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

C10H14O4 — CID 160701616

IUPAC(4S,4aR,7aS)-4,7-bis(hydroxymethyl)-4,4a,5,7a-tetrahydro-1H-cyclopenta[c]pyran-3-one
SMILESO=C1OC[C@@H]2C(CO)=CC[C@H]2[C@H]1CO
InChIInChI=1S/C10H14O4/c11-3-6-1-2-7-8(4-12)10(13)14-5-9(6)7/h1,7-9,11-12H,2-5H2/t7-,8+,9+/m0/s1
InChIKeyRQRMWYOWQUEKAS-DJLDLDEBSA-N
MW198.22 g/mol
LogP-0.29
Rot. Bonds2

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

(4S,4aR,7aS)-4,7-bis(hydroxymethyl)-4,4a,5,7a-tetrahydro-1H-cyclopenta[c]pyran-3-one (PubChem CID 160701616) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is (4S,4aR,7aS)-4,7-bis(hydroxymethyl)-4,4a,5,7a-tetrahydro-1H-cyclopenta[c]pyran-3-one.

Molecular Properties

Compound Name(4S,4aR,7aS)-4,7-bis(hydroxymethyl)-4,4a,5,7a-tetrahydro-1H-cyclopenta[c]pyran-3-one
PubChem CID160701616
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Name(4S,4aR,7aS)-4,7-bis(hydroxymethyl)-4,4a,5,7a-tetrahydro-1H-cyclopenta[c]pyran-3-one
SMILESO=C1OC[C@@H]2C(CO)=CC[C@H]2[C@H]1CO
InChIInChI=1S/C10H14O4/c11-3-6-1-2-7-8(4-12)10(13)14-5-9(6)7/h1,7-9,11-12H,2-5H2/t7-,8+,9+/m0/s1
InChIKeyRQRMWYOWQUEKAS-DJLDLDEBSA-N
XLogP-0.29
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 5-0.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4S,4aR,7aS)-4,7-bis(hydroxymethyl)-4,4a,5,7a-tetrahydro-1H-cyclopenta[c]pyran-3-one?
The IUPAC name of (4S,4aR,7aS)-4,7-bis(hydroxymethyl)-4,4a,5,7a-tetrahydro-1H-cyclopenta[c]pyran-3-one (CID 160701616) is (4S,4aR,7aS)-4,7-bis(hydroxymethyl)-4,4a,5,7a-tetrahydro-1H-cyclopenta[c]pyran-3-one.
What is the SMILES notation for (4S,4aR,7aS)-4,7-bis(hydroxymethyl)-4,4a,5,7a-tetrahydro-1H-cyclopenta[c]pyran-3-one?
The canonical SMILES for (4S,4aR,7aS)-4,7-bis(hydroxymethyl)-4,4a,5,7a-tetrahydro-1H-cyclopenta[c]pyran-3-one is O=C1OC[C@@H]2C(CO)=CC[C@H]2[C@H]1CO.
What is the InChIKey of (4S,4aR,7aS)-4,7-bis(hydroxymethyl)-4,4a,5,7a-tetrahydro-1H-cyclopenta[c]pyran-3-one?
The InChIKey is RQRMWYOWQUEKAS-DJLDLDEBSA-N. The full InChI is InChI=1S/C10H14O4/c11-3-6-1-2-7-8(4-12)10(13)14-5-9(6)7/h1,7-9,11-12H,2-5H2/t7-,8+,9+/m0/s1.
What are the key properties of (4S,4aR,7aS)-4,7-bis(hydroxymethyl)-4,4a,5,7a-tetrahydro-1H-cyclopenta[c]pyran-3-one?
(4S,4aR,7aS)-4,7-bis(hydroxymethyl)-4,4a,5,7a-tetrahydro-1H-cyclopenta[c]pyran-3-one has a molecular weight of 198.22 g/mol, XLogP of -0.29, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aR,7aS)-4,7-bis(hydroxymethyl)-4,4a,5,7a-tetrahydro-1H-cyclopenta[c]pyran-3-one is sourced from PubChem (CID 160701616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).