(3aS,6aR)-3,3-dimethyl-3a,4,5,6a-tetrahydro-1H-cyclopenta[c]furan-6-one

C9H14O2 — CID 71402225

IUPAC(3aS,6aR)-3,3-dimethyl-3a,4,5,6a-tetrahydro-1H-cyclopenta[c]furan-6-one
SMILESCC1(C)OC[C@@H]2C(=O)CC[C@@H]21
InChIInChI=1S/C9H14O2/c1-9(2)7-3-4-8(10)6(7)5-11-9/h6-7H,3-5H2,1-2H3/t6-,7-/m0/s1
InChIKeyLANUXSZTHAVTPL-BQBZGAKWSA-N
MW154.21 g/mol
LogP1.39
Rot. Bonds

About (3aS,6aR)-3,3-dimethyl-3a,4,5,6a-tetrahydro-1H-cyclopenta[c]furan-6-one

(3aS,6aR)-3,3-dimethyl-3a,4,5,6a-tetrahydro-1H-cyclopenta[c]furan-6-one (PubChem CID 71402225) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is (3aS,6aR)-3,3-dimethyl-3a,4,5,6a-tetrahydro-1H-cyclopenta[c]furan-6-one.

Molecular Properties

Compound Name(3aS,6aR)-3,3-dimethyl-3a,4,5,6a-tetrahydro-1H-cyclopenta[c]furan-6-one
PubChem CID71402225
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name(3aS,6aR)-3,3-dimethyl-3a,4,5,6a-tetrahydro-1H-cyclopenta[c]furan-6-one
SMILESCC1(C)OC[C@@H]2C(=O)CC[C@@H]21
InChIInChI=1S/C9H14O2/c1-9(2)7-3-4-8(10)6(7)5-11-9/h6-7H,3-5H2,1-2H3/t6-,7-/m0/s1
InChIKeyLANUXSZTHAVTPL-BQBZGAKWSA-N
XLogP1.39
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 ≤ 51.39
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,4,5,6a-tetrahydro-1H-cyclopenta[c]furan-6-one?
The IUPAC name of (3aS,6aR)-3,3-dimethyl-3a,4,5,6a-tetrahydro-1H-cyclopenta[c]furan-6-one (CID 71402225) is (3aS,6aR)-3,3-dimethyl-3a,4,5,6a-tetrahydro-1H-cyclopenta[c]furan-6-one.
What is the SMILES notation for (3aS,6aR)-3,3-dimethyl-3a,4,5,6a-tetrahydro-1H-cyclopenta[c]furan-6-one?
The canonical SMILES for (3aS,6aR)-3,3-dimethyl-3a,4,5,6a-tetrahydro-1H-cyclopenta[c]furan-6-one is CC1(C)OC[C@@H]2C(=O)CC[C@@H]21.
What is the InChIKey of (3aS,6aR)-3,3-dimethyl-3a,4,5,6a-tetrahydro-1H-cyclopenta[c]furan-6-one?
The InChIKey is LANUXSZTHAVTPL-BQBZGAKWSA-N. The full InChI is InChI=1S/C9H14O2/c1-9(2)7-3-4-8(10)6(7)5-11-9/h6-7H,3-5H2,1-2H3/t6-,7-/m0/s1.
What are the key properties of (3aS,6aR)-3,3-dimethyl-3a,4,5,6a-tetrahydro-1H-cyclopenta[c]furan-6-one?
(3aS,6aR)-3,3-dimethyl-3a,4,5,6a-tetrahydro-1H-cyclopenta[c]furan-6-one has a molecular weight of 154.21 g/mol, XLogP of 1.39, 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,4,5,6a-tetrahydro-1H-cyclopenta[c]furan-6-one is sourced from PubChem (CID 71402225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).