[(5S)-4-[2,6-dimethoxy-4-(2-methyloctan-2-yl)phenyl]-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methanol;fluoroform

C28H43F3O3 — CID 176561114

IUPAC[(5S)-4-[2,6-dimethoxy-4-(2-methyloctan-2-yl)phenyl]-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methanol;fluoroform
SMILESCCCCCCC(C)(C)c1cc(OC)c(C2C=C(CO)C3C[C@@H]2C3(C)C)c(OC)c1.FC(F)F
InChIInChI=1S/C27H42O3.CHF3/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;2-1(3)4/h13-15,20-22,28H,8-12,16-17H2,1-7H3;1H/t20?,21?,22-;/m0./s1
InChIKeyUVPGNQVARYQJIA-IHLBFOHUSA-N
MW484.64 g/mol
LogP7.81
Rot. Bonds10

About [(5S)-4-[2,6-dimethoxy-4-(2-methyloctan-2-yl)phenyl]-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methanol;fluoroform

[(5S)-4-[2,6-dimethoxy-4-(2-methyloctan-2-yl)phenyl]-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methanol;fluoroform (PubChem CID 176561114) has the molecular formula C28H43F3O3 and a molecular weight of 484.64 g/mol. Its IUPAC name is [(5S)-4-[2,6-dimethoxy-4-(2-methyloctan-2-yl)phenyl]-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methanol;fluoroform.

Molecular Properties

Compound Name[(5S)-4-[2,6-dimethoxy-4-(2-methyloctan-2-yl)phenyl]-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methanol;fluoroform
PubChem CID176561114
Molecular FormulaC28H43F3O3
Molecular Weight484.64 g/mol
Exact Mass484.32
IUPAC Name[(5S)-4-[2,6-dimethoxy-4-(2-methyloctan-2-yl)phenyl]-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methanol;fluoroform
SMILESCCCCCCC(C)(C)c1cc(OC)c(C2C=C(CO)C3C[C@@H]2C3(C)C)c(OC)c1.FC(F)F
InChIInChI=1S/C27H42O3.CHF3/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;2-1(3)4/h13-15,20-22,28H,8-12,16-17H2,1-7H3;1H/t20?,21?,22-;/m0./s1
InChIKeyUVPGNQVARYQJIA-IHLBFOHUSA-N
XLogP7.81
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.64
LogP ≤ 57.81
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'}

Analyze [(5S)-4-[2,6-dimethoxy-4-(2-methyloctan-2-yl)phenyl]-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methanol;fluoroform with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1S,4S,5S)-4-[2-methoxy-6-methyl-4-(2-methyloctan-2-yl)phenyl]-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methanol
CID 174171863
2-[4-(hydroxymethyl)-6,6-dimethyl-2-bicyclo[3.1.1]hept-3-enyl]-5-(2-methyloctan-2-yl)benzene-1,3-diol
CID 11246164
[(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
[(1S,4S,5S)-4-[4-[hexyl(dimethyl)silyl]-2,6-dimethoxyphenyl]-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methanol
CID 155679008
[(1S,4S,5S)-4-[4-(1,1-difluorooctyl)-2,6-dimethoxyphenyl]-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl nitrate
CID 118620274
bis[7,7-difluoro-7-[4-[(1R,2S,5S)-4-(hydroxymethyl)-6,6-dimethyl-2-bicyclo[3.1.1]hept-3-enyl]-3,5-dimethoxyphenyl]heptoxy]-oxoazanium
CID 118620283
[(1S,4S,5S)-4-(2,6-dimethoxy-4-phenylphenyl)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methanol
CID 162420201
[(1R,4R,5R)-4-[2,6-dihydroxy-4-(2-methyloctan-2-yl)phenyl]-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl 2,2-dimethylpropanoate
CID 15614380
pentyl 2-[4-[(1R,2S,5S)-6,6-dimethyl-4-(nitrooxymethyl)-2-bicyclo[3.1.1]hept-3-enyl]-3,5-dimethoxyphenyl]-2-methylpropanoate
CID 118620532
N-[[(1S,4S,5S)-4-[4-(8-amino-2-methyloctan-2-yl)-2,6-dimethoxyphenyl]-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]pent-4-ynamide
CID 176561119
(6aR,9S,10aR)-1-methoxy-6,6-dimethyl-3-(2-methylheptan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-9-ol
CID 11660778
(6aR,10aR)-1-methoxy-6,6,9-trimethyl-3-(2-methylheptan-2-yl)-6a,7,8,10a-tetrahydrobenzo[c]chromene
CID 44581105

Frequently Asked Questions

What is the IUPAC name of [(5S)-4-[2,6-dimethoxy-4-(2-methyloctan-2-yl)phenyl]-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methanol;fluoroform?
The IUPAC name of [(5S)-4-[2,6-dimethoxy-4-(2-methyloctan-2-yl)phenyl]-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methanol;fluoroform (CID 176561114) is [(5S)-4-[2,6-dimethoxy-4-(2-methyloctan-2-yl)phenyl]-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methanol;fluoroform.
What is the SMILES notation for [(5S)-4-[2,6-dimethoxy-4-(2-methyloctan-2-yl)phenyl]-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methanol;fluoroform?
The canonical SMILES for [(5S)-4-[2,6-dimethoxy-4-(2-methyloctan-2-yl)phenyl]-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methanol;fluoroform is CCCCCCC(C)(C)c1cc(OC)c(C2C=C(CO)C3C[C@@H]2C3(C)C)c(OC)c1.FC(F)F.
What is the InChIKey of [(5S)-4-[2,6-dimethoxy-4-(2-methyloctan-2-yl)phenyl]-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methanol;fluoroform?
The InChIKey is UVPGNQVARYQJIA-IHLBFOHUSA-N. The full InChI is InChI=1S/C27H42O3.CHF3/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;2-1(3)4/h13-15,20-22,28H,8-12,16-17H2,1-7H3;1H/t20?,21?,22-;/m0./s1.
What are the key properties of [(5S)-4-[2,6-dimethoxy-4-(2-methyloctan-2-yl)phenyl]-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methanol;fluoroform?
[(5S)-4-[2,6-dimethoxy-4-(2-methyloctan-2-yl)phenyl]-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methanol;fluoroform has a molecular weight of 484.64 g/mol, XLogP of 7.81, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-4-[2,6-dimethoxy-4-(2-methyloctan-2-yl)phenyl]-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methanol;fluoroform is sourced from PubChem (CID 176561114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).