4-Nerolidylcatechol
C₂₁H₃₀O₂·314.500 g/mol·CID 5352089
IUPAC: 4-[(6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]benzene-1,2-diol
Also known as: 74683-11-7, 4-[(6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]benzene-1,2-diol, DTXSID201315787, 4-((6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl)benzene-1,2-diol, RefChem:912713 (+8 more)
Molecular Structure
Molecular Propertiesmass · H-bonds · stereo
Molecular Weight
314.500g/mol
Exact Mass
314.224580Da
Monoisotopic Mass
314.224580Da
XLogP
7.0
Polar Surface Area
40.5Ų
Complexity
431
Formal Charge
0
H-Bond Donors
2
H-Bond Acceptors
2
Rotatable Bonds
8
Heavy Atoms
23
Stereo Centers
0
Bond Stereo
1
Drug-Likeness (Lipinski's Rule of Five)
✓ 314.5 g/mol
MW ≤ 500
✗ 7.0
LogP ≤ 5
✓ 2
H-bond donors ≤ 5
✓ 2
H-bond acceptors ≤ 10
1 violation — may still have acceptable bioavailability
Chemical IdentifiersSMILES · InChI
InChI
InChI=1S/C21H30O2/c1-6-21(5,18-12-13-19(22)20(23)15-18)14-8-11-17(4)10-7-9-16(2)3/h6,9,11-13,15,22-23H,1,7-8,10,14H2,2-5H3/b17-11+
Isomers8 compounds with formula C₂₁H₃₀O₂
(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 5994 · 314.5 g/mol
2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol
CID 644019 · 314.5 g/mol
(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol
CID 16078 · 314.5 g/mol
(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol
CID 638026 · 314.5 g/mol
2-methyl-2-(4-methylpent-3-enyl)-7-pentylchromen-5-ol
CID 30219 · 314.5 g/mol
4-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol
CID 89949 · 314.5 g/mol
5-[(8Z,11Z)-pentadeca-8,11,14-trienyl]benzene-1,3-diol
CID 13259919 · 314.5 g/mol
2-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]benzene-1,4-diol
CID 72185 · 314.5 g/mol