[(3R,6S)-3-[2,6-dihydroxy-4-(2-methyloctan-2-yl)phenyl]-5,5,6-trimethylcyclohexen-1-yl]methyl 2,2-dimethylpropanoate

C30H48O4 — CID 163217268

IUPAC[(3R,6S)-3-[2,6-dihydroxy-4-(2-methyloctan-2-yl)phenyl]-5,5,6-trimethylcyclohexen-1-yl]methyl 2,2-dimethylpropanoate
SMILESCCCCCCC(C)(C)c1cc(O)c([C@H]2C=C(COC(=O)C(C)(C)C)[C@@H](C)C(C)(C)C2)c(O)c1
InChIInChI=1S/C30H48O4/c1-10-11-12-13-14-29(6,7)23-16-24(31)26(25(32)17-23)21-15-22(20(2)30(8,9)18-21)19-34-27(33)28(3,4)5/h15-17,20-21,31-32H,10-14,18-19H2,1-9H3/t20-,21+/m1/s1
InChIKeyRJJMPAFGSOQPNC-RTWAWAEBSA-N
MW472.71 g/mol
LogP8.01
Rot. Bonds9

About [(3R,6S)-3-[2,6-dihydroxy-4-(2-methyloctan-2-yl)phenyl]-5,5,6-trimethylcyclohexen-1-yl]methyl 2,2-dimethylpropanoate

[(3R,6S)-3-[2,6-dihydroxy-4-(2-methyloctan-2-yl)phenyl]-5,5,6-trimethylcyclohexen-1-yl]methyl 2,2-dimethylpropanoate (PubChem CID 163217268) has the molecular formula C30H48O4 and a molecular weight of 472.71 g/mol. Its IUPAC name is [(3R,6S)-3-[2,6-dihydroxy-4-(2-methyloctan-2-yl)phenyl]-5,5,6-trimethylcyclohexen-1-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(3R,6S)-3-[2,6-dihydroxy-4-(2-methyloctan-2-yl)phenyl]-5,5,6-trimethylcyclohexen-1-yl]methyl 2,2-dimethylpropanoate
PubChem CID163217268
Molecular FormulaC30H48O4
Molecular Weight472.71 g/mol
Exact Mass472.36
IUPAC Name[(3R,6S)-3-[2,6-dihydroxy-4-(2-methyloctan-2-yl)phenyl]-5,5,6-trimethylcyclohexen-1-yl]methyl 2,2-dimethylpropanoate
SMILESCCCCCCC(C)(C)c1cc(O)c([C@H]2C=C(COC(=O)C(C)(C)C)[C@@H](C)C(C)(C)C2)c(O)c1
InChIInChI=1S/C30H48O4/c1-10-11-12-13-14-29(6,7)23-16-24(31)26(25(32)17-23)21-15-22(20(2)30(8,9)18-21)19-34-27(33)28(3,4)5/h15-17,20-21,31-32H,10-14,18-19H2,1-9H3/t20-,21+/m1/s1
InChIKeyRJJMPAFGSOQPNC-RTWAWAEBSA-N
XLogP8.01
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.71
LogP ≤ 58.01
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 [(3R,6S)-3-[2,6-dihydroxy-4-(2-methyloctan-2-yl)phenyl]-5,5,6-trimethylcyclohexen-1-yl]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

[(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
2-(4-hydroxy-3-methylcyclohex-2-en-1-yl)-5-(2-methyloctan-2-yl)benzene-1,3-diol;propane
CID 145231065
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
3-[2,6-dihydroxy-4-(2-methyloctan-2-yl)phenyl]-7,7-dimethylbicyclo[2.2.1]heptane-1-carboxylic acid
CID 53237275
2-cyclohexyl-5-(2-methyloctan-2-yl)benzene-1,3-diol
CID 21087760
[(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
(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,8,10a-tetrahydrobenzo[c]chromene-9-carbaldehyde
CID 14465379
7,7-dimethyl-3-(2-methyloctan-2-yl)-6,8,9,9a-tetrahydro-5aH-dibenzofuran-1-ol
CID 57434781
[(6aS,10aS)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-9-yl]methyl 2-aminoacetate
CID 15433415
(4S)-4-[2,6-dihydroxy-4-(2-methyloctan-2-yl)phenyl]-6,6-dimethylbicyclo[3.1.1]heptan-2-one;ethane
CID 142270105
(1R,3R,4R)-3-[2,6-dihydroxy-4-(2-methyloctan-2-yl)phenyl]-4-prop-1-en-2-ylcyclohexane-1-carboxamide
CID 90128567
4-[[(6aS,10aS)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-9-yl]methoxy]-4-oxobutanoic acid
CID 100998772

Frequently Asked Questions

What is the IUPAC name of [(3R,6S)-3-[2,6-dihydroxy-4-(2-methyloctan-2-yl)phenyl]-5,5,6-trimethylcyclohexen-1-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [(3R,6S)-3-[2,6-dihydroxy-4-(2-methyloctan-2-yl)phenyl]-5,5,6-trimethylcyclohexen-1-yl]methyl 2,2-dimethylpropanoate (CID 163217268) is [(3R,6S)-3-[2,6-dihydroxy-4-(2-methyloctan-2-yl)phenyl]-5,5,6-trimethylcyclohexen-1-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(3R,6S)-3-[2,6-dihydroxy-4-(2-methyloctan-2-yl)phenyl]-5,5,6-trimethylcyclohexen-1-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [(3R,6S)-3-[2,6-dihydroxy-4-(2-methyloctan-2-yl)phenyl]-5,5,6-trimethylcyclohexen-1-yl]methyl 2,2-dimethylpropanoate is CCCCCCC(C)(C)c1cc(O)c([C@H]2C=C(COC(=O)C(C)(C)C)[C@@H](C)C(C)(C)C2)c(O)c1.
What is the InChIKey of [(3R,6S)-3-[2,6-dihydroxy-4-(2-methyloctan-2-yl)phenyl]-5,5,6-trimethylcyclohexen-1-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is RJJMPAFGSOQPNC-RTWAWAEBSA-N. The full InChI is InChI=1S/C30H48O4/c1-10-11-12-13-14-29(6,7)23-16-24(31)26(25(32)17-23)21-15-22(20(2)30(8,9)18-21)19-34-27(33)28(3,4)5/h15-17,20-21,31-32H,10-14,18-19H2,1-9H3/t20-,21+/m1/s1.
What are the key properties of [(3R,6S)-3-[2,6-dihydroxy-4-(2-methyloctan-2-yl)phenyl]-5,5,6-trimethylcyclohexen-1-yl]methyl 2,2-dimethylpropanoate?
[(3R,6S)-3-[2,6-dihydroxy-4-(2-methyloctan-2-yl)phenyl]-5,5,6-trimethylcyclohexen-1-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 472.71 g/mol, XLogP of 8.01, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,6S)-3-[2,6-dihydroxy-4-(2-methyloctan-2-yl)phenyl]-5,5,6-trimethylcyclohexen-1-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 163217268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).