[(1S,4R)-2-[2,6-dimethoxy-4-(2-methyloctan-2-yl)phenyl]-7,7-dimethyl-1-bicyclo[2.2.1]hept-2-enyl]methanol

C27H42O3 — CID 67207173

IUPAC[(1S,4R)-2-[2,6-dimethoxy-4-(2-methyloctan-2-yl)phenyl]-7,7-dimethyl-1-bicyclo[2.2.1]hept-2-enyl]methanol
SMILESCCCCCCC(C)(C)c1cc(OC)c(C2=C[C@H]3CC[C@]2(CO)C3(C)C)c(OC)c1
InChIInChI=1S/C27H42O3/c1-8-9-10-11-13-25(2,3)20-16-22(29-6)24(23(17-20)30-7)21-15-19-12-14-27(21,18-28)26(19,4)5/h15-17,19,28H,8-14,18H2,1-7H3/t19-,27-/m1/s1
InChIKeyORJLSGKGXZBYAI-XHCCPWGMSA-N
MW414.63 g/mol
LogP6.76
Rot. Bonds10

About [(1S,4R)-2-[2,6-dimethoxy-4-(2-methyloctan-2-yl)phenyl]-7,7-dimethyl-1-bicyclo[2.2.1]hept-2-enyl]methanol

[(1S,4R)-2-[2,6-dimethoxy-4-(2-methyloctan-2-yl)phenyl]-7,7-dimethyl-1-bicyclo[2.2.1]hept-2-enyl]methanol (PubChem CID 67207173) has the molecular formula C27H42O3 and a molecular weight of 414.63 g/mol. Its IUPAC name is [(1S,4R)-2-[2,6-dimethoxy-4-(2-methyloctan-2-yl)phenyl]-7,7-dimethyl-1-bicyclo[2.2.1]hept-2-enyl]methanol.

Molecular Properties

Compound Name[(1S,4R)-2-[2,6-dimethoxy-4-(2-methyloctan-2-yl)phenyl]-7,7-dimethyl-1-bicyclo[2.2.1]hept-2-enyl]methanol
PubChem CID67207173
Molecular FormulaC27H42O3
Molecular Weight414.63 g/mol
Exact Mass414.31
IUPAC Name[(1S,4R)-2-[2,6-dimethoxy-4-(2-methyloctan-2-yl)phenyl]-7,7-dimethyl-1-bicyclo[2.2.1]hept-2-enyl]methanol
SMILESCCCCCCC(C)(C)c1cc(OC)c(C2=C[C@H]3CC[C@]2(CO)C3(C)C)c(OC)c1
InChIInChI=1S/C27H42O3/c1-8-9-10-11-13-25(2,3)20-16-22(29-6)24(23(17-20)30-7)21-15-19-12-14-27(21,18-28)26(19,4)5/h15-17,19,28H,8-14,18H2,1-7H3/t19-,27-/m1/s1
InChIKeyORJLSGKGXZBYAI-XHCCPWGMSA-N
XLogP6.76
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.63
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,4R)-2-[2,6-dimethoxy-4-(2-methyloctan-2-yl)phenyl]-7,7-dimethyl-1-bicyclo[2.2.1]hept-2-enyl]methanol?
The IUPAC name of [(1S,4R)-2-[2,6-dimethoxy-4-(2-methyloctan-2-yl)phenyl]-7,7-dimethyl-1-bicyclo[2.2.1]hept-2-enyl]methanol (CID 67207173) is [(1S,4R)-2-[2,6-dimethoxy-4-(2-methyloctan-2-yl)phenyl]-7,7-dimethyl-1-bicyclo[2.2.1]hept-2-enyl]methanol.
What is the SMILES notation for [(1S,4R)-2-[2,6-dimethoxy-4-(2-methyloctan-2-yl)phenyl]-7,7-dimethyl-1-bicyclo[2.2.1]hept-2-enyl]methanol?
The canonical SMILES for [(1S,4R)-2-[2,6-dimethoxy-4-(2-methyloctan-2-yl)phenyl]-7,7-dimethyl-1-bicyclo[2.2.1]hept-2-enyl]methanol is CCCCCCC(C)(C)c1cc(OC)c(C2=C[C@H]3CC[C@]2(CO)C3(C)C)c(OC)c1.
What is the InChIKey of [(1S,4R)-2-[2,6-dimethoxy-4-(2-methyloctan-2-yl)phenyl]-7,7-dimethyl-1-bicyclo[2.2.1]hept-2-enyl]methanol?
The InChIKey is ORJLSGKGXZBYAI-XHCCPWGMSA-N. The full InChI is InChI=1S/C27H42O3/c1-8-9-10-11-13-25(2,3)20-16-22(29-6)24(23(17-20)30-7)21-15-19-12-14-27(21,18-28)26(19,4)5/h15-17,19,28H,8-14,18H2,1-7H3/t19-,27-/m1/s1.
What are the key properties of [(1S,4R)-2-[2,6-dimethoxy-4-(2-methyloctan-2-yl)phenyl]-7,7-dimethyl-1-bicyclo[2.2.1]hept-2-enyl]methanol?
[(1S,4R)-2-[2,6-dimethoxy-4-(2-methyloctan-2-yl)phenyl]-7,7-dimethyl-1-bicyclo[2.2.1]hept-2-enyl]methanol has a molecular weight of 414.63 g/mol, XLogP of 6.76, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4R)-2-[2,6-dimethoxy-4-(2-methyloctan-2-yl)phenyl]-7,7-dimethyl-1-bicyclo[2.2.1]hept-2-enyl]methanol is sourced from PubChem (CID 67207173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).