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

C18H22O3 — CID 56629156

IUPAC(3aS,4R,5R,6aR)-5-hydroxy-4-(4-phenylbutanoyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
SMILESO=C1C[C@H]2C[C@@H](O)[C@H](C(=O)CCCc3ccccc3)[C@H]2C1
InChIInChI=1S/C18H22O3/c19-14-9-13-10-17(21)18(15(13)11-14)16(20)8-4-7-12-5-2-1-3-6-12/h1-3,5-6,13,15,17-18,21H,4,7-11H2/t13-,15-,17+,18-/m0/s1
InChIKeyGUDLMBGPSFUUPK-PLYYQAHHSA-N
MW286.37 g/mol
LogP2.55
Rot. Bonds5

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

(3aS,4R,5R,6aR)-5-hydroxy-4-(4-phenylbutanoyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one (PubChem CID 56629156) has the molecular formula C18H22O3 and a molecular weight of 286.37 g/mol. Its IUPAC name is (3aS,4R,5R,6aR)-5-hydroxy-4-(4-phenylbutanoyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one.

Molecular Properties

Compound Name(3aS,4R,5R,6aR)-5-hydroxy-4-(4-phenylbutanoyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
PubChem CID56629156
Molecular FormulaC18H22O3
Molecular Weight286.37 g/mol
Exact Mass286.16
IUPAC Name(3aS,4R,5R,6aR)-5-hydroxy-4-(4-phenylbutanoyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
SMILESO=C1C[C@H]2C[C@@H](O)[C@H](C(=O)CCCc3ccccc3)[C@H]2C1
InChIInChI=1S/C18H22O3/c19-14-9-13-10-17(21)18(15(13)11-14)16(20)8-4-7-12-5-2-1-3-6-12/h1-3,5-6,13,15,17-18,21H,4,7-11H2/t13-,15-,17+,18-/m0/s1
InChIKeyGUDLMBGPSFUUPK-PLYYQAHHSA-N
XLogP2.55
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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
(2R,3S,4R)-3-acetyl-2-hydroxy-2-methyl-4-phenylcyclopentan-1-one
CID 101493377
(2R,3S,4R)-3-acetyl-2-hydroxy-2-methyl-4-(2-phenylethyl)cyclopentan-1-one
CID 101493379
(3aR,4R,5S,6aR)-4-acetyl-3a-hydroxy-6a-methyl-5-phenyl-3,4,5,6-tetrahydro-2H-pentalen-1-one
CID 101729184
(2R,3R,4R)-3-acetyl-2-hydroxy-2-methyl-4-(2-phenylethyl)cyclopentan-1-one
CID 154715736
(2R,3R,4R)-3-acetyl-2-hydroxy-2-methyl-4-phenylcyclopentan-1-one
CID 154716350
(3aS,4R,5R,6aR)-5-hydroxy-4-[(3R)-3-hydroxy-5-phenylpentyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
CID 35025596
(2R,3R,3aS,4R,6S,6aS)-4,6-bis(hydroxymethyl)-2,3-diphenyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one
CID 11500958
(2R,3R,3aS,4R,6S,6aS)-4,6-bis(hydroxymethyl)-3-methyl-2-phenyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one
CID 11507347
(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
(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

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,5R,6aR)-5-hydroxy-4-(4-phenylbutanoyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
The IUPAC name of (3aS,4R,5R,6aR)-5-hydroxy-4-(4-phenylbutanoyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one (CID 56629156) is (3aS,4R,5R,6aR)-5-hydroxy-4-(4-phenylbutanoyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one.
What is the SMILES notation for (3aS,4R,5R,6aR)-5-hydroxy-4-(4-phenylbutanoyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
The canonical SMILES for (3aS,4R,5R,6aR)-5-hydroxy-4-(4-phenylbutanoyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one is O=C1C[C@H]2C[C@@H](O)[C@H](C(=O)CCCc3ccccc3)[C@H]2C1.
What is the InChIKey of (3aS,4R,5R,6aR)-5-hydroxy-4-(4-phenylbutanoyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
The InChIKey is GUDLMBGPSFUUPK-PLYYQAHHSA-N. The full InChI is InChI=1S/C18H22O3/c19-14-9-13-10-17(21)18(15(13)11-14)16(20)8-4-7-12-5-2-1-3-6-12/h1-3,5-6,13,15,17-18,21H,4,7-11H2/t13-,15-,17+,18-/m0/s1.
What are the key properties of (3aS,4R,5R,6aR)-5-hydroxy-4-(4-phenylbutanoyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
(3aS,4R,5R,6aR)-5-hydroxy-4-(4-phenylbutanoyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one has a molecular weight of 286.37 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,5R,6aR)-5-hydroxy-4-(4-phenylbutanoyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one is sourced from PubChem (CID 56629156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).