[4-[2,6-dimethoxy-4-(2-methylhexan-2-yl)phenyl]-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methanol

C25H38O3 — CID 171344030

IUPAC[4-[2,6-dimethoxy-4-(2-methylhexan-2-yl)phenyl]-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methanol
SMILESCCCCC(C)(C)c1cc(OC)c(C2C=C(CO)C3CC2C3(C)C)c(OC)c1
InChIInChI=1S/C25H38O3/c1-8-9-10-24(2,3)17-12-21(27-6)23(22(13-17)28-7)18-11-16(15-26)19-14-20(18)25(19,4)5/h11-13,18-20,26H,8-10,14-15H2,1-7H3
InChIKeyREAOHZUTYXLMNM-UHFFFAOYSA-N
MW386.58 g/mol
LogP5.85
Rot. Bonds8

About [4-[2,6-dimethoxy-4-(2-methylhexan-2-yl)phenyl]-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methanol

[4-[2,6-dimethoxy-4-(2-methylhexan-2-yl)phenyl]-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methanol (PubChem CID 171344030) has the molecular formula C25H38O3 and a molecular weight of 386.58 g/mol. Its IUPAC name is [4-[2,6-dimethoxy-4-(2-methylhexan-2-yl)phenyl]-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methanol.

Molecular Properties

Compound Name[4-[2,6-dimethoxy-4-(2-methylhexan-2-yl)phenyl]-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methanol
PubChem CID171344030
Molecular FormulaC25H38O3
Molecular Weight386.58 g/mol
Exact Mass386.28
IUPAC Name[4-[2,6-dimethoxy-4-(2-methylhexan-2-yl)phenyl]-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methanol
SMILESCCCCC(C)(C)c1cc(OC)c(C2C=C(CO)C3CC2C3(C)C)c(OC)c1
InChIInChI=1S/C25H38O3/c1-8-9-10-24(2,3)17-12-21(27-6)23(22(13-17)28-7)18-11-16(15-26)19-14-20(18)25(19,4)5/h11-13,18-20,26H,8-10,14-15H2,1-7H3
InChIKeyREAOHZUTYXLMNM-UHFFFAOYSA-N
XLogP5.85
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.58
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[2,6-dimethoxy-4-(2-methylhexan-2-yl)phenyl]-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methanol?
The IUPAC name of [4-[2,6-dimethoxy-4-(2-methylhexan-2-yl)phenyl]-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methanol (CID 171344030) is [4-[2,6-dimethoxy-4-(2-methylhexan-2-yl)phenyl]-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methanol.
What is the SMILES notation for [4-[2,6-dimethoxy-4-(2-methylhexan-2-yl)phenyl]-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methanol?
The canonical SMILES for [4-[2,6-dimethoxy-4-(2-methylhexan-2-yl)phenyl]-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methanol is CCCCC(C)(C)c1cc(OC)c(C2C=C(CO)C3CC2C3(C)C)c(OC)c1.
What is the InChIKey of [4-[2,6-dimethoxy-4-(2-methylhexan-2-yl)phenyl]-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methanol?
The InChIKey is REAOHZUTYXLMNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38O3/c1-8-9-10-24(2,3)17-12-21(27-6)23(22(13-17)28-7)18-11-16(15-26)19-14-20(18)25(19,4)5/h11-13,18-20,26H,8-10,14-15H2,1-7H3.
What are the key properties of [4-[2,6-dimethoxy-4-(2-methylhexan-2-yl)phenyl]-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methanol?
[4-[2,6-dimethoxy-4-(2-methylhexan-2-yl)phenyl]-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methanol has a molecular weight of 386.58 g/mol, XLogP of 5.85, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2,6-dimethoxy-4-(2-methylhexan-2-yl)phenyl]-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methanol is sourced from PubChem (CID 171344030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).