(4S,4aR,7aS)-4-hydroxy-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one

C8H12O3 — CID 53362983

IUPAC(4S,4aR,7aS)-4-hydroxy-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one
SMILESO=C1OC[C@H]2CCC[C@H]2[C@@H]1O
InChIInChI=1S/C8H12O3/c9-7-6-3-1-2-5(6)4-11-8(7)10/h5-7,9H,1-4H2/t5-,6-,7+/m1/s1
InChIKeyJWLZERXSVJEQTN-QYNIQEEDSA-N
MW156.18 g/mol
LogP0.32
Rot. Bonds

About (4S,4aR,7aS)-4-hydroxy-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one

(4S,4aR,7aS)-4-hydroxy-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one (PubChem CID 53362983) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is (4S,4aR,7aS)-4-hydroxy-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one.

Molecular Properties

Compound Name(4S,4aR,7aS)-4-hydroxy-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one
PubChem CID53362983
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Name(4S,4aR,7aS)-4-hydroxy-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one
SMILESO=C1OC[C@H]2CCC[C@H]2[C@@H]1O
InChIInChI=1S/C8H12O3/c9-7-6-3-1-2-5(6)4-11-8(7)10/h5-7,9H,1-4H2/t5-,6-,7+/m1/s1
InChIKeyJWLZERXSVJEQTN-QYNIQEEDSA-N
XLogP0.32
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4S,4aR,7aS)-4-hydroxy-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one with MolForge

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Related Compounds

4-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one
CID 14344492
7-hydroxy-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one
CID 15193220
(3R,4R)-3-hydroxy-4-methyloxolan-2-one
CID 10953469
3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one;ethane
CID 91262896
(3R,4R)-4-fluoro-3-hydroxyoxolan-2-one
CID 131176048
(3S,4S)-3-hydroxy-4-(hydroxymethyl)oxolan-2-one
CID 131176445
(3R,4R,5S,6R)-3,4,5,6-tetrahydroxyoxocan-2-one
CID 118468529
3-hydroxy-4-propan-2-yloxolan-2-one
CID 130147682
3,4,5,6-tetrahydroxyoxocan-2-one
CID 174644420
(3R)-3-hydroxyoxan-2-one
CID 10313119
(1R,3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran-1-ol
CID 11083994
(3aR,7S,7aS)-7-prop-2-enyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one
CID 139266003

Frequently Asked Questions

What is the IUPAC name of (4S,4aR,7aS)-4-hydroxy-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one?
The IUPAC name of (4S,4aR,7aS)-4-hydroxy-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one (CID 53362983) is (4S,4aR,7aS)-4-hydroxy-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one.
What is the SMILES notation for (4S,4aR,7aS)-4-hydroxy-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one?
The canonical SMILES for (4S,4aR,7aS)-4-hydroxy-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one is O=C1OC[C@H]2CCC[C@H]2[C@@H]1O.
What is the InChIKey of (4S,4aR,7aS)-4-hydroxy-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one?
The InChIKey is JWLZERXSVJEQTN-QYNIQEEDSA-N. The full InChI is InChI=1S/C8H12O3/c9-7-6-3-1-2-5(6)4-11-8(7)10/h5-7,9H,1-4H2/t5-,6-,7+/m1/s1.
What are the key properties of (4S,4aR,7aS)-4-hydroxy-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one?
(4S,4aR,7aS)-4-hydroxy-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one has a molecular weight of 156.18 g/mol, XLogP of 0.32, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aR,7aS)-4-hydroxy-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one is sourced from PubChem (CID 53362983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).