2-[4-(hydroxymethyl)-6,6-dimethyl-2-bicyclo[3.1.1]hept-3-enyl]-5-(2-methyloctan-2-yl)benzene-1,3-diol

C25H38O3 — CID 11246164

IUPAC2-[4-(hydroxymethyl)-6,6-dimethyl-2-bicyclo[3.1.1]hept-3-enyl]-5-(2-methyloctan-2-yl)benzene-1,3-diol
SMILESCCCCCCC(C)(C)c1cc(O)c(C2C=C(CO)C3CC2C3(C)C)c(O)c1
InChIInChI=1S/C25H38O3/c1-6-7-8-9-10-24(2,3)17-12-21(27)23(22(28)13-17)18-11-16(15-26)19-14-20(18)25(19,4)5/h11-13,18-20,26-28H,6-10,14-15H2,1-5H3
InChIKeyQATCJFQTXANKMO-UHFFFAOYSA-N
MW386.58 g/mol
LogP6.02
Rot. Bonds8

About 2-[4-(hydroxymethyl)-6,6-dimethyl-2-bicyclo[3.1.1]hept-3-enyl]-5-(2-methyloctan-2-yl)benzene-1,3-diol

2-[4-(hydroxymethyl)-6,6-dimethyl-2-bicyclo[3.1.1]hept-3-enyl]-5-(2-methyloctan-2-yl)benzene-1,3-diol (PubChem CID 11246164) has the molecular formula C25H38O3 and a molecular weight of 386.58 g/mol. Its IUPAC name is 2-[4-(hydroxymethyl)-6,6-dimethyl-2-bicyclo[3.1.1]hept-3-enyl]-5-(2-methyloctan-2-yl)benzene-1,3-diol.

Molecular Properties

Compound Name2-[4-(hydroxymethyl)-6,6-dimethyl-2-bicyclo[3.1.1]hept-3-enyl]-5-(2-methyloctan-2-yl)benzene-1,3-diol
PubChem CID11246164
Molecular FormulaC25H38O3
Molecular Weight386.58 g/mol
Exact Mass386.28
IUPAC Name2-[4-(hydroxymethyl)-6,6-dimethyl-2-bicyclo[3.1.1]hept-3-enyl]-5-(2-methyloctan-2-yl)benzene-1,3-diol
SMILESCCCCCCC(C)(C)c1cc(O)c(C2C=C(CO)C3CC2C3(C)C)c(O)c1
InChIInChI=1S/C25H38O3/c1-6-7-8-9-10-24(2,3)17-12-21(27)23(22(28)13-17)18-11-16(15-26)19-14-20(18)25(19,4)5/h11-13,18-20,26-28H,6-10,14-15H2,1-5H3
InChIKeyQATCJFQTXANKMO-UHFFFAOYSA-N
XLogP6.02
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.58
LogP ≤ 56.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(1R,4R,5R)-4-[2,6-dihydroxy-4-(2-methyloctan-2-yl)phenyl]-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl 2,2-dimethylpropanoate
CID 15614380
[(1S,4S,5S)-4-[2-methoxy-6-methyl-4-(2-methyloctan-2-yl)phenyl]-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methanol
CID 174171863
[(5S)-4-[2,6-dimethoxy-4-(2-methyloctan-2-yl)phenyl]-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methanol;fluoroform
CID 176561114
(4S)-4-[2,6-dihydroxy-4-(2-methyloctan-2-yl)phenyl]-6,6-dimethylbicyclo[3.1.1]heptan-2-one;ethane
CID 142270105
5-(2-methyloct-7-yn-2-yl)-2-[(1R,2S,5S)-4,6,6-trimethyl-2-bicyclo[3.1.1]hept-3-enyl]benzene-1,3-diol
CID 10215681
3-[2,6-dihydroxy-4-(2-methyloctan-2-yl)phenyl]tetracyclo[4.3.0.01,8.02,9]nonan-5-one
CID 123327049
2-cyclohexyl-5-(2-methyloctan-2-yl)benzene-1,3-diol
CID 21087760
(E)-4-[2-[(1R,5R)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-3-hydroxy-5-(2-methyloctan-2-yl)phenoxy]-4-oxobut-2-enoic acid
CID 59984298
(4S,5S)-4-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]-6,6-dimethylbicyclo[3.1.1]heptan-2-one
CID 142270119
[2-[(1S,2S,5S)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-3-hydroxy-5-(2-methyloctan-2-yl)phenyl] 4-nitrooxybutanoate
CID 118620235
(6aR,11aR)-6,6,10-trimethyl-3-(2-methyloctan-2-yl)-7,8,9,11a-tetrahydro-6aH-cyclohepta[c]chromen-1-ol
CID 22807631
[(1S,4S,5S)-4-[4-[hexyl(dimethyl)silyl]-2,6-dimethoxyphenyl]-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methanol
CID 155679008

Frequently Asked Questions

What is the IUPAC name of 2-[4-(hydroxymethyl)-6,6-dimethyl-2-bicyclo[3.1.1]hept-3-enyl]-5-(2-methyloctan-2-yl)benzene-1,3-diol?
The IUPAC name of 2-[4-(hydroxymethyl)-6,6-dimethyl-2-bicyclo[3.1.1]hept-3-enyl]-5-(2-methyloctan-2-yl)benzene-1,3-diol (CID 11246164) is 2-[4-(hydroxymethyl)-6,6-dimethyl-2-bicyclo[3.1.1]hept-3-enyl]-5-(2-methyloctan-2-yl)benzene-1,3-diol.
What is the SMILES notation for 2-[4-(hydroxymethyl)-6,6-dimethyl-2-bicyclo[3.1.1]hept-3-enyl]-5-(2-methyloctan-2-yl)benzene-1,3-diol?
The canonical SMILES for 2-[4-(hydroxymethyl)-6,6-dimethyl-2-bicyclo[3.1.1]hept-3-enyl]-5-(2-methyloctan-2-yl)benzene-1,3-diol is CCCCCCC(C)(C)c1cc(O)c(C2C=C(CO)C3CC2C3(C)C)c(O)c1.
What is the InChIKey of 2-[4-(hydroxymethyl)-6,6-dimethyl-2-bicyclo[3.1.1]hept-3-enyl]-5-(2-methyloctan-2-yl)benzene-1,3-diol?
The InChIKey is QATCJFQTXANKMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38O3/c1-6-7-8-9-10-24(2,3)17-12-21(27)23(22(28)13-17)18-11-16(15-26)19-14-20(18)25(19,4)5/h11-13,18-20,26-28H,6-10,14-15H2,1-5H3.
What are the key properties of 2-[4-(hydroxymethyl)-6,6-dimethyl-2-bicyclo[3.1.1]hept-3-enyl]-5-(2-methyloctan-2-yl)benzene-1,3-diol?
2-[4-(hydroxymethyl)-6,6-dimethyl-2-bicyclo[3.1.1]hept-3-enyl]-5-(2-methyloctan-2-yl)benzene-1,3-diol has a molecular weight of 386.58 g/mol, XLogP of 6.02, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(hydroxymethyl)-6,6-dimethyl-2-bicyclo[3.1.1]hept-3-enyl]-5-(2-methyloctan-2-yl)benzene-1,3-diol is sourced from PubChem (CID 11246164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).