(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

C29H34O3 — CID 143758752

IUPAC(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
SMILESCCc1cc(C)cc(CC)c1C1=C(C)[C@@H]2C[C@H](c3cccc(C(C)=O)c3)C[C@H](O)[C@@H]2C1=O
InChIInChI=1S/C29H34O3/c1-6-19-11-16(3)12-20(7-2)27(19)26-17(4)24-14-23(15-25(31)28(24)29(26)32)22-10-8-9-21(13-22)18(5)30/h8-13,23-25,28,31H,6-7,14-15H2,1-5H3/t23-,24-,25-,28+/m0/s1
InChIKeySMBOXOXKJBDFDV-HQQJGFCBSA-N
MW430.59 g/mol
LogP5.85
Rot. Bonds5

About (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

(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 (PubChem CID 143758752) has the molecular formula C29H34O3 and a molecular weight of 430.59 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID143758752
Molecular FormulaC29H34O3
Molecular Weight430.59 g/mol
Exact Mass430.25
IUPAC Name(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
SMILESCCc1cc(C)cc(CC)c1C1=C(C)[C@@H]2C[C@H](c3cccc(C(C)=O)c3)C[C@H](O)[C@@H]2C1=O
InChIInChI=1S/C29H34O3/c1-6-19-11-16(3)12-20(7-2)27(19)26-17(4)24-14-23(15-25(31)28(24)29(26)32)22-10-8-9-21(13-22)18(5)30/h8-13,23-25,28,31H,6-7,14-15H2,1-5H3/t23-,24-,25-,28+/m0/s1
InChIKeySMBOXOXKJBDFDV-HQQJGFCBSA-N
XLogP5.85
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.59
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCc1cc(C)cc(CC)c1C1=C(C)[C@@H]2C[C@H](c3cccc(C(C)=O)c3)C[C@H](O)[C@@H]2C1=O.
What is the InChIKey of (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?
The InChIKey is SMBOXOXKJBDFDV-HQQJGFCBSA-N. The full InChI is InChI=1S/C29H34O3/c1-6-19-11-16(3)12-20(7-2)27(19)26-17(4)24-14-23(15-25(31)28(24)29(26)32)22-10-8-9-21(13-22)18(5)30/h8-13,23-25,28,31H,6-7,14-15H2,1-5H3/t23-,24-,25-,28+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 430.59 g/mol, XLogP of 5.85, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 143758752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).