(3aS,6aR)-5-acetyl-3a-hydroxy-4-phenyl-2,3,6,6a-tetrahydropentalen-1-one

C16H16O3 — CID 101169079

IUPAC(3aS,6aR)-5-acetyl-3a-hydroxy-4-phenyl-2,3,6,6a-tetrahydropentalen-1-one
SMILESCC(=O)C1=C(c2ccccc2)[C@]2(O)CCC(=O)[C@@H]2C1
InChIInChI=1S/C16H16O3/c1-10(17)12-9-13-14(18)7-8-16(13,19)15(12)11-5-3-2-4-6-11/h2-6,13,19H,7-9H2,1H3/t13-,16-/m0/s1
InChIKeyWTQDUHSKZAEGJX-BBRMVZONSA-N
MW256.30 g/mol
LogP2.14
Rot. Bonds2

About (3aS,6aR)-5-acetyl-3a-hydroxy-4-phenyl-2,3,6,6a-tetrahydropentalen-1-one

(3aS,6aR)-5-acetyl-3a-hydroxy-4-phenyl-2,3,6,6a-tetrahydropentalen-1-one (PubChem CID 101169079) has the molecular formula C16H16O3 and a molecular weight of 256.30 g/mol. Its IUPAC name is (3aS,6aR)-5-acetyl-3a-hydroxy-4-phenyl-2,3,6,6a-tetrahydropentalen-1-one.

Molecular Properties

Compound Name(3aS,6aR)-5-acetyl-3a-hydroxy-4-phenyl-2,3,6,6a-tetrahydropentalen-1-one
PubChem CID101169079
Molecular FormulaC16H16O3
Molecular Weight256.30 g/mol
Exact Mass256.11
IUPAC Name(3aS,6aR)-5-acetyl-3a-hydroxy-4-phenyl-2,3,6,6a-tetrahydropentalen-1-one
SMILESCC(=O)C1=C(c2ccccc2)[C@]2(O)CCC(=O)[C@@H]2C1
InChIInChI=1S/C16H16O3/c1-10(17)12-9-13-14(18)7-8-16(13,19)15(12)11-5-3-2-4-6-11/h2-6,13,19H,7-9H2,1H3/t13-,16-/m0/s1
InChIKeyWTQDUHSKZAEGJX-BBRMVZONSA-N
XLogP2.14
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3aS,6aR)-5-acetyl-3a-hydroxy-4-phenyl-2,3,6,6a-tetrahydropentalen-1-one with MolForge

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Related Compounds

Mls002638215
CID 223673
2,5-Diethyl-3,4-diphenyl-4-hydroxy-2-cyclopenten-1-one
CID 220292
(3aS,6aS)-5-(2-fluorophenyl)-3a-hydroxy-6a-methyl-4-phenyl-3,6-dihydro-2H-pentalen-1-one
CID 134959831
(3aS,6aS)-3a-hydroxy-4-[4-(trifluoromethyl)phenyl]-2,3,6,6a-tetrahydropentalen-1-one
CID 134982596
(3aS,6aS)-4-(4-fluorophenyl)-3a-hydroxy-2,3,6,6a-tetrahydropentalen-1-one
CID 134983069
(3aS,6aS)-4-(3-fluorophenyl)-3a-hydroxy-2,3,6,6a-tetrahydropentalen-1-one
CID 134993452
4-Hydroxy-5-methyl-3,4-diphenylcyclopent-2-en-1-one
CID 353465
Cambridge id 5553054
CID 2852053
3-(1-Hydroxy-1-phenylethyl)-4-pentylcyclobut-3-ene-1,2-dione
CID 10901734
5-Hydroxy-4,7-dimethyl-5-phenylocta-1,7-dien-3-one
CID 138975447
4-Hydroxy-3,4-diphenyl-2,5-dipropylcyclopent-2-en-1-one
CID 234430
ethyl (3aS,6aR)-3a-hydroxy-6-oxo-3-phenyl-1,4,5,6a-tetrahydropentalene-2-carboxylate
CID 11392027

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-5-acetyl-3a-hydroxy-4-phenyl-2,3,6,6a-tetrahydropentalen-1-one?
The IUPAC name of (3aS,6aR)-5-acetyl-3a-hydroxy-4-phenyl-2,3,6,6a-tetrahydropentalen-1-one (CID 101169079) is (3aS,6aR)-5-acetyl-3a-hydroxy-4-phenyl-2,3,6,6a-tetrahydropentalen-1-one.
What is the SMILES notation for (3aS,6aR)-5-acetyl-3a-hydroxy-4-phenyl-2,3,6,6a-tetrahydropentalen-1-one?
The canonical SMILES for (3aS,6aR)-5-acetyl-3a-hydroxy-4-phenyl-2,3,6,6a-tetrahydropentalen-1-one is CC(=O)C1=C(c2ccccc2)[C@]2(O)CCC(=O)[C@@H]2C1.
What is the InChIKey of (3aS,6aR)-5-acetyl-3a-hydroxy-4-phenyl-2,3,6,6a-tetrahydropentalen-1-one?
The InChIKey is WTQDUHSKZAEGJX-BBRMVZONSA-N. The full InChI is InChI=1S/C16H16O3/c1-10(17)12-9-13-14(18)7-8-16(13,19)15(12)11-5-3-2-4-6-11/h2-6,13,19H,7-9H2,1H3/t13-,16-/m0/s1.
What are the key properties of (3aS,6aR)-5-acetyl-3a-hydroxy-4-phenyl-2,3,6,6a-tetrahydropentalen-1-one?
(3aS,6aR)-5-acetyl-3a-hydroxy-4-phenyl-2,3,6,6a-tetrahydropentalen-1-one has a molecular weight of 256.30 g/mol, XLogP of 2.14, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-5-acetyl-3a-hydroxy-4-phenyl-2,3,6,6a-tetrahydropentalen-1-one is sourced from PubChem (CID 101169079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).