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

C9H14O3 — CID 12877555

IUPAC(3aS,4S,5R,6aR)-5-hydroxy-4-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
SMILESO=C1C[C@H]2C[C@@H](O)[C@H](CO)[C@H]2C1
InChIInChI=1S/C9H14O3/c10-4-8-7-3-6(11)1-5(7)2-9(8)12/h5,7-10,12H,1-4H2/t5-,7-,8+,9+/m0/s1
InChIKeyBREKTDNGJPKFQZ-URJBTRRKSA-N
MW170.21 g/mol
LogP-0.05
Rot. Bonds1

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

(3aS,4S,5R,6aR)-5-hydroxy-4-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one (PubChem CID 12877555) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is (3aS,4S,5R,6aR)-5-hydroxy-4-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one.

Molecular Properties

Compound Name(3aS,4S,5R,6aR)-5-hydroxy-4-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
PubChem CID12877555
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name(3aS,4S,5R,6aR)-5-hydroxy-4-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
SMILESO=C1C[C@H]2C[C@@H](O)[C@H](CO)[C@H]2C1
InChIInChI=1S/C9H14O3/c10-4-8-7-3-6(11)1-5(7)2-9(8)12/h5,7-10,12H,1-4H2/t5-,7-,8+,9+/m0/s1
InChIKeyBREKTDNGJPKFQZ-URJBTRRKSA-N
XLogP-0.05
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 5-0.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

rac-(3aR,5R,6aS)-5-hydroxy-octahydropentalen-2-one
CID 21669370
Bicyclo[3.3.0]octan-3-one, 6-hydroxy-6-methyl-
CID 538568
Tricyclo[6.3.0.0(1,5)]undecan-10-one, 4-hydroxy-5,9-dimethyl-
CID 592091
5-Hydroxy-hexahydro-pentalen-2-one
CID 13041833
(3aR,5R,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one
CID 10701902
6-Hydroxyhexahydropentalen-1(2H)-one
CID 12452566
(3aS,6S,6aR)-6-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one
CID 102509585
(3aR,4S,5R,6aS)-5-hydroxy-4-[(5R)-5-methoxyheptyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
CID 134889101
(2S,3aR,6aS)-2-hydroxy-4,4,6a-trimethyl-3,3a,5,6-tetrahydro-2H-pentalen-1-one
CID 155930140
(1R,3aR,7aR,9R)-9-hydroxy-1,10,10-trimethyltetrahydro-1H-3a,7a-propanoinden-5(4H)-one
CID 162786792
6-(5-Hydroxy-1-heptyl)bicyclo(3,3,0)octan-3-one
CID 135390838
3,3-Difluoro-5-hydroxy-4-(hydroxymethyl)-1,3a,4,5,6,6a-hexahydropentalen-2-one
CID 150887798

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,5R,6aR)-5-hydroxy-4-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
The IUPAC name of (3aS,4S,5R,6aR)-5-hydroxy-4-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one (CID 12877555) is (3aS,4S,5R,6aR)-5-hydroxy-4-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one.
What is the SMILES notation for (3aS,4S,5R,6aR)-5-hydroxy-4-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
The canonical SMILES for (3aS,4S,5R,6aR)-5-hydroxy-4-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one is O=C1C[C@H]2C[C@@H](O)[C@H](CO)[C@H]2C1.
What is the InChIKey of (3aS,4S,5R,6aR)-5-hydroxy-4-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
The InChIKey is BREKTDNGJPKFQZ-URJBTRRKSA-N. The full InChI is InChI=1S/C9H14O3/c10-4-8-7-3-6(11)1-5(7)2-9(8)12/h5,7-10,12H,1-4H2/t5-,7-,8+,9+/m0/s1.
What are the key properties of (3aS,4S,5R,6aR)-5-hydroxy-4-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
(3aS,4S,5R,6aR)-5-hydroxy-4-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one has a molecular weight of 170.21 g/mol, XLogP of -0.05, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,5R,6aR)-5-hydroxy-4-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one is sourced from PubChem (CID 12877555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).