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

C19H24O3 — CID 139263690

IUPAC(3aR,4R,5S,7aS)-4-benzoyl-5-ethyl-3a-hydroxy-7a-methyl-2,3,4,5,6,7-hexahydroinden-1-one
SMILESCC[C@H]1CC[C@]2(C)C(=O)CC[C@@]2(O)[C@@H]1C(=O)c1ccccc1
InChIInChI=1S/C19H24O3/c1-3-13-9-11-18(2)15(20)10-12-19(18,22)16(13)17(21)14-7-5-4-6-8-14/h4-8,13,16,22H,3,9-12H2,1-2H3/t13-,16-,18+,19+/m0/s1
InChIKeyAWZFEVGYMPQXFJ-PTKHLAPESA-N
MW300.40 g/mol
LogP3.41
Rot. Bonds3

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

(3aR,4R,5S,7aS)-4-benzoyl-5-ethyl-3a-hydroxy-7a-methyl-2,3,4,5,6,7-hexahydroinden-1-one (PubChem CID 139263690) has the molecular formula C19H24O3 and a molecular weight of 300.40 g/mol. Its IUPAC name is (3aR,4R,5S,7aS)-4-benzoyl-5-ethyl-3a-hydroxy-7a-methyl-2,3,4,5,6,7-hexahydroinden-1-one.

Molecular Properties

Compound Name(3aR,4R,5S,7aS)-4-benzoyl-5-ethyl-3a-hydroxy-7a-methyl-2,3,4,5,6,7-hexahydroinden-1-one
PubChem CID139263690
Molecular FormulaC19H24O3
Molecular Weight300.40 g/mol
Exact Mass300.17
IUPAC Name(3aR,4R,5S,7aS)-4-benzoyl-5-ethyl-3a-hydroxy-7a-methyl-2,3,4,5,6,7-hexahydroinden-1-one
SMILESCC[C@H]1CC[C@]2(C)C(=O)CC[C@@]2(O)[C@@H]1C(=O)c1ccccc1
InChIInChI=1S/C19H24O3/c1-3-13-9-11-18(2)15(20)10-12-19(18,22)16(13)17(21)14-7-5-4-6-8-14/h4-8,13,16,22H,3,9-12H2,1-2H3/t13-,16-,18+,19+/m0/s1
InChIKeyAWZFEVGYMPQXFJ-PTKHLAPESA-N
XLogP3.41
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aR,4R,5S,7aS)-4-benzoyl-5-ethyl-3a-hydroxy-7a-methyl-2,3,4,5,6,7-hexahydroinden-1-one?
The IUPAC name of (3aR,4R,5S,7aS)-4-benzoyl-5-ethyl-3a-hydroxy-7a-methyl-2,3,4,5,6,7-hexahydroinden-1-one (CID 139263690) is (3aR,4R,5S,7aS)-4-benzoyl-5-ethyl-3a-hydroxy-7a-methyl-2,3,4,5,6,7-hexahydroinden-1-one.
What is the SMILES notation for (3aR,4R,5S,7aS)-4-benzoyl-5-ethyl-3a-hydroxy-7a-methyl-2,3,4,5,6,7-hexahydroinden-1-one?
The canonical SMILES for (3aR,4R,5S,7aS)-4-benzoyl-5-ethyl-3a-hydroxy-7a-methyl-2,3,4,5,6,7-hexahydroinden-1-one is CC[C@H]1CC[C@]2(C)C(=O)CC[C@@]2(O)[C@@H]1C(=O)c1ccccc1.
What is the InChIKey of (3aR,4R,5S,7aS)-4-benzoyl-5-ethyl-3a-hydroxy-7a-methyl-2,3,4,5,6,7-hexahydroinden-1-one?
The InChIKey is AWZFEVGYMPQXFJ-PTKHLAPESA-N. The full InChI is InChI=1S/C19H24O3/c1-3-13-9-11-18(2)15(20)10-12-19(18,22)16(13)17(21)14-7-5-4-6-8-14/h4-8,13,16,22H,3,9-12H2,1-2H3/t13-,16-,18+,19+/m0/s1.
What are the key properties of (3aR,4R,5S,7aS)-4-benzoyl-5-ethyl-3a-hydroxy-7a-methyl-2,3,4,5,6,7-hexahydroinden-1-one?
(3aR,4R,5S,7aS)-4-benzoyl-5-ethyl-3a-hydroxy-7a-methyl-2,3,4,5,6,7-hexahydroinden-1-one has a molecular weight of 300.40 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,5S,7aS)-4-benzoyl-5-ethyl-3a-hydroxy-7a-methyl-2,3,4,5,6,7-hexahydroinden-1-one is sourced from PubChem (CID 139263690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).