(1R,3aS,5S,6aS)-1-benzyl-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one

C15H18O2 — CID 45276485

IUPAC(1R,3aS,5S,6aS)-1-benzyl-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
SMILESO=C1C[C@@H]2C[C@H](O)C[C@@H]2[C@H]1Cc1ccccc1
InChIInChI=1S/C15H18O2/c16-12-7-11-8-15(17)14(13(11)9-12)6-10-4-2-1-3-5-10/h1-5,11-14,16H,6-9H2/t11-,12-,13-,14+/m0/s1
InChIKeyRJLOFVWVZYUMSV-XDQVBPFNSA-N
MW230.31 g/mol
LogP2.21
Rot. Bonds2

About (1R,3aS,5S,6aS)-1-benzyl-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one

(1R,3aS,5S,6aS)-1-benzyl-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one (PubChem CID 45276485) has the molecular formula C15H18O2 and a molecular weight of 230.31 g/mol. Its IUPAC name is (1R,3aS,5S,6aS)-1-benzyl-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one.

Molecular Properties

Compound Name(1R,3aS,5S,6aS)-1-benzyl-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
PubChem CID45276485
Molecular FormulaC15H18O2
Molecular Weight230.31 g/mol
Exact Mass230.13
IUPAC Name(1R,3aS,5S,6aS)-1-benzyl-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
SMILESO=C1C[C@@H]2C[C@H](O)C[C@@H]2[C@H]1Cc1ccccc1
InChIInChI=1S/C15H18O2/c16-12-7-11-8-15(17)14(13(11)9-12)6-10-4-2-1-3-5-10/h1-5,11-14,16H,6-9H2/t11-,12-,13-,14+/m0/s1
InChIKeyRJLOFVWVZYUMSV-XDQVBPFNSA-N
XLogP2.21
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1R,3aS,5S,6aS)-1-benzyl-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

10-[(3aR,6R,6aR)-6-hydroxy-3-phenyl-1,3a,4,5,6,6a-hexahydropentalen-2-yl]decanoic acid
CID 156012159
5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E)-3-phenylprop-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid
CID 155548581
(3s,4s)-3-(3-Fluorophenyl)-4-(hydroxymethyl)cyclopentanone
CID 11481188
3-(3-Fluorophenyl)-4-(hydroxymethyl)cyclopentan-1-one
CID 11401521
(+)-trans-3-Hydroxymethyl-4-(3-fluorophenyl)cyclopentanone
CID 69557998
2-(3-Fluorophenyl)-4-(hydroxymethyl)cyclopentan-1-one
CID 141225014
(5S)-5-[2-(4-fluorophenyl)cyclopentyl]-3-hydroxy-6-methylnonan-2-one
CID 143160779
2-Fluoro-4-(hydroxymethyl)-2-phenylcyclopentan-1-one
CID 175264428
10-[(1R,2R,3aR,4R,6aR)-4-hydroxy-1-phenyl-6a-[(1S)-1-phenylethyl]-2,3,3a,4,5,6-hexahydro-1H-pentalen-2-yl]decanoic acid
CID 162639685
trans-(2R,5R)-2-benzyl-5-hydroxycyclopentan-1-one
CID 9990078
4-Benzyl-2-hydroxycyclopentan-1-one
CID 12861266
(1R,2S,5S,7S)-2-hydroxy-7-phenylbicyclo[3.2.0]heptan-6-one
CID 14284850

Frequently Asked Questions

What is the IUPAC name of (1R,3aS,5S,6aS)-1-benzyl-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
The IUPAC name of (1R,3aS,5S,6aS)-1-benzyl-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one (CID 45276485) is (1R,3aS,5S,6aS)-1-benzyl-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one.
What is the SMILES notation for (1R,3aS,5S,6aS)-1-benzyl-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
The canonical SMILES for (1R,3aS,5S,6aS)-1-benzyl-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one is O=C1C[C@@H]2C[C@H](O)C[C@@H]2[C@H]1Cc1ccccc1.
What is the InChIKey of (1R,3aS,5S,6aS)-1-benzyl-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
The InChIKey is RJLOFVWVZYUMSV-XDQVBPFNSA-N. The full InChI is InChI=1S/C15H18O2/c16-12-7-11-8-15(17)14(13(11)9-12)6-10-4-2-1-3-5-10/h1-5,11-14,16H,6-9H2/t11-,12-,13-,14+/m0/s1.
What are the key properties of (1R,3aS,5S,6aS)-1-benzyl-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
(1R,3aS,5S,6aS)-1-benzyl-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one has a molecular weight of 230.31 g/mol, XLogP of 2.21, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aS,5S,6aS)-1-benzyl-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one is sourced from PubChem (CID 45276485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).