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

C9H12O4 — CID 10866992

IUPAC(4aR,5S,7aS)-5-hydroxy-7-(hydroxymethyl)-4,4a,5,7a-tetrahydro-1H-cyclopenta[c]pyran-3-one
SMILESO=C1C[C@H]2[C@H](O)C=C(CO)[C@H]2CO1
InChIInChI=1S/C9H12O4/c10-3-5-1-8(11)6-2-9(12)13-4-7(5)6/h1,6-8,10-11H,2-4H2/t6-,7-,8-/m1/s1
InChIKeyIGAJHBXTLAVHLX-BWZBUEFSSA-N
MW184.19 g/mol
LogP-0.54
Rot. Bonds1

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

(4aR,5S,7aS)-5-hydroxy-7-(hydroxymethyl)-4,4a,5,7a-tetrahydro-1H-cyclopenta[c]pyran-3-one (PubChem CID 10866992) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is (4aR,5S,7aS)-5-hydroxy-7-(hydroxymethyl)-4,4a,5,7a-tetrahydro-1H-cyclopenta[c]pyran-3-one.

Molecular Properties

Compound Name(4aR,5S,7aS)-5-hydroxy-7-(hydroxymethyl)-4,4a,5,7a-tetrahydro-1H-cyclopenta[c]pyran-3-one
PubChem CID10866992
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name(4aR,5S,7aS)-5-hydroxy-7-(hydroxymethyl)-4,4a,5,7a-tetrahydro-1H-cyclopenta[c]pyran-3-one
SMILESO=C1C[C@H]2[C@H](O)C=C(CO)[C@H]2CO1
InChIInChI=1S/C9H12O4/c10-3-5-1-8(11)6-2-9(12)13-4-7(5)6/h1,6-8,10-11H,2-4H2/t6-,7-,8-/m1/s1
InChIKeyIGAJHBXTLAVHLX-BWZBUEFSSA-N
XLogP-0.54
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 5-0.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4aR,5S,7aS)-5-hydroxy-7-(hydroxymethyl)-4,4a,5,7a-tetrahydro-1H-cyclopenta[c]pyran-3-one?
The IUPAC name of (4aR,5S,7aS)-5-hydroxy-7-(hydroxymethyl)-4,4a,5,7a-tetrahydro-1H-cyclopenta[c]pyran-3-one (CID 10866992) is (4aR,5S,7aS)-5-hydroxy-7-(hydroxymethyl)-4,4a,5,7a-tetrahydro-1H-cyclopenta[c]pyran-3-one.
What is the SMILES notation for (4aR,5S,7aS)-5-hydroxy-7-(hydroxymethyl)-4,4a,5,7a-tetrahydro-1H-cyclopenta[c]pyran-3-one?
The canonical SMILES for (4aR,5S,7aS)-5-hydroxy-7-(hydroxymethyl)-4,4a,5,7a-tetrahydro-1H-cyclopenta[c]pyran-3-one is O=C1C[C@H]2[C@H](O)C=C(CO)[C@H]2CO1.
What is the InChIKey of (4aR,5S,7aS)-5-hydroxy-7-(hydroxymethyl)-4,4a,5,7a-tetrahydro-1H-cyclopenta[c]pyran-3-one?
The InChIKey is IGAJHBXTLAVHLX-BWZBUEFSSA-N. The full InChI is InChI=1S/C9H12O4/c10-3-5-1-8(11)6-2-9(12)13-4-7(5)6/h1,6-8,10-11H,2-4H2/t6-,7-,8-/m1/s1.
What are the key properties of (4aR,5S,7aS)-5-hydroxy-7-(hydroxymethyl)-4,4a,5,7a-tetrahydro-1H-cyclopenta[c]pyran-3-one?
(4aR,5S,7aS)-5-hydroxy-7-(hydroxymethyl)-4,4a,5,7a-tetrahydro-1H-cyclopenta[c]pyran-3-one has a molecular weight of 184.19 g/mol, XLogP of -0.54, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5S,7aS)-5-hydroxy-7-(hydroxymethyl)-4,4a,5,7a-tetrahydro-1H-cyclopenta[c]pyran-3-one is sourced from PubChem (CID 10866992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).