(3aS,4S,5R,7aS)-4-benzoyl-3a-hydroxy-7a-methyl-5-propyl-2,3,4,5,6,7-hexahydroinden-1-one

C20H26O3 — CID 102483126

IUPAC(3aS,4S,5R,7aS)-4-benzoyl-3a-hydroxy-7a-methyl-5-propyl-2,3,4,5,6,7-hexahydroinden-1-one
SMILESCCC[C@@H]1CC[C@]2(C)C(=O)CC[C@]2(O)[C@H]1C(=O)c1ccccc1
InChIInChI=1S/C20H26O3/c1-3-7-14-10-12-19(2)16(21)11-13-20(19,23)17(14)18(22)15-8-5-4-6-9-15/h4-6,8-9,14,17,23H,3,7,10-13H2,1-2H3/t14-,17-,19-,20+/m1/s1
InChIKeyVQBQEHLYMABGSQ-JRJVTICQSA-N
MW314.42 g/mol
LogP3.80
Rot. Bonds4

About (3aS,4S,5R,7aS)-4-benzoyl-3a-hydroxy-7a-methyl-5-propyl-2,3,4,5,6,7-hexahydroinden-1-one

(3aS,4S,5R,7aS)-4-benzoyl-3a-hydroxy-7a-methyl-5-propyl-2,3,4,5,6,7-hexahydroinden-1-one (PubChem CID 102483126) has the molecular formula C20H26O3 and a molecular weight of 314.42 g/mol. Its IUPAC name is (3aS,4S,5R,7aS)-4-benzoyl-3a-hydroxy-7a-methyl-5-propyl-2,3,4,5,6,7-hexahydroinden-1-one.

Molecular Properties

Compound Name(3aS,4S,5R,7aS)-4-benzoyl-3a-hydroxy-7a-methyl-5-propyl-2,3,4,5,6,7-hexahydroinden-1-one
PubChem CID102483126
Molecular FormulaC20H26O3
Molecular Weight314.42 g/mol
Exact Mass314.19
IUPAC Name(3aS,4S,5R,7aS)-4-benzoyl-3a-hydroxy-7a-methyl-5-propyl-2,3,4,5,6,7-hexahydroinden-1-one
SMILESCCC[C@@H]1CC[C@]2(C)C(=O)CC[C@]2(O)[C@H]1C(=O)c1ccccc1
InChIInChI=1S/C20H26O3/c1-3-7-14-10-12-19(2)16(21)11-13-20(19,23)17(14)18(22)15-8-5-4-6-9-15/h4-6,8-9,14,17,23H,3,7,10-13H2,1-2H3/t14-,17-,19-,20+/m1/s1
InChIKeyVQBQEHLYMABGSQ-JRJVTICQSA-N
XLogP3.80
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.42
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aS,4S,5R,7aS)-4-benzoyl-3a-hydroxy-7a-methyl-5-propyl-2,3,4,5,6,7-hexahydroinden-1-one?
The IUPAC name of (3aS,4S,5R,7aS)-4-benzoyl-3a-hydroxy-7a-methyl-5-propyl-2,3,4,5,6,7-hexahydroinden-1-one (CID 102483126) is (3aS,4S,5R,7aS)-4-benzoyl-3a-hydroxy-7a-methyl-5-propyl-2,3,4,5,6,7-hexahydroinden-1-one.
What is the SMILES notation for (3aS,4S,5R,7aS)-4-benzoyl-3a-hydroxy-7a-methyl-5-propyl-2,3,4,5,6,7-hexahydroinden-1-one?
The canonical SMILES for (3aS,4S,5R,7aS)-4-benzoyl-3a-hydroxy-7a-methyl-5-propyl-2,3,4,5,6,7-hexahydroinden-1-one is CCC[C@@H]1CC[C@]2(C)C(=O)CC[C@]2(O)[C@H]1C(=O)c1ccccc1.
What is the InChIKey of (3aS,4S,5R,7aS)-4-benzoyl-3a-hydroxy-7a-methyl-5-propyl-2,3,4,5,6,7-hexahydroinden-1-one?
The InChIKey is VQBQEHLYMABGSQ-JRJVTICQSA-N. The full InChI is InChI=1S/C20H26O3/c1-3-7-14-10-12-19(2)16(21)11-13-20(19,23)17(14)18(22)15-8-5-4-6-9-15/h4-6,8-9,14,17,23H,3,7,10-13H2,1-2H3/t14-,17-,19-,20+/m1/s1.
What are the key properties of (3aS,4S,5R,7aS)-4-benzoyl-3a-hydroxy-7a-methyl-5-propyl-2,3,4,5,6,7-hexahydroinden-1-one?
(3aS,4S,5R,7aS)-4-benzoyl-3a-hydroxy-7a-methyl-5-propyl-2,3,4,5,6,7-hexahydroinden-1-one has a molecular weight of 314.42 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,5R,7aS)-4-benzoyl-3a-hydroxy-7a-methyl-5-propyl-2,3,4,5,6,7-hexahydroinden-1-one is sourced from PubChem (CID 102483126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).