[(1S,4S,5S)-4-[2,6-dimethoxy-4-(2-methyloctan-2-yl)cyclohexa-2,4-dien-1-yl]-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methanol

C27H44O3 — CID 71174517

IUPAC[(1S,4S,5S)-4-[2,6-dimethoxy-4-(2-methyloctan-2-yl)cyclohexa-2,4-dien-1-yl]-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methanol
SMILESCCCCCCC(C)(C)C1=CC(OC)C([C@H]2C=C(CO)[C@H]3C[C@@H]2C3(C)C)C(OC)=C1
InChIInChI=1S/C27H44O3/c1-8-9-10-11-12-26(2,3)19-14-23(29-6)25(24(15-19)30-7)20-13-18(17-28)21-16-22(20)27(21,4)5/h13-15,20-23,25,28H,8-12,16-17H2,1-7H3/t20-,21+,22-,23?,25?/m0/s1
InChIKeyMVKMYWYWONHTQS-ZNNVFJKUSA-N
MW416.65 g/mol
LogP6.30
Rot. Bonds10

About [(1S,4S,5S)-4-[2,6-dimethoxy-4-(2-methyloctan-2-yl)cyclohexa-2,4-dien-1-yl]-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methanol

[(1S,4S,5S)-4-[2,6-dimethoxy-4-(2-methyloctan-2-yl)cyclohexa-2,4-dien-1-yl]-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methanol (PubChem CID 71174517) has the molecular formula C27H44O3 and a molecular weight of 416.65 g/mol. Its IUPAC name is [(1S,4S,5S)-4-[2,6-dimethoxy-4-(2-methyloctan-2-yl)cyclohexa-2,4-dien-1-yl]-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methanol.

Molecular Properties

Compound Name[(1S,4S,5S)-4-[2,6-dimethoxy-4-(2-methyloctan-2-yl)cyclohexa-2,4-dien-1-yl]-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methanol
PubChem CID71174517
Molecular FormulaC27H44O3
Molecular Weight416.65 g/mol
Exact Mass416.33
IUPAC Name[(1S,4S,5S)-4-[2,6-dimethoxy-4-(2-methyloctan-2-yl)cyclohexa-2,4-dien-1-yl]-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methanol
SMILESCCCCCCC(C)(C)C1=CC(OC)C([C@H]2C=C(CO)[C@H]3C[C@@H]2C3(C)C)C(OC)=C1
InChIInChI=1S/C27H44O3/c1-8-9-10-11-12-26(2,3)19-14-23(29-6)25(24(15-19)30-7)20-13-18(17-28)21-16-22(20)27(21,4)5/h13-15,20-23,25,28H,8-12,16-17H2,1-7H3/t20-,21+,22-,23?,25?/m0/s1
InChIKeyMVKMYWYWONHTQS-ZNNVFJKUSA-N
XLogP6.30
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.65
LogP ≤ 56.30
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of [(1S,4S,5S)-4-[2,6-dimethoxy-4-(2-methyloctan-2-yl)cyclohexa-2,4-dien-1-yl]-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methanol?
The IUPAC name of [(1S,4S,5S)-4-[2,6-dimethoxy-4-(2-methyloctan-2-yl)cyclohexa-2,4-dien-1-yl]-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methanol (CID 71174517) is [(1S,4S,5S)-4-[2,6-dimethoxy-4-(2-methyloctan-2-yl)cyclohexa-2,4-dien-1-yl]-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methanol.
What is the SMILES notation for [(1S,4S,5S)-4-[2,6-dimethoxy-4-(2-methyloctan-2-yl)cyclohexa-2,4-dien-1-yl]-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methanol?
The canonical SMILES for [(1S,4S,5S)-4-[2,6-dimethoxy-4-(2-methyloctan-2-yl)cyclohexa-2,4-dien-1-yl]-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methanol is CCCCCCC(C)(C)C1=CC(OC)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-[2,6-dimethoxy-4-(2-methyloctan-2-yl)cyclohexa-2,4-dien-1-yl]-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methanol?
The InChIKey is MVKMYWYWONHTQS-ZNNVFJKUSA-N. The full InChI is InChI=1S/C27H44O3/c1-8-9-10-11-12-26(2,3)19-14-23(29-6)25(24(15-19)30-7)20-13-18(17-28)21-16-22(20)27(21,4)5/h13-15,20-23,25,28H,8-12,16-17H2,1-7H3/t20-,21+,22-,23?,25?/m0/s1.
What are the key properties of [(1S,4S,5S)-4-[2,6-dimethoxy-4-(2-methyloctan-2-yl)cyclohexa-2,4-dien-1-yl]-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methanol?
[(1S,4S,5S)-4-[2,6-dimethoxy-4-(2-methyloctan-2-yl)cyclohexa-2,4-dien-1-yl]-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methanol has a molecular weight of 416.65 g/mol, XLogP of 6.30, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4S,5S)-4-[2,6-dimethoxy-4-(2-methyloctan-2-yl)cyclohexa-2,4-dien-1-yl]-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methanol is sourced from PubChem (CID 71174517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).