(1S,2R,6S,7R)-4-(2,6-diethyl-4-methylphenyl)-5-hydroxy-2,6-dimethyl-8-(3-methylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one

C29H34O3 — CID 71032772

IUPAC(1S,2R,6S,7R)-4-(2,6-diethyl-4-methylphenyl)-5-hydroxy-2,6-dimethyl-8-(3-methylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one
SMILESCCc1cc(C)cc(CC)c1C1=C(O)[C@]2(C)[C@@H]3O[C@@H](CC3c3cccc(C)c3)[C@]2(C)C1=O
InChIInChI=1S/C29H34O3/c1-7-18-13-17(4)14-19(8-2)23(18)24-25(30)28(5)22-15-21(20-11-9-10-16(3)12-20)27(32-22)29(28,6)26(24)31/h9-14,21-22,27,31H,7-8,15H2,1-6H3/t21?,22-,27+,28+,29+/m0/s1
InChIKeyVATWTXXEAOEIQB-GPTDZVGRSA-N
MW430.59 g/mol
LogP6.25
Rot. Bonds4

About (1S,2R,6S,7R)-4-(2,6-diethyl-4-methylphenyl)-5-hydroxy-2,6-dimethyl-8-(3-methylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one

(1S,2R,6S,7R)-4-(2,6-diethyl-4-methylphenyl)-5-hydroxy-2,6-dimethyl-8-(3-methylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one (PubChem CID 71032772) has the molecular formula C29H34O3 and a molecular weight of 430.59 g/mol. Its IUPAC name is (1S,2R,6S,7R)-4-(2,6-diethyl-4-methylphenyl)-5-hydroxy-2,6-dimethyl-8-(3-methylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one.

Molecular Properties

Compound Name(1S,2R,6S,7R)-4-(2,6-diethyl-4-methylphenyl)-5-hydroxy-2,6-dimethyl-8-(3-methylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one
PubChem CID71032772
Molecular FormulaC29H34O3
Molecular Weight430.59 g/mol
Exact Mass430.25
IUPAC Name(1S,2R,6S,7R)-4-(2,6-diethyl-4-methylphenyl)-5-hydroxy-2,6-dimethyl-8-(3-methylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one
SMILESCCc1cc(C)cc(CC)c1C1=C(O)[C@]2(C)[C@@H]3O[C@@H](CC3c3cccc(C)c3)[C@]2(C)C1=O
InChIInChI=1S/C29H34O3/c1-7-18-13-17(4)14-19(8-2)23(18)24-25(30)28(5)22-15-21(20-11-9-10-16(3)12-20)27(32-22)29(28,6)26(24)31/h9-14,21-22,27,31H,7-8,15H2,1-6H3/t21?,22-,27+,28+,29+/m0/s1
InChIKeyVATWTXXEAOEIQB-GPTDZVGRSA-N
XLogP6.25
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.59
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S,2R,6S,7R)-4-(2,6-diethyl-4-methylphenyl)-5-hydroxy-2,6-dimethyl-8-(3-methylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one with MolForge

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Related Compounds

3-[(2R,6S)-4-(2,6-diethyl-4-methylphenyl)-5-hydroxy-3-oxo-10-oxatricyclo[5.2.1.02,6]dec-4-en-8-yl]benzonitrile
CID 143758916
(2R,6S)-4-(2,6-diethyl-4-methylphenyl)-5-hydroxy-8-[3-(trifluoromethyl)phenyl]-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one
CID 143758814
trans-(1S,2S)-2-(3-methylphenyl)cyclopropane-1-carboxylic acid
CID 28912189
trans-(2,5-dioxopyrrolidin-1-yl) (1R,2R)-2-(3-methylphenyl)cyclopropane-1-carboxylate
CID 172554100
2,2-diethyl-3-(3-methylphenyl)cyclobutan-1-one
CID 81416308
(3aR,5S,7S,7aR)-5-(3-acetylphenyl)-2-(2,6-diethyl-4-methylphenyl)-7-hydroxy-3-methyl-3a,4,5,6,7,7a-hexahydroinden-1-one
CID 143758752
(2S,3S)-3-(3-methylphenyl)pyrrolidine-2-carboxylic acid
CID 124509776
1-(1,3-benzodioxol-5-yl)-4-hydroxy-2-(3-methylphenyl)-3-propanoyl-2H-pyrrol-5-one
CID 108584077
methyl 2-[2-(3-methylphenyl)cycloheptyl]acetate
CID 82245972
(3aR,6R,6aR)-2,2-dimethyl-6-(3-methylphenyl)-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one
CID 167461286
(2R,6R)-4-(2,6-diethyl-4-methylphenyl)-8-(3-fluoro-4-methylphenyl)-5-methyl-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one
CID 143758810
trans-(1R,2S)-2-(3-methylphenyl)cyclopropan-1-amine;hydrochloride
CID 170914369

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6S,7R)-4-(2,6-diethyl-4-methylphenyl)-5-hydroxy-2,6-dimethyl-8-(3-methylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one?
The IUPAC name of (1S,2R,6S,7R)-4-(2,6-diethyl-4-methylphenyl)-5-hydroxy-2,6-dimethyl-8-(3-methylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one (CID 71032772) is (1S,2R,6S,7R)-4-(2,6-diethyl-4-methylphenyl)-5-hydroxy-2,6-dimethyl-8-(3-methylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one.
What is the SMILES notation for (1S,2R,6S,7R)-4-(2,6-diethyl-4-methylphenyl)-5-hydroxy-2,6-dimethyl-8-(3-methylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one?
The canonical SMILES for (1S,2R,6S,7R)-4-(2,6-diethyl-4-methylphenyl)-5-hydroxy-2,6-dimethyl-8-(3-methylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one is CCc1cc(C)cc(CC)c1C1=C(O)[C@]2(C)[C@@H]3O[C@@H](CC3c3cccc(C)c3)[C@]2(C)C1=O.
What is the InChIKey of (1S,2R,6S,7R)-4-(2,6-diethyl-4-methylphenyl)-5-hydroxy-2,6-dimethyl-8-(3-methylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one?
The InChIKey is VATWTXXEAOEIQB-GPTDZVGRSA-N. The full InChI is InChI=1S/C29H34O3/c1-7-18-13-17(4)14-19(8-2)23(18)24-25(30)28(5)22-15-21(20-11-9-10-16(3)12-20)27(32-22)29(28,6)26(24)31/h9-14,21-22,27,31H,7-8,15H2,1-6H3/t21?,22-,27+,28+,29+/m0/s1.
What are the key properties of (1S,2R,6S,7R)-4-(2,6-diethyl-4-methylphenyl)-5-hydroxy-2,6-dimethyl-8-(3-methylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one?
(1S,2R,6S,7R)-4-(2,6-diethyl-4-methylphenyl)-5-hydroxy-2,6-dimethyl-8-(3-methylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one has a molecular weight of 430.59 g/mol, XLogP of 6.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6S,7R)-4-(2,6-diethyl-4-methylphenyl)-5-hydroxy-2,6-dimethyl-8-(3-methylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one is sourced from PubChem (CID 71032772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).