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

C9H12O5 — CID 15071406

IUPAC(3aS,4S,6aS)-4-hydroxy-6,6a-bis(hydroxymethyl)-3a,4-dihydro-3H-cyclopenta[b]furan-2-one
SMILESO=C1C[C@H]2[C@@H](O)C=C(CO)[C@@]2(CO)O1
InChIInChI=1S/C9H12O5/c10-3-5-1-7(12)6-2-8(13)14-9(5,6)4-11/h1,6-7,10-12H,2-4H2/t6-,7-,9+/m0/s1
InChIKeyGXMPAYJMNREZKW-ACLDMZEESA-N
MW200.19 g/mol
LogP-1.43
Rot. Bonds2

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

(3aS,4S,6aS)-4-hydroxy-6,6a-bis(hydroxymethyl)-3a,4-dihydro-3H-cyclopenta[b]furan-2-one (PubChem CID 15071406) has the molecular formula C9H12O5 and a molecular weight of 200.19 g/mol. Its IUPAC name is (3aS,4S,6aS)-4-hydroxy-6,6a-bis(hydroxymethyl)-3a,4-dihydro-3H-cyclopenta[b]furan-2-one.

Molecular Properties

Compound Name(3aS,4S,6aS)-4-hydroxy-6,6a-bis(hydroxymethyl)-3a,4-dihydro-3H-cyclopenta[b]furan-2-one
PubChem CID15071406
Molecular FormulaC9H12O5
Molecular Weight200.19 g/mol
Exact Mass200.07
IUPAC Name(3aS,4S,6aS)-4-hydroxy-6,6a-bis(hydroxymethyl)-3a,4-dihydro-3H-cyclopenta[b]furan-2-one
SMILESO=C1C[C@H]2[C@@H](O)C=C(CO)[C@@]2(CO)O1
InChIInChI=1S/C9H12O5/c10-3-5-1-7(12)6-2-8(13)14-9(5,6)4-11/h1,6-7,10-12H,2-4H2/t6-,7-,9+/m0/s1
InChIKeyGXMPAYJMNREZKW-ACLDMZEESA-N
XLogP-1.43
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.19
LogP ≤ 5-1.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 (3aS,4S,6aS)-4-hydroxy-6,6a-bis(hydroxymethyl)-3a,4-dihydro-3H-cyclopenta[b]furan-2-one?
The IUPAC name of (3aS,4S,6aS)-4-hydroxy-6,6a-bis(hydroxymethyl)-3a,4-dihydro-3H-cyclopenta[b]furan-2-one (CID 15071406) is (3aS,4S,6aS)-4-hydroxy-6,6a-bis(hydroxymethyl)-3a,4-dihydro-3H-cyclopenta[b]furan-2-one.
What is the SMILES notation for (3aS,4S,6aS)-4-hydroxy-6,6a-bis(hydroxymethyl)-3a,4-dihydro-3H-cyclopenta[b]furan-2-one?
The canonical SMILES for (3aS,4S,6aS)-4-hydroxy-6,6a-bis(hydroxymethyl)-3a,4-dihydro-3H-cyclopenta[b]furan-2-one is O=C1C[C@H]2[C@@H](O)C=C(CO)[C@@]2(CO)O1.
What is the InChIKey of (3aS,4S,6aS)-4-hydroxy-6,6a-bis(hydroxymethyl)-3a,4-dihydro-3H-cyclopenta[b]furan-2-one?
The InChIKey is GXMPAYJMNREZKW-ACLDMZEESA-N. The full InChI is InChI=1S/C9H12O5/c10-3-5-1-7(12)6-2-8(13)14-9(5,6)4-11/h1,6-7,10-12H,2-4H2/t6-,7-,9+/m0/s1.
What are the key properties of (3aS,4S,6aS)-4-hydroxy-6,6a-bis(hydroxymethyl)-3a,4-dihydro-3H-cyclopenta[b]furan-2-one?
(3aS,4S,6aS)-4-hydroxy-6,6a-bis(hydroxymethyl)-3a,4-dihydro-3H-cyclopenta[b]furan-2-one has a molecular weight of 200.19 g/mol, XLogP of -1.43, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,6aS)-4-hydroxy-6,6a-bis(hydroxymethyl)-3a,4-dihydro-3H-cyclopenta[b]furan-2-one is sourced from PubChem (CID 15071406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).