(3aR,6aS)-4,4-dimethyl-3a,5,6,6a-tetrahydro-3H-cyclopenta[b]furan-2-one

C9H14O2 — CID 15259808

IUPAC(3aR,6aS)-4,4-dimethyl-3a,5,6,6a-tetrahydro-3H-cyclopenta[b]furan-2-one
SMILESCC1(C)CC[C@@H]2OC(=O)C[C@@H]21
InChIInChI=1S/C9H14O2/c1-9(2)4-3-7-6(9)5-8(10)11-7/h6-7H,3-5H2,1-2H3/t6-,7-/m0/s1
InChIKeyDHHSOROOFZJRBQ-BQBZGAKWSA-N
MW154.21 g/mol
LogP1.74
Rot. Bonds

About (3aR,6aS)-4,4-dimethyl-3a,5,6,6a-tetrahydro-3H-cyclopenta[b]furan-2-one

(3aR,6aS)-4,4-dimethyl-3a,5,6,6a-tetrahydro-3H-cyclopenta[b]furan-2-one (PubChem CID 15259808) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is (3aR,6aS)-4,4-dimethyl-3a,5,6,6a-tetrahydro-3H-cyclopenta[b]furan-2-one.

Molecular Properties

Compound Name(3aR,6aS)-4,4-dimethyl-3a,5,6,6a-tetrahydro-3H-cyclopenta[b]furan-2-one
PubChem CID15259808
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name(3aR,6aS)-4,4-dimethyl-3a,5,6,6a-tetrahydro-3H-cyclopenta[b]furan-2-one
SMILESCC1(C)CC[C@@H]2OC(=O)C[C@@H]21
InChIInChI=1S/C9H14O2/c1-9(2)4-3-7-6(9)5-8(10)11-7/h6-7H,3-5H2,1-2H3/t6-,7-/m0/s1
InChIKeyDHHSOROOFZJRBQ-BQBZGAKWSA-N
XLogP1.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-4,4-dimethyl-3a,5,6,6a-tetrahydro-3H-cyclopenta[b]furan-2-one?
The IUPAC name of (3aR,6aS)-4,4-dimethyl-3a,5,6,6a-tetrahydro-3H-cyclopenta[b]furan-2-one (CID 15259808) is (3aR,6aS)-4,4-dimethyl-3a,5,6,6a-tetrahydro-3H-cyclopenta[b]furan-2-one.
What is the SMILES notation for (3aR,6aS)-4,4-dimethyl-3a,5,6,6a-tetrahydro-3H-cyclopenta[b]furan-2-one?
The canonical SMILES for (3aR,6aS)-4,4-dimethyl-3a,5,6,6a-tetrahydro-3H-cyclopenta[b]furan-2-one is CC1(C)CC[C@@H]2OC(=O)C[C@@H]21.
What is the InChIKey of (3aR,6aS)-4,4-dimethyl-3a,5,6,6a-tetrahydro-3H-cyclopenta[b]furan-2-one?
The InChIKey is DHHSOROOFZJRBQ-BQBZGAKWSA-N. The full InChI is InChI=1S/C9H14O2/c1-9(2)4-3-7-6(9)5-8(10)11-7/h6-7H,3-5H2,1-2H3/t6-,7-/m0/s1.
What are the key properties of (3aR,6aS)-4,4-dimethyl-3a,5,6,6a-tetrahydro-3H-cyclopenta[b]furan-2-one?
(3aR,6aS)-4,4-dimethyl-3a,5,6,6a-tetrahydro-3H-cyclopenta[b]furan-2-one has a molecular weight of 154.21 g/mol, XLogP of 1.74, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-4,4-dimethyl-3a,5,6,6a-tetrahydro-3H-cyclopenta[b]furan-2-one is sourced from PubChem (CID 15259808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).