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

C10H14O5 — CID 102153620

IUPAC(3aS,4R,6aS)-6,6a-bis(hydroxymethyl)-4-methoxy-3a,4-dihydro-3H-cyclopenta[b]furan-2-one
SMILESCO[C@@H]1C=C(CO)[C@@]2(CO)OC(=O)C[C@@H]12
InChIInChI=1S/C10H14O5/c1-14-8-2-6(4-11)10(5-12)7(8)3-9(13)15-10/h2,7-8,11-12H,3-5H2,1H3/t7-,8+,10+/m0/s1
InChIKeyUWKMXHXTUOGMMZ-QXFUBDJGSA-N
MW214.22 g/mol
LogP-0.77
Rot. Bonds3

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

(3aS,4R,6aS)-6,6a-bis(hydroxymethyl)-4-methoxy-3a,4-dihydro-3H-cyclopenta[b]furan-2-one (PubChem CID 102153620) has the molecular formula C10H14O5 and a molecular weight of 214.22 g/mol. Its IUPAC name is (3aS,4R,6aS)-6,6a-bis(hydroxymethyl)-4-methoxy-3a,4-dihydro-3H-cyclopenta[b]furan-2-one.

Molecular Properties

Compound Name(3aS,4R,6aS)-6,6a-bis(hydroxymethyl)-4-methoxy-3a,4-dihydro-3H-cyclopenta[b]furan-2-one
PubChem CID102153620
Molecular FormulaC10H14O5
Molecular Weight214.22 g/mol
Exact Mass214.08
IUPAC Name(3aS,4R,6aS)-6,6a-bis(hydroxymethyl)-4-methoxy-3a,4-dihydro-3H-cyclopenta[b]furan-2-one
SMILESCO[C@@H]1C=C(CO)[C@@]2(CO)OC(=O)C[C@@H]12
InChIInChI=1S/C10H14O5/c1-14-8-2-6(4-11)10(5-12)7(8)3-9(13)15-10/h2,7-8,11-12H,3-5H2,1H3/t7-,8+,10+/m0/s1
InChIKeyUWKMXHXTUOGMMZ-QXFUBDJGSA-N
XLogP-0.77
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 5-0.77
H-Bond Donors ≤ 52
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,4R,6aS)-6,6a-bis(hydroxymethyl)-4-methoxy-3a,4-dihydro-3H-cyclopenta[b]furan-2-one?
The IUPAC name of (3aS,4R,6aS)-6,6a-bis(hydroxymethyl)-4-methoxy-3a,4-dihydro-3H-cyclopenta[b]furan-2-one (CID 102153620) is (3aS,4R,6aS)-6,6a-bis(hydroxymethyl)-4-methoxy-3a,4-dihydro-3H-cyclopenta[b]furan-2-one.
What is the SMILES notation for (3aS,4R,6aS)-6,6a-bis(hydroxymethyl)-4-methoxy-3a,4-dihydro-3H-cyclopenta[b]furan-2-one?
The canonical SMILES for (3aS,4R,6aS)-6,6a-bis(hydroxymethyl)-4-methoxy-3a,4-dihydro-3H-cyclopenta[b]furan-2-one is CO[C@@H]1C=C(CO)[C@@]2(CO)OC(=O)C[C@@H]12.
What is the InChIKey of (3aS,4R,6aS)-6,6a-bis(hydroxymethyl)-4-methoxy-3a,4-dihydro-3H-cyclopenta[b]furan-2-one?
The InChIKey is UWKMXHXTUOGMMZ-QXFUBDJGSA-N. The full InChI is InChI=1S/C10H14O5/c1-14-8-2-6(4-11)10(5-12)7(8)3-9(13)15-10/h2,7-8,11-12H,3-5H2,1H3/t7-,8+,10+/m0/s1.
What are the key properties of (3aS,4R,6aS)-6,6a-bis(hydroxymethyl)-4-methoxy-3a,4-dihydro-3H-cyclopenta[b]furan-2-one?
(3aS,4R,6aS)-6,6a-bis(hydroxymethyl)-4-methoxy-3a,4-dihydro-3H-cyclopenta[b]furan-2-one has a molecular weight of 214.22 g/mol, XLogP of -0.77, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,6aS)-6,6a-bis(hydroxymethyl)-4-methoxy-3a,4-dihydro-3H-cyclopenta[b]furan-2-one is sourced from PubChem (CID 102153620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).