(3aS,6aS)-3a-hydroxy-4-(3-methylphenyl)-2,3,6,6a-tetrahydropentalen-1-one

C15H16O2 — CID 134993551

IUPAC(3aS,6aS)-3a-hydroxy-4-(3-methylphenyl)-2,3,6,6a-tetrahydropentalen-1-one
SMILESCc1cccc(C2=CC[C@@H]3C(=O)CC[C@@]23O)c1
InChIInChI=1S/C15H16O2/c1-10-3-2-4-11(9-10)12-5-6-13-14(16)7-8-15(12,13)17/h2-5,9,13,17H,6-8H2,1H3/t13-,15-/m1/s1
InChIKeyZZNCSWHIKGUPLC-UKRRQHHQSA-N
MW228.29 g/mol
LogP2.49
Rot. Bonds1

About (3aS,6aS)-3a-hydroxy-4-(3-methylphenyl)-2,3,6,6a-tetrahydropentalen-1-one

(3aS,6aS)-3a-hydroxy-4-(3-methylphenyl)-2,3,6,6a-tetrahydropentalen-1-one (PubChem CID 134993551) has the molecular formula C15H16O2 and a molecular weight of 228.29 g/mol. Its IUPAC name is (3aS,6aS)-3a-hydroxy-4-(3-methylphenyl)-2,3,6,6a-tetrahydropentalen-1-one.

Molecular Properties

Compound Name(3aS,6aS)-3a-hydroxy-4-(3-methylphenyl)-2,3,6,6a-tetrahydropentalen-1-one
PubChem CID134993551
Molecular FormulaC15H16O2
Molecular Weight228.29 g/mol
Exact Mass228.12
IUPAC Name(3aS,6aS)-3a-hydroxy-4-(3-methylphenyl)-2,3,6,6a-tetrahydropentalen-1-one
SMILESCc1cccc(C2=CC[C@@H]3C(=O)CC[C@@]23O)c1
InChIInChI=1S/C15H16O2/c1-10-3-2-4-11(9-10)12-5-6-13-14(16)7-8-15(12,13)17/h2-5,9,13,17H,6-8H2,1H3/t13-,15-/m1/s1
InChIKeyZZNCSWHIKGUPLC-UKRRQHHQSA-N
XLogP2.49
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-Hydroxy-4-phenylpentan-2-one
CID 12591617
(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
Cambridge id 5553054
CID 2852053
3-(1-Hydroxy-1-phenylethyl)cyclohexan-1-one
CID 126606696
5-Hydroxy-7-methyl-5-phenylocta-1,7-dien-3-one
CID 138974674
5-Hydroxy-4,7-dimethyl-5-phenylocta-1,7-dien-3-one
CID 138975447
(Z)-7-[(1R,2R,3R)-2-[(E,3S)-4-[3-(2-fluoroethyl)phenyl]-3-hydroxybut-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid
CID 59075812
(Z)-7-[(1R,2R,3R)-2-[(E,3R)-4-[3-(2-fluoroethyl)phenyl]-3-hydroxybut-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid
CID 70016950
7-[(1R,2R,3R)-2-[(3S)-4-[3-(2-fluoroethyl)phenyl]-3-hydroxybut-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid
CID 90734047

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-3a-hydroxy-4-(3-methylphenyl)-2,3,6,6a-tetrahydropentalen-1-one?
The IUPAC name of (3aS,6aS)-3a-hydroxy-4-(3-methylphenyl)-2,3,6,6a-tetrahydropentalen-1-one (CID 134993551) is (3aS,6aS)-3a-hydroxy-4-(3-methylphenyl)-2,3,6,6a-tetrahydropentalen-1-one.
What is the SMILES notation for (3aS,6aS)-3a-hydroxy-4-(3-methylphenyl)-2,3,6,6a-tetrahydropentalen-1-one?
The canonical SMILES for (3aS,6aS)-3a-hydroxy-4-(3-methylphenyl)-2,3,6,6a-tetrahydropentalen-1-one is Cc1cccc(C2=CC[C@@H]3C(=O)CC[C@@]23O)c1.
What is the InChIKey of (3aS,6aS)-3a-hydroxy-4-(3-methylphenyl)-2,3,6,6a-tetrahydropentalen-1-one?
The InChIKey is ZZNCSWHIKGUPLC-UKRRQHHQSA-N. The full InChI is InChI=1S/C15H16O2/c1-10-3-2-4-11(9-10)12-5-6-13-14(16)7-8-15(12,13)17/h2-5,9,13,17H,6-8H2,1H3/t13-,15-/m1/s1.
What are the key properties of (3aS,6aS)-3a-hydroxy-4-(3-methylphenyl)-2,3,6,6a-tetrahydropentalen-1-one?
(3aS,6aS)-3a-hydroxy-4-(3-methylphenyl)-2,3,6,6a-tetrahydropentalen-1-one has a molecular weight of 228.29 g/mol, XLogP of 2.49, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-3a-hydroxy-4-(3-methylphenyl)-2,3,6,6a-tetrahydropentalen-1-one is sourced from PubChem (CID 134993551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).