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

C26H42O3 — CID 70852570

IUPAC[(1S)-6-[2,6-dimethoxy-4-(2-methyloctan-2-yl)cyclohexa-2,4-dien-1-yl]-6-methyl-2-bicyclo[3.1.1]hept-2-enyl]methanol
SMILESCCCCCCC(C)(C)C1=CC(OC)C(C2(C)C3CC=C(CO)[C@H]2C3)C(OC)=C1
InChIInChI=1S/C26H42O3/c1-7-8-9-10-13-25(2,3)20-15-22(28-5)24(23(16-20)29-6)26(4)19-12-11-18(17-27)21(26)14-19/h11,15-16,19,21-22,24,27H,7-10,12-14,17H2,1-6H3/t19?,21-,22?,24?,26?/m1/s1
InChIKeyKDHNUVBNSUIDON-WLYKXQJVSA-N
MW402.62 g/mol
LogP6.05
Rot. Bonds10

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

[(1S)-6-[2,6-dimethoxy-4-(2-methyloctan-2-yl)cyclohexa-2,4-dien-1-yl]-6-methyl-2-bicyclo[3.1.1]hept-2-enyl]methanol (PubChem CID 70852570) has the molecular formula C26H42O3 and a molecular weight of 402.62 g/mol. Its IUPAC name is [(1S)-6-[2,6-dimethoxy-4-(2-methyloctan-2-yl)cyclohexa-2,4-dien-1-yl]-6-methyl-2-bicyclo[3.1.1]hept-2-enyl]methanol.

Molecular Properties

Compound Name[(1S)-6-[2,6-dimethoxy-4-(2-methyloctan-2-yl)cyclohexa-2,4-dien-1-yl]-6-methyl-2-bicyclo[3.1.1]hept-2-enyl]methanol
PubChem CID70852570
Molecular FormulaC26H42O3
Molecular Weight402.62 g/mol
Exact Mass402.31
IUPAC Name[(1S)-6-[2,6-dimethoxy-4-(2-methyloctan-2-yl)cyclohexa-2,4-dien-1-yl]-6-methyl-2-bicyclo[3.1.1]hept-2-enyl]methanol
SMILESCCCCCCC(C)(C)C1=CC(OC)C(C2(C)C3CC=C(CO)[C@H]2C3)C(OC)=C1
InChIInChI=1S/C26H42O3/c1-7-8-9-10-13-25(2,3)20-15-22(28-5)24(23(16-20)29-6)26(4)19-12-11-18(17-27)21(26)14-19/h11,15-16,19,21-22,24,27H,7-10,12-14,17H2,1-6H3/t19?,21-,22?,24?,26?/m1/s1
InChIKeyKDHNUVBNSUIDON-WLYKXQJVSA-N
XLogP6.05
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.62
LogP ≤ 56.05
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)-6-[2,6-dimethoxy-4-(2-methyloctan-2-yl)cyclohexa-2,4-dien-1-yl]-6-methyl-2-bicyclo[3.1.1]hept-2-enyl]methanol?
The IUPAC name of [(1S)-6-[2,6-dimethoxy-4-(2-methyloctan-2-yl)cyclohexa-2,4-dien-1-yl]-6-methyl-2-bicyclo[3.1.1]hept-2-enyl]methanol (CID 70852570) is [(1S)-6-[2,6-dimethoxy-4-(2-methyloctan-2-yl)cyclohexa-2,4-dien-1-yl]-6-methyl-2-bicyclo[3.1.1]hept-2-enyl]methanol.
What is the SMILES notation for [(1S)-6-[2,6-dimethoxy-4-(2-methyloctan-2-yl)cyclohexa-2,4-dien-1-yl]-6-methyl-2-bicyclo[3.1.1]hept-2-enyl]methanol?
The canonical SMILES for [(1S)-6-[2,6-dimethoxy-4-(2-methyloctan-2-yl)cyclohexa-2,4-dien-1-yl]-6-methyl-2-bicyclo[3.1.1]hept-2-enyl]methanol is CCCCCCC(C)(C)C1=CC(OC)C(C2(C)C3CC=C(CO)[C@H]2C3)C(OC)=C1.
What is the InChIKey of [(1S)-6-[2,6-dimethoxy-4-(2-methyloctan-2-yl)cyclohexa-2,4-dien-1-yl]-6-methyl-2-bicyclo[3.1.1]hept-2-enyl]methanol?
The InChIKey is KDHNUVBNSUIDON-WLYKXQJVSA-N. The full InChI is InChI=1S/C26H42O3/c1-7-8-9-10-13-25(2,3)20-15-22(28-5)24(23(16-20)29-6)26(4)19-12-11-18(17-27)21(26)14-19/h11,15-16,19,21-22,24,27H,7-10,12-14,17H2,1-6H3/t19?,21-,22?,24?,26?/m1/s1.
What are the key properties of [(1S)-6-[2,6-dimethoxy-4-(2-methyloctan-2-yl)cyclohexa-2,4-dien-1-yl]-6-methyl-2-bicyclo[3.1.1]hept-2-enyl]methanol?
[(1S)-6-[2,6-dimethoxy-4-(2-methyloctan-2-yl)cyclohexa-2,4-dien-1-yl]-6-methyl-2-bicyclo[3.1.1]hept-2-enyl]methanol has a molecular weight of 402.62 g/mol, XLogP of 6.05, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-6-[2,6-dimethoxy-4-(2-methyloctan-2-yl)cyclohexa-2,4-dien-1-yl]-6-methyl-2-bicyclo[3.1.1]hept-2-enyl]methanol is sourced from PubChem (CID 70852570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).