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

C10H14O4 — CID 130929387

IUPAC(4aR,5S,7aS)-7-(hydroxymethyl)-5-methoxy-4,4a,5,7a-tetrahydro-1H-cyclopenta[c]pyran-3-one
SMILESCO[C@@H]1C=C(CO)[C@H]2COC(=O)C[C@H]21
InChIInChI=1S/C10H14O4/c1-13-9-2-6(4-11)8-5-14-10(12)3-7(8)9/h2,7-9,11H,3-5H2,1H3/t7-,8-,9-/m1/s1
InChIKeyJSLPGGGPWKHMKK-IWSPIJDZSA-N
MW198.22 g/mol
LogP0.11
Rot. Bonds2

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

(4aR,5S,7aS)-7-(hydroxymethyl)-5-methoxy-4,4a,5,7a-tetrahydro-1H-cyclopenta[c]pyran-3-one (PubChem CID 130929387) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is (4aR,5S,7aS)-7-(hydroxymethyl)-5-methoxy-4,4a,5,7a-tetrahydro-1H-cyclopenta[c]pyran-3-one.

Molecular Properties

Compound Name(4aR,5S,7aS)-7-(hydroxymethyl)-5-methoxy-4,4a,5,7a-tetrahydro-1H-cyclopenta[c]pyran-3-one
PubChem CID130929387
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Name(4aR,5S,7aS)-7-(hydroxymethyl)-5-methoxy-4,4a,5,7a-tetrahydro-1H-cyclopenta[c]pyran-3-one
SMILESCO[C@@H]1C=C(CO)[C@H]2COC(=O)C[C@H]21
InChIInChI=1S/C10H14O4/c1-13-9-2-6(4-11)8-5-14-10(12)3-7(8)9/h2,7-9,11H,3-5H2,1H3/t7-,8-,9-/m1/s1
InChIKeyJSLPGGGPWKHMKK-IWSPIJDZSA-N
XLogP0.11
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.11
H-Bond Donors ≤ 51
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)-7-(hydroxymethyl)-5-methoxy-4,4a,5,7a-tetrahydro-1H-cyclopenta[c]pyran-3-one?
The IUPAC name of (4aR,5S,7aS)-7-(hydroxymethyl)-5-methoxy-4,4a,5,7a-tetrahydro-1H-cyclopenta[c]pyran-3-one (CID 130929387) is (4aR,5S,7aS)-7-(hydroxymethyl)-5-methoxy-4,4a,5,7a-tetrahydro-1H-cyclopenta[c]pyran-3-one.
What is the SMILES notation for (4aR,5S,7aS)-7-(hydroxymethyl)-5-methoxy-4,4a,5,7a-tetrahydro-1H-cyclopenta[c]pyran-3-one?
The canonical SMILES for (4aR,5S,7aS)-7-(hydroxymethyl)-5-methoxy-4,4a,5,7a-tetrahydro-1H-cyclopenta[c]pyran-3-one is CO[C@@H]1C=C(CO)[C@H]2COC(=O)C[C@H]21.
What is the InChIKey of (4aR,5S,7aS)-7-(hydroxymethyl)-5-methoxy-4,4a,5,7a-tetrahydro-1H-cyclopenta[c]pyran-3-one?
The InChIKey is JSLPGGGPWKHMKK-IWSPIJDZSA-N. The full InChI is InChI=1S/C10H14O4/c1-13-9-2-6(4-11)8-5-14-10(12)3-7(8)9/h2,7-9,11H,3-5H2,1H3/t7-,8-,9-/m1/s1.
What are the key properties of (4aR,5S,7aS)-7-(hydroxymethyl)-5-methoxy-4,4a,5,7a-tetrahydro-1H-cyclopenta[c]pyran-3-one?
(4aR,5S,7aS)-7-(hydroxymethyl)-5-methoxy-4,4a,5,7a-tetrahydro-1H-cyclopenta[c]pyran-3-one has a molecular weight of 198.22 g/mol, XLogP of 0.11, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5S,7aS)-7-(hydroxymethyl)-5-methoxy-4,4a,5,7a-tetrahydro-1H-cyclopenta[c]pyran-3-one is sourced from PubChem (CID 130929387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).