(2S,3R,3aS,4R,6S,6aS)-2-hexyl-4,6-bis(hydroxymethyl)-3-phenyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one

C22H32O3 — CID 11667345

IUPAC(2S,3R,3aS,4R,6S,6aS)-2-hexyl-4,6-bis(hydroxymethyl)-3-phenyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one
SMILESCCCCCC[C@@H]1C(=O)[C@@H]2[C@@H](CO)C[C@@H](CO)[C@@H]2[C@H]1c1ccccc1
InChIInChI=1S/C22H32O3/c1-2-3-4-8-11-18-19(15-9-6-5-7-10-15)20-16(13-23)12-17(14-24)21(20)22(18)25/h5-7,9-10,16-21,23-24H,2-4,8,11-14H2,1H3/t16-,17+,18-,19-,20+,21+/m0/s1
InChIKeyPEWPHCYEOSAWBP-NXMWLWCLSA-N
MW344.50 g/mol
LogP3.79
Rot. Bonds8

About (2S,3R,3aS,4R,6S,6aS)-2-hexyl-4,6-bis(hydroxymethyl)-3-phenyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one

(2S,3R,3aS,4R,6S,6aS)-2-hexyl-4,6-bis(hydroxymethyl)-3-phenyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one (PubChem CID 11667345) has the molecular formula C22H32O3 and a molecular weight of 344.50 g/mol. Its IUPAC name is (2S,3R,3aS,4R,6S,6aS)-2-hexyl-4,6-bis(hydroxymethyl)-3-phenyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one.

Molecular Properties

Compound Name(2S,3R,3aS,4R,6S,6aS)-2-hexyl-4,6-bis(hydroxymethyl)-3-phenyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one
PubChem CID11667345
Molecular FormulaC22H32O3
Molecular Weight344.50 g/mol
Exact Mass344.24
IUPAC Name(2S,3R,3aS,4R,6S,6aS)-2-hexyl-4,6-bis(hydroxymethyl)-3-phenyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one
SMILESCCCCCC[C@@H]1C(=O)[C@@H]2[C@@H](CO)C[C@@H](CO)[C@@H]2[C@H]1c1ccccc1
InChIInChI=1S/C22H32O3/c1-2-3-4-8-11-18-19(15-9-6-5-7-10-15)20-16(13-23)12-17(14-24)21(20)22(18)25/h5-7,9-10,16-21,23-24H,2-4,8,11-14H2,1H3/t16-,17+,18-,19-,20+,21+/m0/s1
InChIKeyPEWPHCYEOSAWBP-NXMWLWCLSA-N
XLogP3.79
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S,3R,3aS,4R,6S,6aS)-2-hexyl-4,6-bis(hydroxymethyl)-3-phenyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one with MolForge

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Related Compounds

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3-(3-Fluorophenyl)-4-(hydroxymethyl)cyclopentan-1-one
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(+)-trans-3-Hydroxymethyl-4-(3-fluorophenyl)cyclopentanone
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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
(3aR,4R,5S,6aR)-4-acetyl-3a-hydroxy-6a-methyl-5-phenyl-3,4,5,6-tetrahydro-2H-pentalen-1-one
CID 101729184
(1S,5S)-1-(hydroxymethyl)-3,8-dimethyl-4-phenylspiro[4.5]deca-3,6,8-trien-10-one
CID 134963211
(3aS,6aS)-4-phenyl-3,3-dipropyl-3a,4,6,6a-tetrahydro-1H-cyclopenta[c]furan-5-one
CID 139265878
1-[(1S,2R,3R)-2-(hydroxymethyl)-3-propylcyclopropyl]-3-phenylpropan-1-one
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Frequently Asked Questions

What is the IUPAC name of (2S,3R,3aS,4R,6S,6aS)-2-hexyl-4,6-bis(hydroxymethyl)-3-phenyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one?
The IUPAC name of (2S,3R,3aS,4R,6S,6aS)-2-hexyl-4,6-bis(hydroxymethyl)-3-phenyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one (CID 11667345) is (2S,3R,3aS,4R,6S,6aS)-2-hexyl-4,6-bis(hydroxymethyl)-3-phenyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one.
What is the SMILES notation for (2S,3R,3aS,4R,6S,6aS)-2-hexyl-4,6-bis(hydroxymethyl)-3-phenyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one?
The canonical SMILES for (2S,3R,3aS,4R,6S,6aS)-2-hexyl-4,6-bis(hydroxymethyl)-3-phenyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one is CCCCCC[C@@H]1C(=O)[C@@H]2[C@@H](CO)C[C@@H](CO)[C@@H]2[C@H]1c1ccccc1.
What is the InChIKey of (2S,3R,3aS,4R,6S,6aS)-2-hexyl-4,6-bis(hydroxymethyl)-3-phenyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one?
The InChIKey is PEWPHCYEOSAWBP-NXMWLWCLSA-N. The full InChI is InChI=1S/C22H32O3/c1-2-3-4-8-11-18-19(15-9-6-5-7-10-15)20-16(13-23)12-17(14-24)21(20)22(18)25/h5-7,9-10,16-21,23-24H,2-4,8,11-14H2,1H3/t16-,17+,18-,19-,20+,21+/m0/s1.
What are the key properties of (2S,3R,3aS,4R,6S,6aS)-2-hexyl-4,6-bis(hydroxymethyl)-3-phenyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one?
(2S,3R,3aS,4R,6S,6aS)-2-hexyl-4,6-bis(hydroxymethyl)-3-phenyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one has a molecular weight of 344.50 g/mol, XLogP of 3.79, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,3aS,4R,6S,6aS)-2-hexyl-4,6-bis(hydroxymethyl)-3-phenyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one is sourced from PubChem (CID 11667345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).