(3aS,6aR)-3,3-dimethyl-3a,6a-dihydro-1H-cyclopenta[c]furan-4-one

C9H12O2 — CID 134854498

IUPAC(3aS,6aR)-3,3-dimethyl-3a,6a-dihydro-1H-cyclopenta[c]furan-4-one
SMILESCC1(C)OC[C@@H]2C=CC(=O)[C@@H]21
InChIInChI=1S/C9H12O2/c1-9(2)8-6(5-11-9)3-4-7(8)10/h3-4,6,8H,5H2,1-2H3/t6-,8+/m0/s1
InChIKeyBBZIJLSJUMVILQ-POYBYMJQSA-N
MW152.19 g/mol
LogP1.17
Rot. Bonds

About (3aS,6aR)-3,3-dimethyl-3a,6a-dihydro-1H-cyclopenta[c]furan-4-one

(3aS,6aR)-3,3-dimethyl-3a,6a-dihydro-1H-cyclopenta[c]furan-4-one (PubChem CID 134854498) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is (3aS,6aR)-3,3-dimethyl-3a,6a-dihydro-1H-cyclopenta[c]furan-4-one.

Molecular Properties

Compound Name(3aS,6aR)-3,3-dimethyl-3a,6a-dihydro-1H-cyclopenta[c]furan-4-one
PubChem CID134854498
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Name(3aS,6aR)-3,3-dimethyl-3a,6a-dihydro-1H-cyclopenta[c]furan-4-one
SMILESCC1(C)OC[C@@H]2C=CC(=O)[C@@H]21
InChIInChI=1S/C9H12O2/c1-9(2)8-6(5-11-9)3-4-7(8)10/h3-4,6,8H,5H2,1-2H3/t6-,8+/m0/s1
InChIKeyBBZIJLSJUMVILQ-POYBYMJQSA-N
XLogP1.17
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.19
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-3,3-dimethyl-3a,6a-dihydro-1H-cyclopenta[c]furan-4-one?
The IUPAC name of (3aS,6aR)-3,3-dimethyl-3a,6a-dihydro-1H-cyclopenta[c]furan-4-one (CID 134854498) is (3aS,6aR)-3,3-dimethyl-3a,6a-dihydro-1H-cyclopenta[c]furan-4-one.
What is the SMILES notation for (3aS,6aR)-3,3-dimethyl-3a,6a-dihydro-1H-cyclopenta[c]furan-4-one?
The canonical SMILES for (3aS,6aR)-3,3-dimethyl-3a,6a-dihydro-1H-cyclopenta[c]furan-4-one is CC1(C)OC[C@@H]2C=CC(=O)[C@@H]21.
What is the InChIKey of (3aS,6aR)-3,3-dimethyl-3a,6a-dihydro-1H-cyclopenta[c]furan-4-one?
The InChIKey is BBZIJLSJUMVILQ-POYBYMJQSA-N. The full InChI is InChI=1S/C9H12O2/c1-9(2)8-6(5-11-9)3-4-7(8)10/h3-4,6,8H,5H2,1-2H3/t6-,8+/m0/s1.
What are the key properties of (3aS,6aR)-3,3-dimethyl-3a,6a-dihydro-1H-cyclopenta[c]furan-4-one?
(3aS,6aR)-3,3-dimethyl-3a,6a-dihydro-1H-cyclopenta[c]furan-4-one has a molecular weight of 152.19 g/mol, XLogP of 1.17, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-3,3-dimethyl-3a,6a-dihydro-1H-cyclopenta[c]furan-4-one is sourced from PubChem (CID 134854498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).