(4S)-4-[2,6-dihydroxy-4-(2-methyloctan-2-yl)phenyl]-6,6-dimethylbicyclo[3.1.1]heptan-2-one;ethane

C26H42O3 — CID 142270105

IUPAC(4S)-4-[2,6-dihydroxy-4-(2-methyloctan-2-yl)phenyl]-6,6-dimethylbicyclo[3.1.1]heptan-2-one;ethane
SMILESCC.CCCCCCC(C)(C)c1cc(O)c([C@H]2CC(=O)C3CC2C3(C)C)c(O)c1
InChIInChI=1S/C24H36O3.C2H6/c1-6-7-8-9-10-23(2,3)15-11-20(26)22(21(27)12-15)16-13-19(25)18-14-17(16)24(18,4)5;1-2/h11-12,16-18,26-27H,6-10,13-14H2,1-5H3;1-2H3/t16-,17?,18?;/m0./s1
InChIKeyUICRUHGKTNFGEB-LQLXLQOXSA-N
MW402.62 g/mol
LogP7.09
Rot. Bonds7

About (4S)-4-[2,6-dihydroxy-4-(2-methyloctan-2-yl)phenyl]-6,6-dimethylbicyclo[3.1.1]heptan-2-one;ethane

(4S)-4-[2,6-dihydroxy-4-(2-methyloctan-2-yl)phenyl]-6,6-dimethylbicyclo[3.1.1]heptan-2-one;ethane (PubChem CID 142270105) has the molecular formula C26H42O3 and a molecular weight of 402.62 g/mol. Its IUPAC name is (4S)-4-[2,6-dihydroxy-4-(2-methyloctan-2-yl)phenyl]-6,6-dimethylbicyclo[3.1.1]heptan-2-one;ethane.

Molecular Properties

Compound Name(4S)-4-[2,6-dihydroxy-4-(2-methyloctan-2-yl)phenyl]-6,6-dimethylbicyclo[3.1.1]heptan-2-one;ethane
PubChem CID142270105
Molecular FormulaC26H42O3
Molecular Weight402.62 g/mol
Exact Mass402.31
IUPAC Name(4S)-4-[2,6-dihydroxy-4-(2-methyloctan-2-yl)phenyl]-6,6-dimethylbicyclo[3.1.1]heptan-2-one;ethane
SMILESCC.CCCCCCC(C)(C)c1cc(O)c([C@H]2CC(=O)C3CC2C3(C)C)c(O)c1
InChIInChI=1S/C24H36O3.C2H6/c1-6-7-8-9-10-23(2,3)15-11-20(26)22(21(27)12-15)16-13-19(25)18-14-17(16)24(18,4)5;1-2/h11-12,16-18,26-27H,6-10,13-14H2,1-5H3;1-2H3/t16-,17?,18?;/m0./s1
InChIKeyUICRUHGKTNFGEB-LQLXLQOXSA-N
XLogP7.09
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.62
LogP ≤ 57.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4S,5S)-4-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]-6,6-dimethylbicyclo[3.1.1]heptan-2-one
CID 142270119
3-[2,6-dihydroxy-4-(2-methyloctan-2-yl)phenyl]tetracyclo[4.3.0.01,8.02,9]nonan-5-one
CID 123327049
(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
[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
4-[3-(3-carboxyprop-2-enoyloxy)-2-[(1S,5S)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-5-(2-methyloctan-2-yl)phenoxy]-4-oxobut-2-enoic acid
CID 91330382
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
(1S,4R)-6,6-dimethyl-4-(2,4,6-trihydroxyphenyl)bicyclo[3.1.1]heptan-2-one
CID 58065046
[3-diethoxyphosphoryloxy-2-[(1S,2S,5R)-6,6-dimethyl-4-methylidene-2-bicyclo[3.1.1]heptanyl]-5-(2-methyloctan-2-yl)phenyl] diethyl phosphate;[3-diethoxyphosphoryloxy-2-[(1S,2S,5S)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-5-(2-methyloctan-2-yl)phenyl] diethyl phosphate;oxolane
CID 159405321
4-[2-[(1R,2R,5R)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-3-hydroxy-5-(2-methyl-8-nitrooxyoctan-2-yl)phenoxy]-4-oxobutanoic acid
CID 118620286
3-[2,6-dihydroxy-4-(2-methyloctan-2-yl)phenyl]-7,7-dimethylbicyclo[2.2.1]heptane-1-carboxylic acid
CID 53237275
[(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
11-hydroxy-6,6-dimethyl-9-(2-methyloctan-2-yl)-4,5,5a,11b-tetrahydro-1H-oxepino[4,5-c]chromen-2-one
CID 123178354

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[2,6-dihydroxy-4-(2-methyloctan-2-yl)phenyl]-6,6-dimethylbicyclo[3.1.1]heptan-2-one;ethane?
The IUPAC name of (4S)-4-[2,6-dihydroxy-4-(2-methyloctan-2-yl)phenyl]-6,6-dimethylbicyclo[3.1.1]heptan-2-one;ethane (CID 142270105) is (4S)-4-[2,6-dihydroxy-4-(2-methyloctan-2-yl)phenyl]-6,6-dimethylbicyclo[3.1.1]heptan-2-one;ethane.
What is the SMILES notation for (4S)-4-[2,6-dihydroxy-4-(2-methyloctan-2-yl)phenyl]-6,6-dimethylbicyclo[3.1.1]heptan-2-one;ethane?
The canonical SMILES for (4S)-4-[2,6-dihydroxy-4-(2-methyloctan-2-yl)phenyl]-6,6-dimethylbicyclo[3.1.1]heptan-2-one;ethane is CC.CCCCCCC(C)(C)c1cc(O)c([C@H]2CC(=O)C3CC2C3(C)C)c(O)c1.
What is the InChIKey of (4S)-4-[2,6-dihydroxy-4-(2-methyloctan-2-yl)phenyl]-6,6-dimethylbicyclo[3.1.1]heptan-2-one;ethane?
The InChIKey is UICRUHGKTNFGEB-LQLXLQOXSA-N. The full InChI is InChI=1S/C24H36O3.C2H6/c1-6-7-8-9-10-23(2,3)15-11-20(26)22(21(27)12-15)16-13-19(25)18-14-17(16)24(18,4)5;1-2/h11-12,16-18,26-27H,6-10,13-14H2,1-5H3;1-2H3/t16-,17?,18?;/m0./s1.
What are the key properties of (4S)-4-[2,6-dihydroxy-4-(2-methyloctan-2-yl)phenyl]-6,6-dimethylbicyclo[3.1.1]heptan-2-one;ethane?
(4S)-4-[2,6-dihydroxy-4-(2-methyloctan-2-yl)phenyl]-6,6-dimethylbicyclo[3.1.1]heptan-2-one;ethane has a molecular weight of 402.62 g/mol, XLogP of 7.09, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[2,6-dihydroxy-4-(2-methyloctan-2-yl)phenyl]-6,6-dimethylbicyclo[3.1.1]heptan-2-one;ethane is sourced from PubChem (CID 142270105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).