(3aR,6R,6aS)-6-butyl-3,3a,6,6a-tetrahydrocyclopenta[b]furan-2-one

C11H16O2 — CID 12587102

IUPAC(3aR,6R,6aS)-6-butyl-3,3a,6,6a-tetrahydrocyclopenta[b]furan-2-one
SMILESCCCC[C@@H]1C=C[C@H]2CC(=O)O[C@@H]12
InChIInChI=1S/C11H16O2/c1-2-3-4-8-5-6-9-7-10(12)13-11(8)9/h5-6,8-9,11H,2-4,7H2,1H3/t8-,9+,11+/m1/s1
InChIKeyRTXFBOOUBGNFAE-YWVKMMECSA-N
MW180.25 g/mol
LogP2.29
Rot. Bonds3

About (3aR,6R,6aS)-6-butyl-3,3a,6,6a-tetrahydrocyclopenta[b]furan-2-one

(3aR,6R,6aS)-6-butyl-3,3a,6,6a-tetrahydrocyclopenta[b]furan-2-one (PubChem CID 12587102) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is (3aR,6R,6aS)-6-butyl-3,3a,6,6a-tetrahydrocyclopenta[b]furan-2-one.

Molecular Properties

Compound Name(3aR,6R,6aS)-6-butyl-3,3a,6,6a-tetrahydrocyclopenta[b]furan-2-one
PubChem CID12587102
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name(3aR,6R,6aS)-6-butyl-3,3a,6,6a-tetrahydrocyclopenta[b]furan-2-one
SMILESCCCC[C@@H]1C=C[C@H]2CC(=O)O[C@@H]12
InChIInChI=1S/C11H16O2/c1-2-3-4-8-5-6-9-7-10(12)13-11(8)9/h5-6,8-9,11H,2-4,7H2,1H3/t8-,9+,11+/m1/s1
InChIKeyRTXFBOOUBGNFAE-YWVKMMECSA-N
XLogP2.29
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aR,6R,6aS)-6-butyl-3,3a,6,6a-tetrahydrocyclopenta[b]furan-2-one?
The IUPAC name of (3aR,6R,6aS)-6-butyl-3,3a,6,6a-tetrahydrocyclopenta[b]furan-2-one (CID 12587102) is (3aR,6R,6aS)-6-butyl-3,3a,6,6a-tetrahydrocyclopenta[b]furan-2-one.
What is the SMILES notation for (3aR,6R,6aS)-6-butyl-3,3a,6,6a-tetrahydrocyclopenta[b]furan-2-one?
The canonical SMILES for (3aR,6R,6aS)-6-butyl-3,3a,6,6a-tetrahydrocyclopenta[b]furan-2-one is CCCC[C@@H]1C=C[C@H]2CC(=O)O[C@@H]12.
What is the InChIKey of (3aR,6R,6aS)-6-butyl-3,3a,6,6a-tetrahydrocyclopenta[b]furan-2-one?
The InChIKey is RTXFBOOUBGNFAE-YWVKMMECSA-N. The full InChI is InChI=1S/C11H16O2/c1-2-3-4-8-5-6-9-7-10(12)13-11(8)9/h5-6,8-9,11H,2-4,7H2,1H3/t8-,9+,11+/m1/s1.
What are the key properties of (3aR,6R,6aS)-6-butyl-3,3a,6,6a-tetrahydrocyclopenta[b]furan-2-one?
(3aR,6R,6aS)-6-butyl-3,3a,6,6a-tetrahydrocyclopenta[b]furan-2-one has a molecular weight of 180.25 g/mol, XLogP of 2.29, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6R,6aS)-6-butyl-3,3a,6,6a-tetrahydrocyclopenta[b]furan-2-one is sourced from PubChem (CID 12587102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).