(3aS,4S,5R,6aS)-4-benzoyl-3a-hydroxy-6a-methyl-5-propyl-3,4,5,6-tetrahydro-2H-pentalen-1-one

C19H24O3 — CID 102483124

IUPAC(3aS,4S,5R,6aS)-4-benzoyl-3a-hydroxy-6a-methyl-5-propyl-3,4,5,6-tetrahydro-2H-pentalen-1-one
SMILESCCC[C@@H]1C[C@]2(C)C(=O)CC[C@]2(O)[C@H]1C(=O)c1ccccc1
InChIInChI=1S/C19H24O3/c1-3-7-14-12-18(2)15(20)10-11-19(18,22)16(14)17(21)13-8-5-4-6-9-13/h4-6,8-9,14,16,22H,3,7,10-12H2,1-2H3/t14-,16-,18-,19+/m1/s1
InChIKeyOXUYLOIKMKTMPW-OPNNQBFTSA-N
MW300.40 g/mol
LogP3.41
Rot. Bonds4

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

(3aS,4S,5R,6aS)-4-benzoyl-3a-hydroxy-6a-methyl-5-propyl-3,4,5,6-tetrahydro-2H-pentalen-1-one (PubChem CID 102483124) has the molecular formula C19H24O3 and a molecular weight of 300.40 g/mol. Its IUPAC name is (3aS,4S,5R,6aS)-4-benzoyl-3a-hydroxy-6a-methyl-5-propyl-3,4,5,6-tetrahydro-2H-pentalen-1-one.

Molecular Properties

Compound Name(3aS,4S,5R,6aS)-4-benzoyl-3a-hydroxy-6a-methyl-5-propyl-3,4,5,6-tetrahydro-2H-pentalen-1-one
PubChem CID102483124
Molecular FormulaC19H24O3
Molecular Weight300.40 g/mol
Exact Mass300.17
IUPAC Name(3aS,4S,5R,6aS)-4-benzoyl-3a-hydroxy-6a-methyl-5-propyl-3,4,5,6-tetrahydro-2H-pentalen-1-one
SMILESCCC[C@@H]1C[C@]2(C)C(=O)CC[C@]2(O)[C@H]1C(=O)c1ccccc1
InChIInChI=1S/C19H24O3/c1-3-7-14-12-18(2)15(20)10-11-19(18,22)16(14)17(21)13-8-5-4-6-9-13/h4-6,8-9,14,16,22H,3,7,10-12H2,1-2H3/t14-,16-,18-,19+/m1/s1
InChIKeyOXUYLOIKMKTMPW-OPNNQBFTSA-N
XLogP3.41
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
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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Related Compounds

4-Benzoyl-3a-hydroxy-7a-methyl-5-propyl-octahydro-inden-1-one
CID 102483126
1-Phenacyl-2-propylcyclopentane-1-carboxylic acid
CID 349122
(1S,3aS,7aS)-1-benzoyl-7a-hydroxy-3a-methyl-1,2,3,5,6,7-hexahydroinden-4-one
CID 11288756
3-Benzoyl-1,2,2-trimethylcyclopentane-1-carboxylic acid
CID 12419015
[(1S,2R,5R)-2-hydroxy-2-methyl-5-phenylcyclopentyl]-phenylmethanone
CID 12981734
S-benzyl (1R,3aR,6aR)-6a-hydroxy-3a-methyl-4-oxo-2,3,5,6-tetrahydro-1H-pentalene-1-carbothioate
CID 60170104
(5R)-2-benzoyl-5-(1-hydroxycyclopentyl)cyclopentan-1-one
CID 91279306
(3aS,4S,6aS)-4-benzoyl-3a-hydroxy-6a-methyl-3,4,5,6-tetrahydro-2H-pentalen-1-one
CID 101239826
(3aS,4S,7aS)-4-benzoyl-3a-hydroxy-7a-methyl-2,3,4,5,6,7-hexahydroinden-1-one
CID 101239827
[(1S,2R,3aR,6aR)-2-hydroxy-2-phenyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-yl]-phenylmethanone
CID 101712838
(3aR,4R,5S,6aR)-4-acetyl-3a-hydroxy-6a-methyl-5-phenyl-3,4,5,6-tetrahydro-2H-pentalen-1-one
CID 101729184
(3aR,4R,5S,6aR)-4-acetyl-5-(4-bromophenyl)-3a-hydroxy-6a-methyl-3,4,5,6-tetrahydro-2H-pentalen-1-one
CID 101729186

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,5R,6aS)-4-benzoyl-3a-hydroxy-6a-methyl-5-propyl-3,4,5,6-tetrahydro-2H-pentalen-1-one?
The IUPAC name of (3aS,4S,5R,6aS)-4-benzoyl-3a-hydroxy-6a-methyl-5-propyl-3,4,5,6-tetrahydro-2H-pentalen-1-one (CID 102483124) is (3aS,4S,5R,6aS)-4-benzoyl-3a-hydroxy-6a-methyl-5-propyl-3,4,5,6-tetrahydro-2H-pentalen-1-one.
What is the SMILES notation for (3aS,4S,5R,6aS)-4-benzoyl-3a-hydroxy-6a-methyl-5-propyl-3,4,5,6-tetrahydro-2H-pentalen-1-one?
The canonical SMILES for (3aS,4S,5R,6aS)-4-benzoyl-3a-hydroxy-6a-methyl-5-propyl-3,4,5,6-tetrahydro-2H-pentalen-1-one is CCC[C@@H]1C[C@]2(C)C(=O)CC[C@]2(O)[C@H]1C(=O)c1ccccc1.
What is the InChIKey of (3aS,4S,5R,6aS)-4-benzoyl-3a-hydroxy-6a-methyl-5-propyl-3,4,5,6-tetrahydro-2H-pentalen-1-one?
The InChIKey is OXUYLOIKMKTMPW-OPNNQBFTSA-N. The full InChI is InChI=1S/C19H24O3/c1-3-7-14-12-18(2)15(20)10-11-19(18,22)16(14)17(21)13-8-5-4-6-9-13/h4-6,8-9,14,16,22H,3,7,10-12H2,1-2H3/t14-,16-,18-,19+/m1/s1.
What are the key properties of (3aS,4S,5R,6aS)-4-benzoyl-3a-hydroxy-6a-methyl-5-propyl-3,4,5,6-tetrahydro-2H-pentalen-1-one?
(3aS,4S,5R,6aS)-4-benzoyl-3a-hydroxy-6a-methyl-5-propyl-3,4,5,6-tetrahydro-2H-pentalen-1-one has a molecular weight of 300.40 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,5R,6aS)-4-benzoyl-3a-hydroxy-6a-methyl-5-propyl-3,4,5,6-tetrahydro-2H-pentalen-1-one is sourced from PubChem (CID 102483124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).