(4aS,7S,7aR)-7-(hydroxymethyl)-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[b]pyran-2-one

C9H14O3 — CID 53495417

IUPAC(4aS,7S,7aR)-7-(hydroxymethyl)-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[b]pyran-2-one
SMILESO=C1CC[C@@H]2CC[C@@H](CO)[C@@H]2O1
InChIInChI=1S/C9H14O3/c10-5-7-2-1-6-3-4-8(11)12-9(6)7/h6-7,9-10H,1-5H2/t6-,7-,9+/m0/s1
InChIKeyDVYBBSFYJJHYIQ-ACLDMZEESA-N
MW170.21 g/mol
LogP0.71
Rot. Bonds1

About (4aS,7S,7aR)-7-(hydroxymethyl)-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[b]pyran-2-one

(4aS,7S,7aR)-7-(hydroxymethyl)-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[b]pyran-2-one (PubChem CID 53495417) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is (4aS,7S,7aR)-7-(hydroxymethyl)-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[b]pyran-2-one.

Molecular Properties

Compound Name(4aS,7S,7aR)-7-(hydroxymethyl)-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[b]pyran-2-one
PubChem CID53495417
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name(4aS,7S,7aR)-7-(hydroxymethyl)-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[b]pyran-2-one
SMILESO=C1CC[C@@H]2CC[C@@H](CO)[C@@H]2O1
InChIInChI=1S/C9H14O3/c10-5-7-2-1-6-3-4-8(11)12-9(6)7/h6-7,9-10H,1-5H2/t6-,7-,9+/m0/s1
InChIKeyDVYBBSFYJJHYIQ-ACLDMZEESA-N
XLogP0.71
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4aS,7S,7aR)-7-(hydroxymethyl)-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[b]pyran-2-one with MolForge

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Related Compounds

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CID 158931038
ethane;5-(hydroxymethyl)oxolan-2-one
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CID 69254200
(3aS,5R,6R,6aR)-6-hydroxy-5-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 132544569
(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydrochromen-2-one
CID 38988932
5-[(1S,2S)-1,2,3-trihydroxypropyl]oxolan-2-one
CID 130803122
(4aR,7S,8aR)-7-methyl-3,4,4a,5,6,7,8,8a-octahydrochromen-2-one
CID 54771683
2,2-dimethoxypropane;5-(hydroxymethyl)oxolan-2-one
CID 164881798
(4S,5R)-4-(hydroxymethyl)-5-methyloxolan-2-one
CID 102211064
5-(3-hydroxy-1-methoxypropyl)oxolan-2-one
CID 69292086
5-(3-oxocyclopentyl)oxolan-2-one
CID 58454728
[(1R,2R,4R,5R)-5-(hydroxymethyl)-2-bicyclo[2.2.2]octanyl]methanol
CID 130977937

Frequently Asked Questions

What is the IUPAC name of (4aS,7S,7aR)-7-(hydroxymethyl)-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[b]pyran-2-one?
The IUPAC name of (4aS,7S,7aR)-7-(hydroxymethyl)-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[b]pyran-2-one (CID 53495417) is (4aS,7S,7aR)-7-(hydroxymethyl)-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[b]pyran-2-one.
What is the SMILES notation for (4aS,7S,7aR)-7-(hydroxymethyl)-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[b]pyran-2-one?
The canonical SMILES for (4aS,7S,7aR)-7-(hydroxymethyl)-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[b]pyran-2-one is O=C1CC[C@@H]2CC[C@@H](CO)[C@@H]2O1.
What is the InChIKey of (4aS,7S,7aR)-7-(hydroxymethyl)-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[b]pyran-2-one?
The InChIKey is DVYBBSFYJJHYIQ-ACLDMZEESA-N. The full InChI is InChI=1S/C9H14O3/c10-5-7-2-1-6-3-4-8(11)12-9(6)7/h6-7,9-10H,1-5H2/t6-,7-,9+/m0/s1.
What are the key properties of (4aS,7S,7aR)-7-(hydroxymethyl)-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[b]pyran-2-one?
(4aS,7S,7aR)-7-(hydroxymethyl)-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[b]pyran-2-one has a molecular weight of 170.21 g/mol, XLogP of 0.71, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7S,7aR)-7-(hydroxymethyl)-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[b]pyran-2-one is sourced from PubChem (CID 53495417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).