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

C20H28O3 — CID 11609382

IUPAC(2R,3R,3aS,4R,6S,6aS)-3-butyl-4,6-bis(hydroxymethyl)-2-phenyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one
SMILESCCCC[C@@H]1[C@H]2[C@H](CO)C[C@H](CO)[C@H]2C(=O)[C@H]1c1ccccc1
InChIInChI=1S/C20H28O3/c1-2-3-9-16-17-14(11-21)10-15(12-22)19(17)20(23)18(16)13-7-5-4-6-8-13/h4-8,14-19,21-22H,2-3,9-12H2,1H3/t14-,15+,16+,17+,18-,19+/m0/s1
InChIKeyOYIPJQUUOPOXCF-QZIZDEJHSA-N
MW316.44 g/mol
LogP3.01
Rot. Bonds6

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

(2R,3R,3aS,4R,6S,6aS)-3-butyl-4,6-bis(hydroxymethyl)-2-phenyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one (PubChem CID 11609382) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is (2R,3R,3aS,4R,6S,6aS)-3-butyl-4,6-bis(hydroxymethyl)-2-phenyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one.

Molecular Properties

Compound Name(2R,3R,3aS,4R,6S,6aS)-3-butyl-4,6-bis(hydroxymethyl)-2-phenyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one
PubChem CID11609382
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name(2R,3R,3aS,4R,6S,6aS)-3-butyl-4,6-bis(hydroxymethyl)-2-phenyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one
SMILESCCCC[C@@H]1[C@H]2[C@H](CO)C[C@H](CO)[C@H]2C(=O)[C@H]1c1ccccc1
InChIInChI=1S/C20H28O3/c1-2-3-9-16-17-14(11-21)10-15(12-22)19(17)20(23)18(16)13-7-5-4-6-8-13/h4-8,14-19,21-22H,2-3,9-12H2,1H3/t14-,15+,16+,17+,18-,19+/m0/s1
InChIKeyOYIPJQUUOPOXCF-QZIZDEJHSA-N
XLogP3.01
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Related Compounds

(3s,4s)-3-(3-Fluorophenyl)-4-(hydroxymethyl)cyclopentanone
CID 11481188
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
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
1-(2,3-dihydro-1H-inden-1-yl)-2-(hydroxymethyl)butan-1-one
CID 85817350
(3aR,4R,5S,6aR)-4-acetyl-3a-hydroxy-6a-methyl-5-phenyl-3,4,5,6-tetrahydro-2H-pentalen-1-one
CID 101729184
(3R)-1-[(1R)-2,3-dihydro-1H-inden-1-yl]-3-hydroxybutan-1-one
CID 102513355
(2S,3R)-1-[(1R)-2,3-dihydro-1H-inden-1-yl]-3-hydroxy-2-methylbutan-1-one
CID 102574391

Frequently Asked Questions

What is the IUPAC name of (2R,3R,3aS,4R,6S,6aS)-3-butyl-4,6-bis(hydroxymethyl)-2-phenyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one?
The IUPAC name of (2R,3R,3aS,4R,6S,6aS)-3-butyl-4,6-bis(hydroxymethyl)-2-phenyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one (CID 11609382) is (2R,3R,3aS,4R,6S,6aS)-3-butyl-4,6-bis(hydroxymethyl)-2-phenyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one.
What is the SMILES notation for (2R,3R,3aS,4R,6S,6aS)-3-butyl-4,6-bis(hydroxymethyl)-2-phenyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one?
The canonical SMILES for (2R,3R,3aS,4R,6S,6aS)-3-butyl-4,6-bis(hydroxymethyl)-2-phenyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one is CCCC[C@@H]1[C@H]2[C@H](CO)C[C@H](CO)[C@H]2C(=O)[C@H]1c1ccccc1.
What is the InChIKey of (2R,3R,3aS,4R,6S,6aS)-3-butyl-4,6-bis(hydroxymethyl)-2-phenyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one?
The InChIKey is OYIPJQUUOPOXCF-QZIZDEJHSA-N. The full InChI is InChI=1S/C20H28O3/c1-2-3-9-16-17-14(11-21)10-15(12-22)19(17)20(23)18(16)13-7-5-4-6-8-13/h4-8,14-19,21-22H,2-3,9-12H2,1H3/t14-,15+,16+,17+,18-,19+/m0/s1.
What are the key properties of (2R,3R,3aS,4R,6S,6aS)-3-butyl-4,6-bis(hydroxymethyl)-2-phenyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one?
(2R,3R,3aS,4R,6S,6aS)-3-butyl-4,6-bis(hydroxymethyl)-2-phenyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one has a molecular weight of 316.44 g/mol, XLogP of 3.01, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,3aS,4R,6S,6aS)-3-butyl-4,6-bis(hydroxymethyl)-2-phenyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one is sourced from PubChem (CID 11609382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).