[(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

C26H38O3 — CID 143568824

IUPAC[(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
SMILESCCCCCCC(C)(C)c1cc(OC)c(C2C=C(CO)[C@H]3C4C2C43C)c(OC)c1
InChIInChI=1S/C26H38O3/c1-7-8-9-10-11-25(2,3)17-13-19(28-5)21(20(14-17)29-6)18-12-16(15-27)22-24-23(18)26(22,24)4/h12-14,18,22-24,27H,7-11,15H2,1-6H3/t18?,22-,23?,24?,26?/m0/s1
InChIKeyGASRXTMEIYQRQF-FSZBAKPPSA-N
MW398.59 g/mol
LogP5.85
Rot. Bonds10

About [(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

[(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 (PubChem CID 143568824) has the molecular formula C26H38O3 and a molecular weight of 398.59 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID143568824
Molecular FormulaC26H38O3
Molecular Weight398.59 g/mol
Exact Mass398.28
IUPAC Name[(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
SMILESCCCCCCC(C)(C)c1cc(OC)c(C2C=C(CO)[C@H]3C4C2C43C)c(OC)c1
InChIInChI=1S/C26H38O3/c1-7-8-9-10-11-25(2,3)17-13-19(28-5)21(20(14-17)29-6)18-12-16(15-27)22-24-23(18)26(22,24)4/h12-14,18,22-24,27H,7-11,15H2,1-6H3/t18?,22-,23?,24?,26?/m0/s1
InChIKeyGASRXTMEIYQRQF-FSZBAKPPSA-N
XLogP5.85
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.59
LogP ≤ 55.85
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 [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCCCCCC(C)(C)c1cc(OC)c(C2C=C(CO)[C@H]3C4C2C43C)c(OC)c1.
What is the InChIKey of [(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?
The InChIKey is GASRXTMEIYQRQF-FSZBAKPPSA-N. The full InChI is InChI=1S/C26H38O3/c1-7-8-9-10-11-25(2,3)17-13-19(28-5)21(20(14-17)29-6)18-12-16(15-27)22-24-23(18)26(22,24)4/h12-14,18,22-24,27H,7-11,15H2,1-6H3/t18?,22-,23?,24?,26?/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 398.59 g/mol, XLogP of 5.85, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 143568824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).