(3aR,6aS)-6,6a-dihydro-3aH-cyclopenta[c]furan-1,3-dione

C7H6O3 — CID 102109216

IUPAC(3aR,6aS)-6,6a-dihydro-3aH-cyclopenta[c]furan-1,3-dione
SMILESO=C1OC(=O)[C@@H]2C=CC[C@H]12
InChIInChI=1S/C7H6O3/c8-6-4-2-1-3-5(4)7(9)10-6/h1-2,4-5H,3H2/t4-,5+/m1/s1
InChIKeyMCFCOBCZISMHFO-UHNVWZDZSA-N
MW138.12 g/mol
LogP0.26
Rot. Bonds

About (3aR,6aS)-6,6a-dihydro-3aH-cyclopenta[c]furan-1,3-dione

(3aR,6aS)-6,6a-dihydro-3aH-cyclopenta[c]furan-1,3-dione (PubChem CID 102109216) has the molecular formula C7H6O3 and a molecular weight of 138.12 g/mol. Its IUPAC name is (3aR,6aS)-6,6a-dihydro-3aH-cyclopenta[c]furan-1,3-dione.

Molecular Properties

Compound Name(3aR,6aS)-6,6a-dihydro-3aH-cyclopenta[c]furan-1,3-dione
PubChem CID102109216
Molecular FormulaC7H6O3
Molecular Weight138.12 g/mol
Exact Mass138.03
IUPAC Name(3aR,6aS)-6,6a-dihydro-3aH-cyclopenta[c]furan-1,3-dione
SMILESO=C1OC(=O)[C@@H]2C=CC[C@H]12
InChIInChI=1S/C7H6O3/c8-6-4-2-1-3-5(4)7(9)10-6/h1-2,4-5H,3H2/t4-,5+/m1/s1
InChIKeyMCFCOBCZISMHFO-UHNVWZDZSA-N
XLogP0.26
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.12
LogP ≤ 50.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3aR,4R,7aS)-4-methyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione
CID 98047488
4-iodo-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione
CID 150351814
(3aS,4S,7aR)-4-methyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione
CID 11321163
4-sulfanyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione
CID 154161272
4-methyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione;5-methyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione
CID 160717620
calcium;3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione;carbonate
CID 175319564
3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione;oxepane-2,7-dione
CID 174857706
(3aR,5R,7aS)-5-methyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione
CID 98048518
4-ethyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione
CID 54179901
3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione;toluene
CID 159007944
silver;3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione;nitrate
CID 88641590
3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione;penta-1,3-diene
CID 174932626

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-6,6a-dihydro-3aH-cyclopenta[c]furan-1,3-dione?
The IUPAC name of (3aR,6aS)-6,6a-dihydro-3aH-cyclopenta[c]furan-1,3-dione (CID 102109216) is (3aR,6aS)-6,6a-dihydro-3aH-cyclopenta[c]furan-1,3-dione.
What is the SMILES notation for (3aR,6aS)-6,6a-dihydro-3aH-cyclopenta[c]furan-1,3-dione?
The canonical SMILES for (3aR,6aS)-6,6a-dihydro-3aH-cyclopenta[c]furan-1,3-dione is O=C1OC(=O)[C@@H]2C=CC[C@H]12.
What is the InChIKey of (3aR,6aS)-6,6a-dihydro-3aH-cyclopenta[c]furan-1,3-dione?
The InChIKey is MCFCOBCZISMHFO-UHNVWZDZSA-N. The full InChI is InChI=1S/C7H6O3/c8-6-4-2-1-3-5(4)7(9)10-6/h1-2,4-5H,3H2/t4-,5+/m1/s1.
What are the key properties of (3aR,6aS)-6,6a-dihydro-3aH-cyclopenta[c]furan-1,3-dione?
(3aR,6aS)-6,6a-dihydro-3aH-cyclopenta[c]furan-1,3-dione has a molecular weight of 138.12 g/mol, XLogP of 0.26, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-6,6a-dihydro-3aH-cyclopenta[c]furan-1,3-dione is sourced from PubChem (CID 102109216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).