[(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

C30H46O4 — CID 15614380

IUPAC[(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
SMILESCCCCCCC(C)(C)c1cc(O)c([C@@H]2C=C(COC(=O)C(C)(C)C)[C@@H]3C[C@H]2C3(C)C)c(O)c1
InChIInChI=1S/C30H46O4/c1-9-10-11-12-13-29(5,6)20-15-24(31)26(25(32)16-20)21-14-19(18-34-27(33)28(2,3)4)22-17-23(21)30(22,7)8/h14-16,21-23,31-32H,9-13,17-18H2,1-8H3/t21-,22+,23-/m1/s1
InChIKeyDUKKRYHQQFFRHX-XPWALMASSA-N
MW470.69 g/mol
LogP7.62
Rot. Bonds9

About [(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

[(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 (PubChem CID 15614380) has the molecular formula C30H46O4 and a molecular weight of 470.69 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID15614380
Molecular FormulaC30H46O4
Molecular Weight470.69 g/mol
Exact Mass470.34
IUPAC Name[(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
SMILESCCCCCCC(C)(C)c1cc(O)c([C@@H]2C=C(COC(=O)C(C)(C)C)[C@@H]3C[C@H]2C3(C)C)c(O)c1
InChIInChI=1S/C30H46O4/c1-9-10-11-12-13-29(5,6)20-15-24(31)26(25(32)16-20)21-14-19(18-34-27(33)28(2,3)4)22-17-23(21)30(22,7)8/h14-16,21-23,31-32H,9-13,17-18H2,1-8H3/t21-,22+,23-/m1/s1
InChIKeyDUKKRYHQQFFRHX-XPWALMASSA-N
XLogP7.62
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.69
LogP ≤ 57.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(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 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

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
[(3R,6S)-3-[2,6-dihydroxy-4-(2-methyloctan-2-yl)phenyl]-5,5,6-trimethylcyclohexen-1-yl]methyl 2,2-dimethylpropanoate
CID 163217268
(4S)-4-[2,6-dihydroxy-4-(2-methyloctan-2-yl)phenyl]-6,6-dimethylbicyclo[3.1.1]heptan-2-one;ethane
CID 142270105
[(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
[(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
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
[(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
5-(2-methyloct-7-yn-2-yl)-2-[(1R,2S,5S)-4,6,6-trimethyl-2-bicyclo[3.1.1]hept-3-enyl]benzene-1,3-diol
CID 10215681
(E)-4-[2-[(1R,5R)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-3-hydroxy-5-(2-methyloctan-2-yl)phenoxy]-4-oxobut-2-enoic acid
CID 59984298
3-[2,6-dihydroxy-4-(2-methyloctan-2-yl)phenyl]tetracyclo[4.3.0.01,8.02,9]nonan-5-one
CID 123327049
[2-[(1S,2S,5S)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-3-hydroxy-5-(2-methyloctan-2-yl)phenyl] 4-nitrooxybutanoate
CID 118620235
[(6aS,10aS)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-9-yl]methyl 2,2,2-trifluoroacetate
CID 10576770

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCCCCCC(C)(C)c1cc(O)c([C@@H]2C=C(COC(=O)C(C)(C)C)[C@@H]3C[C@H]2C3(C)C)c(O)c1.
What is the InChIKey of [(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?
The InChIKey is DUKKRYHQQFFRHX-XPWALMASSA-N. The full InChI is InChI=1S/C30H46O4/c1-9-10-11-12-13-29(5,6)20-15-24(31)26(25(32)16-20)21-14-19(18-34-27(33)28(2,3)4)22-17-23(21)30(22,7)8/h14-16,21-23,31-32H,9-13,17-18H2,1-8H3/t21-,22+,23-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 470.69 g/mol, XLogP of 7.62, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 15614380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).