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

C19H26O3 — CID 35025596

IUPAC(3aS,4R,5R,6aR)-5-hydroxy-4-[(3R)-3-hydroxy-5-phenylpentyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
SMILESO=C1C[C@H]2C[C@@H](O)[C@H](CC[C@@H](O)CCc3ccccc3)[C@H]2C1
InChIInChI=1S/C19H26O3/c20-15(7-6-13-4-2-1-3-5-13)8-9-17-18-12-16(21)10-14(18)11-19(17)22/h1-5,14-15,17-20,22H,6-12H2/t14-,15-,17+,18-,19+/m0/s1
InChIKeyRBQLIGIUYJRPOG-NXJYUQPGSA-N
MW302.41 g/mol
LogP2.74
Rot. Bonds6

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

(3aS,4R,5R,6aR)-5-hydroxy-4-[(3R)-3-hydroxy-5-phenylpentyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one (PubChem CID 35025596) has the molecular formula C19H26O3 and a molecular weight of 302.41 g/mol. Its IUPAC name is (3aS,4R,5R,6aR)-5-hydroxy-4-[(3R)-3-hydroxy-5-phenylpentyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one.

Molecular Properties

Compound Name(3aS,4R,5R,6aR)-5-hydroxy-4-[(3R)-3-hydroxy-5-phenylpentyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
PubChem CID35025596
Molecular FormulaC19H26O3
Molecular Weight302.41 g/mol
Exact Mass302.19
IUPAC Name(3aS,4R,5R,6aR)-5-hydroxy-4-[(3R)-3-hydroxy-5-phenylpentyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
SMILESO=C1C[C@H]2C[C@@H](O)[C@H](CC[C@@H](O)CCc3ccccc3)[C@H]2C1
InChIInChI=1S/C19H26O3/c20-15(7-6-13-4-2-1-3-5-13)8-9-17-18-12-16(21)10-14(18)11-19(17)22/h1-5,14-15,17-20,22H,6-12H2/t14-,15-,17+,18-,19+/m0/s1
InChIKeyRBQLIGIUYJRPOG-NXJYUQPGSA-N
XLogP2.74
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.41
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3aS,4R,5R,6aR)-5-hydroxy-4-[(3R)-3-hydroxy-5-phenylpentyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-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
(5E)-5-[(4R,5R)-4-[(3R)-3-(2,3-dihydro-1H-inden-2-yl)-3-hydroxypropyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid
CID 44303144
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
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
(1S,4R,5S,8R)-4-(hydroxymethyl)-11-phenyltricyclo[6.3.0.01,5]undecan-6-one
CID 162407076
rac-1-(2-(Hydroxymethyl)bicyclo[2.1.1]hexan-1-yl)-3-phenylpropan-1-one
CID 166607059
(3aS,4S,6aS)-4-hydroxy-3a,6a-dimethyl-4-(2-phenylethynyl)-2,3,5,6-tetrahydropentalen-1-one
CID 15146782
(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
[(1S,3R,3aS,4R,5S,6aS)-5-butyl-3-(hydroxymethyl)-6-oxo-4-phenyl-2,3,3a,4,5,6a-hexahydro-1H-pentalen-1-yl]methyl acetate
CID 11515994
(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
[(1S,3R,3aS,4R,5R,6aS)-3-(hydroxymethyl)-4-methyl-6-oxo-5-phenyl-2,3,3a,4,5,6a-hexahydro-1H-pentalen-1-yl]methyl acetate
CID 11616677

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,5R,6aR)-5-hydroxy-4-[(3R)-3-hydroxy-5-phenylpentyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
The IUPAC name of (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) is (3aS,4R,5R,6aR)-5-hydroxy-4-[(3R)-3-hydroxy-5-phenylpentyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one.
What is the SMILES notation for (3aS,4R,5R,6aR)-5-hydroxy-4-[(3R)-3-hydroxy-5-phenylpentyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
The canonical SMILES for (3aS,4R,5R,6aR)-5-hydroxy-4-[(3R)-3-hydroxy-5-phenylpentyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one is O=C1C[C@H]2C[C@@H](O)[C@H](CC[C@@H](O)CCc3ccccc3)[C@H]2C1.
What is the InChIKey of (3aS,4R,5R,6aR)-5-hydroxy-4-[(3R)-3-hydroxy-5-phenylpentyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
The InChIKey is RBQLIGIUYJRPOG-NXJYUQPGSA-N. The full InChI is InChI=1S/C19H26O3/c20-15(7-6-13-4-2-1-3-5-13)8-9-17-18-12-16(21)10-14(18)11-19(17)22/h1-5,14-15,17-20,22H,6-12H2/t14-,15-,17+,18-,19+/m0/s1.
What are the key properties of (3aS,4R,5R,6aR)-5-hydroxy-4-[(3R)-3-hydroxy-5-phenylpentyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
(3aS,4R,5R,6aR)-5-hydroxy-4-[(3R)-3-hydroxy-5-phenylpentyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one has a molecular weight of 302.41 g/mol, XLogP of 2.74, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,5R,6aR)-5-hydroxy-4-[(3R)-3-hydroxy-5-phenylpentyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one is sourced from PubChem (CID 35025596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).