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

C21H30O3 — CID 11688522

IUPAC(2S,3R,3aS,4R,6S,6aS)-4,6-bis(hydroxymethyl)-2-pentyl-3-phenyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one
SMILESCCCCC[C@@H]1C(=O)[C@@H]2[C@@H](CO)C[C@@H](CO)[C@@H]2[C@H]1c1ccccc1
InChIInChI=1S/C21H30O3/c1-2-3-5-10-17-18(14-8-6-4-7-9-14)19-15(12-22)11-16(13-23)20(19)21(17)24/h4,6-9,15-20,22-23H,2-3,5,10-13H2,1H3/t15-,16+,17-,18-,19+,20+/m0/s1
InChIKeySNDWYYDTDBYVMX-GNVSMLMZSA-N
MW330.47 g/mol
LogP3.40
Rot. Bonds7

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

(2S,3R,3aS,4R,6S,6aS)-4,6-bis(hydroxymethyl)-2-pentyl-3-phenyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one (PubChem CID 11688522) has the molecular formula C21H30O3 and a molecular weight of 330.47 g/mol. Its IUPAC name is (2S,3R,3aS,4R,6S,6aS)-4,6-bis(hydroxymethyl)-2-pentyl-3-phenyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one.

Molecular Properties

Compound Name(2S,3R,3aS,4R,6S,6aS)-4,6-bis(hydroxymethyl)-2-pentyl-3-phenyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one
PubChem CID11688522
Molecular FormulaC21H30O3
Molecular Weight330.47 g/mol
Exact Mass330.22
IUPAC Name(2S,3R,3aS,4R,6S,6aS)-4,6-bis(hydroxymethyl)-2-pentyl-3-phenyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one
SMILESCCCCC[C@@H]1C(=O)[C@@H]2[C@@H](CO)C[C@@H](CO)[C@@H]2[C@H]1c1ccccc1
InChIInChI=1S/C21H30O3/c1-2-3-5-10-17-18(14-8-6-4-7-9-14)19-15(12-22)11-16(13-23)20(19)21(17)24/h4,6-9,15-20,22-23H,2-3,5,10-13H2,1H3/t15-,16+,17-,18-,19+,20+/m0/s1
InChIKeySNDWYYDTDBYVMX-GNVSMLMZSA-N
XLogP3.40
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 53.40
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)-4,6-bis(hydroxymethyl)-2-pentyl-3-phenyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one with MolForge

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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
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1-(2,3-dihydro-1H-inden-1-yl)-3-hydroxy-2-methylpropan-1-one
CID 10845866
3-(3-Fluorophenyl)-4-(hydroxymethyl)cyclopentan-1-one
CID 11401521
(+)-trans-3-Hydroxymethyl-4-(3-fluorophenyl)cyclopentanone
CID 69557998
2-(3-Fluorophenyl)-3-(hydroxymethyl)cyclopentan-1-one
CID 70110261
3-(Hydroxymethyl)-4-(2,3,4-trifluorophenyl)cyclopentan-1-one
CID 139939295
2-(3-Fluorophenyl)-4-(hydroxymethyl)cyclopentan-1-one
CID 141225014
(5S)-5-[2-(4-fluorophenyl)cyclopentyl]-3-hydroxy-6-methylnonan-2-one
CID 143160779
[(3R)-1-[(1S,2R)-2-[(Z)-hex-2-enyl]-3-oxocyclopentyl]-5-phenylpentan-3-yl] hypofluorite
CID 145298434
2-Fluoro-4-(hydroxymethyl)-2-phenylcyclopentan-1-one
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Frequently Asked Questions

What is the IUPAC name of (2S,3R,3aS,4R,6S,6aS)-4,6-bis(hydroxymethyl)-2-pentyl-3-phenyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one?
The IUPAC name of (2S,3R,3aS,4R,6S,6aS)-4,6-bis(hydroxymethyl)-2-pentyl-3-phenyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one (CID 11688522) is (2S,3R,3aS,4R,6S,6aS)-4,6-bis(hydroxymethyl)-2-pentyl-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)-4,6-bis(hydroxymethyl)-2-pentyl-3-phenyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one?
The canonical SMILES for (2S,3R,3aS,4R,6S,6aS)-4,6-bis(hydroxymethyl)-2-pentyl-3-phenyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one is CCCCC[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)-4,6-bis(hydroxymethyl)-2-pentyl-3-phenyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one?
The InChIKey is SNDWYYDTDBYVMX-GNVSMLMZSA-N. The full InChI is InChI=1S/C21H30O3/c1-2-3-5-10-17-18(14-8-6-4-7-9-14)19-15(12-22)11-16(13-23)20(19)21(17)24/h4,6-9,15-20,22-23H,2-3,5,10-13H2,1H3/t15-,16+,17-,18-,19+,20+/m0/s1.
What are the key properties of (2S,3R,3aS,4R,6S,6aS)-4,6-bis(hydroxymethyl)-2-pentyl-3-phenyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one?
(2S,3R,3aS,4R,6S,6aS)-4,6-bis(hydroxymethyl)-2-pentyl-3-phenyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one has a molecular weight of 330.47 g/mol, XLogP of 3.40, 7 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)-4,6-bis(hydroxymethyl)-2-pentyl-3-phenyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one is sourced from PubChem (CID 11688522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).