(3aS,6aS)-3,3-dimethyl-3a,4,5,6a-tetrahydrocyclopenta[c]furan-1,6-dione

C9H12O3 — CID 91057365

IUPAC(3aS,6aS)-3,3-dimethyl-3a,4,5,6a-tetrahydrocyclopenta[c]furan-1,6-dione
SMILESCC1(C)OC(=O)[C@@H]2C(=O)CC[C@@H]21
InChIInChI=1S/C9H12O3/c1-9(2)5-3-4-6(10)7(5)8(11)12-9/h5,7H,3-4H2,1-2H3/t5-,7-/m0/s1
InChIKeyBBHMCAPOWCTWQP-FSPLSTOPSA-N
MW168.19 g/mol
LogP0.92
Rot. Bonds

About (3aS,6aS)-3,3-dimethyl-3a,4,5,6a-tetrahydrocyclopenta[c]furan-1,6-dione

(3aS,6aS)-3,3-dimethyl-3a,4,5,6a-tetrahydrocyclopenta[c]furan-1,6-dione (PubChem CID 91057365) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is (3aS,6aS)-3,3-dimethyl-3a,4,5,6a-tetrahydrocyclopenta[c]furan-1,6-dione.

Molecular Properties

Compound Name(3aS,6aS)-3,3-dimethyl-3a,4,5,6a-tetrahydrocyclopenta[c]furan-1,6-dione
PubChem CID91057365
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name(3aS,6aS)-3,3-dimethyl-3a,4,5,6a-tetrahydrocyclopenta[c]furan-1,6-dione
SMILESCC1(C)OC(=O)[C@@H]2C(=O)CC[C@@H]21
InChIInChI=1S/C9H12O3/c1-9(2)5-3-4-6(10)7(5)8(11)12-9/h5,7H,3-4H2,1-2H3/t5-,7-/m0/s1
InChIKeyBBHMCAPOWCTWQP-FSPLSTOPSA-N
XLogP0.92
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3aS,6aS)-3,3-dimethyl-3a,4,5,6a-tetrahydrocyclopenta[c]furan-1,6-dione with MolForge

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Related Compounds

(3aS,6aS)-6a-methyl-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one
CID 10909649
(3aS,6R,6aR)-3,3,6-trimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-1-one
CID 11217473
(3aR,6R,6aS)-3,3,6-trimethylhexahydro-1H-cyclopenta[c]furan-1-one
CID 12723402
(+/-)-(3aR*,6aS*)-3,3-Dimethylhexahydrocyclopenta[c]furan-1-one
CID 13468751
(3aS,5S,6aS)-5-acetyl-6a-methyl-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one
CID 23631137
(3aS,6aR)-3,3-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-1-one
CID 11051878
1-methyl-3a,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3,4-dione
CID 12685826
3,3,6-trimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-1-one
CID 12723403
6a-methyl-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one
CID 10034701
(3aR,6aR)-6a-pentyl-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one
CID 18392866
6a-pentyl-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one
CID 21265056
4,6-diethyl-3,3-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-1-one
CID 21351511

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-3,3-dimethyl-3a,4,5,6a-tetrahydrocyclopenta[c]furan-1,6-dione?
The IUPAC name of (3aS,6aS)-3,3-dimethyl-3a,4,5,6a-tetrahydrocyclopenta[c]furan-1,6-dione (CID 91057365) is (3aS,6aS)-3,3-dimethyl-3a,4,5,6a-tetrahydrocyclopenta[c]furan-1,6-dione.
What is the SMILES notation for (3aS,6aS)-3,3-dimethyl-3a,4,5,6a-tetrahydrocyclopenta[c]furan-1,6-dione?
The canonical SMILES for (3aS,6aS)-3,3-dimethyl-3a,4,5,6a-tetrahydrocyclopenta[c]furan-1,6-dione is CC1(C)OC(=O)[C@@H]2C(=O)CC[C@@H]21.
What is the InChIKey of (3aS,6aS)-3,3-dimethyl-3a,4,5,6a-tetrahydrocyclopenta[c]furan-1,6-dione?
The InChIKey is BBHMCAPOWCTWQP-FSPLSTOPSA-N. The full InChI is InChI=1S/C9H12O3/c1-9(2)5-3-4-6(10)7(5)8(11)12-9/h5,7H,3-4H2,1-2H3/t5-,7-/m0/s1.
What are the key properties of (3aS,6aS)-3,3-dimethyl-3a,4,5,6a-tetrahydrocyclopenta[c]furan-1,6-dione?
(3aS,6aS)-3,3-dimethyl-3a,4,5,6a-tetrahydrocyclopenta[c]furan-1,6-dione has a molecular weight of 168.19 g/mol, XLogP of 0.92, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-3,3-dimethyl-3a,4,5,6a-tetrahydrocyclopenta[c]furan-1,6-dione is sourced from PubChem (CID 91057365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).