6,6a-bis(hydroxymethyl)-3a,4-dihydro-3H-cyclopenta[b]furan-2-one

C9H12O4 — CID 85404887

IUPAC6,6a-bis(hydroxymethyl)-3a,4-dihydro-3H-cyclopenta[b]furan-2-one
SMILESO=C1CC2CC=C(CO)C2(CO)O1
InChIInChI=1S/C9H12O4/c10-4-7-2-1-6-3-8(12)13-9(6,7)5-11/h2,6,10-11H,1,3-5H2
InChIKeyGVLDKQWAIAQJHH-UHFFFAOYSA-N
MW184.19 g/mol
LogP-0.40
Rot. Bonds2

About 6,6a-bis(hydroxymethyl)-3a,4-dihydro-3H-cyclopenta[b]furan-2-one

6,6a-bis(hydroxymethyl)-3a,4-dihydro-3H-cyclopenta[b]furan-2-one (PubChem CID 85404887) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is 6,6a-bis(hydroxymethyl)-3a,4-dihydro-3H-cyclopenta[b]furan-2-one.

Molecular Properties

Compound Name6,6a-bis(hydroxymethyl)-3a,4-dihydro-3H-cyclopenta[b]furan-2-one
PubChem CID85404887
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name6,6a-bis(hydroxymethyl)-3a,4-dihydro-3H-cyclopenta[b]furan-2-one
SMILESO=C1CC2CC=C(CO)C2(CO)O1
InChIInChI=1S/C9H12O4/c10-4-7-2-1-6-3-8(12)13-9(6,7)5-11/h2,6,10-11H,1,3-5H2
InChIKeyGVLDKQWAIAQJHH-UHFFFAOYSA-N
XLogP-0.40
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 5-0.40
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 6,6a-bis(hydroxymethyl)-3a,4-dihydro-3H-cyclopenta[b]furan-2-one?
The IUPAC name of 6,6a-bis(hydroxymethyl)-3a,4-dihydro-3H-cyclopenta[b]furan-2-one (CID 85404887) is 6,6a-bis(hydroxymethyl)-3a,4-dihydro-3H-cyclopenta[b]furan-2-one.
What is the SMILES notation for 6,6a-bis(hydroxymethyl)-3a,4-dihydro-3H-cyclopenta[b]furan-2-one?
The canonical SMILES for 6,6a-bis(hydroxymethyl)-3a,4-dihydro-3H-cyclopenta[b]furan-2-one is O=C1CC2CC=C(CO)C2(CO)O1.
What is the InChIKey of 6,6a-bis(hydroxymethyl)-3a,4-dihydro-3H-cyclopenta[b]furan-2-one?
The InChIKey is GVLDKQWAIAQJHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4/c10-4-7-2-1-6-3-8(12)13-9(6,7)5-11/h2,6,10-11H,1,3-5H2.
What are the key properties of 6,6a-bis(hydroxymethyl)-3a,4-dihydro-3H-cyclopenta[b]furan-2-one?
6,6a-bis(hydroxymethyl)-3a,4-dihydro-3H-cyclopenta[b]furan-2-one has a molecular weight of 184.19 g/mol, XLogP of -0.40, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6a-bis(hydroxymethyl)-3a,4-dihydro-3H-cyclopenta[b]furan-2-one is sourced from PubChem (CID 85404887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).