(3aS,6aR)-5-methoxy-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-1,3-dione

C8H10O4 — CID 58021910

IUPAC(3aS,6aR)-5-methoxy-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-1,3-dione
SMILESCOC1C[C@@H]2C(=O)OC(=O)[C@@H]2C1
InChIInChI=1S/C8H10O4/c1-11-4-2-5-6(3-4)8(10)12-7(5)9/h4-6H,2-3H2,1H3/t4?,5-,6+
InChIKeyKBJHZVDLPOFNJR-GOHHTPAQSA-N
MW170.16 g/mol
LogP0.11
Rot. Bonds1

About (3aS,6aR)-5-methoxy-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-1,3-dione

(3aS,6aR)-5-methoxy-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-1,3-dione (PubChem CID 58021910) has the molecular formula C8H10O4 and a molecular weight of 170.16 g/mol. Its IUPAC name is (3aS,6aR)-5-methoxy-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-1,3-dione.

Molecular Properties

Compound Name(3aS,6aR)-5-methoxy-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-1,3-dione
PubChem CID58021910
Molecular FormulaC8H10O4
Molecular Weight170.16 g/mol
Exact Mass170.06
IUPAC Name(3aS,6aR)-5-methoxy-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-1,3-dione
SMILESCOC1C[C@@H]2C(=O)OC(=O)[C@@H]2C1
InChIInChI=1S/C8H10O4/c1-11-4-2-5-6(3-4)8(10)12-7(5)9/h4-6H,2-3H2,1H3/t4?,5-,6+
InChIKeyKBJHZVDLPOFNJR-GOHHTPAQSA-N
XLogP0.11
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.16
LogP ≤ 50.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-5-methoxy-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-1,3-dione?
The IUPAC name of (3aS,6aR)-5-methoxy-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-1,3-dione (CID 58021910) is (3aS,6aR)-5-methoxy-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-1,3-dione.
What is the SMILES notation for (3aS,6aR)-5-methoxy-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-1,3-dione?
The canonical SMILES for (3aS,6aR)-5-methoxy-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-1,3-dione is COC1C[C@@H]2C(=O)OC(=O)[C@@H]2C1.
What is the InChIKey of (3aS,6aR)-5-methoxy-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-1,3-dione?
The InChIKey is KBJHZVDLPOFNJR-GOHHTPAQSA-N. The full InChI is InChI=1S/C8H10O4/c1-11-4-2-5-6(3-4)8(10)12-7(5)9/h4-6H,2-3H2,1H3/t4?,5-,6+.
What are the key properties of (3aS,6aR)-5-methoxy-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-1,3-dione?
(3aS,6aR)-5-methoxy-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-1,3-dione has a molecular weight of 170.16 g/mol, XLogP of 0.11, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-5-methoxy-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-1,3-dione is sourced from PubChem (CID 58021910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).