[(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

C27H42O2 — CID 174171863

IUPAC[(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
SMILESCCCCCCC(C)(C)c1cc(C)c([C@H]2C=C(CO)[C@H]3C[C@@H]2C3(C)C)c(OC)c1
InChIInChI=1S/C27H42O2/c1-8-9-10-11-12-26(3,4)20-13-18(2)25(24(15-20)29-7)21-14-19(17-28)22-16-23(21)27(22,5)6/h13-15,21-23,28H,8-12,16-17H2,1-7H3/t21-,22+,23-/m0/s1
InChIKeyKQSMBJSOOSOYGT-ZRBLBEILSA-N
MW398.63 g/mol
LogP6.93
Rot. Bonds9

About [(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

[(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 (PubChem CID 174171863) has the molecular formula C27H42O2 and a molecular weight of 398.63 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID174171863
Molecular FormulaC27H42O2
Molecular Weight398.63 g/mol
Exact Mass398.32
IUPAC Name[(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
SMILESCCCCCCC(C)(C)c1cc(C)c([C@H]2C=C(CO)[C@H]3C[C@@H]2C3(C)C)c(OC)c1
InChIInChI=1S/C27H42O2/c1-8-9-10-11-12-26(3,4)20-13-18(2)25(24(15-20)29-7)21-14-19(17-28)22-16-23(21)27(22,5)6/h13-15,21-23,28H,8-12,16-17H2,1-7H3/t21-,22+,23-/m0/s1
InChIKeyKQSMBJSOOSOYGT-ZRBLBEILSA-N
XLogP6.93
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.63
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

[(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
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
[(2S,6S)-5-[2,6-dimethoxy-4-(2-methyloctan-2-yl)phenyl]-1-methyl-3-tricyclo[4.1.0.02,7]hept-3-enyl]methanol
CID 143568824
[(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
[(1S,4S,5S)-4-[4-(1,1-difluorooctyl)-2,6-dimethoxyphenyl]-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl nitrate
CID 118620274
bis[7,7-difluoro-7-[4-[(1R,2S,5S)-4-(hydroxymethyl)-6,6-dimethyl-2-bicyclo[3.1.1]hept-3-enyl]-3,5-dimethoxyphenyl]heptoxy]-oxoazanium
CID 118620283
[(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
pentyl 2-[4-[(1R,2S,5S)-6,6-dimethyl-4-(nitrooxymethyl)-2-bicyclo[3.1.1]hept-3-enyl]-3,5-dimethoxyphenyl]-2-methylpropanoate
CID 118620532
[(1S,4S,5S)-4-(2,6-dimethoxy-4-phenylphenyl)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methanol
CID 162420201
(6aR,10aR)-1-methoxy-6,6,9-trimethyl-3-(2-methylheptan-2-yl)-6a,7,8,10a-tetrahydrobenzo[c]chromene
CID 44581105
N-[[(1S,4S,5S)-4-[4-(8-amino-2-methyloctan-2-yl)-2,6-dimethoxyphenyl]-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]pent-4-ynamide
CID 176561119
(6aR,9S,10aR)-1-methoxy-6,6-dimethyl-3-(2-methylheptan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-9-ol
CID 11660778

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCCCCCC(C)(C)c1cc(C)c([C@H]2C=C(CO)[C@H]3C[C@@H]2C3(C)C)c(OC)c1.
What is the InChIKey of [(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?
The InChIKey is KQSMBJSOOSOYGT-ZRBLBEILSA-N. The full InChI is InChI=1S/C27H42O2/c1-8-9-10-11-12-26(3,4)20-13-18(2)25(24(15-20)29-7)21-14-19(17-28)22-16-23(21)27(22,5)6/h13-15,21-23,28H,8-12,16-17H2,1-7H3/t21-,22+,23-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 398.63 g/mol, XLogP of 6.93, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 174171863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).