(3aR,4R,6aS)-4-butyl-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one

C11H16O2 — CID 12587110

IUPAC(3aR,4R,6aS)-4-butyl-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one
SMILESCCCC[C@@H]1C=C[C@@H]2OC(=O)C[C@@H]21
InChIInChI=1S/C11H16O2/c1-2-3-4-8-5-6-10-9(8)7-11(12)13-10/h5-6,8-10H,2-4,7H2,1H3/t8-,9-,10+/m1/s1
InChIKeyZWSYHSNTTOJVDG-BBBLOLIVSA-N
MW180.25 g/mol
LogP2.29
Rot. Bonds3

About (3aR,4R,6aS)-4-butyl-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one

(3aR,4R,6aS)-4-butyl-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one (PubChem CID 12587110) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is (3aR,4R,6aS)-4-butyl-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one.

Molecular Properties

Compound Name(3aR,4R,6aS)-4-butyl-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one
PubChem CID12587110
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name(3aR,4R,6aS)-4-butyl-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one
SMILESCCCC[C@@H]1C=C[C@@H]2OC(=O)C[C@@H]21
InChIInChI=1S/C11H16O2/c1-2-3-4-8-5-6-10-9(8)7-11(12)13-10/h5-6,8-10H,2-4,7H2,1H3/t8-,9-,10+/m1/s1
InChIKeyZWSYHSNTTOJVDG-BBBLOLIVSA-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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Related Compounds

2(3H)-Benzofuranone, 3a,4,5,7a-tetrahydro-3,6-dimethyl-
CID 6427076
Wine lactone
CID 10820954
Sedanolide
CID 5018391
Cnidilide
CID 160710
(3S,3aS,6E,10E,11aS)-3,6,10-trimethyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one
CID 6475829
MKN-003a
CID 11075054
Millefin
CID 5319830
Neocnidilide
CID 3083857
Eunicea sesquiterpenoid 3
CID 11608497
Isodihydrocostunolide
CID 24893995
Dihydrocostunolide
CID 5367639
Wine lactone, (3S, 3aR, 7aR)
CID 10511262

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,6aS)-4-butyl-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one?
The IUPAC name of (3aR,4R,6aS)-4-butyl-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one (CID 12587110) is (3aR,4R,6aS)-4-butyl-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one.
What is the SMILES notation for (3aR,4R,6aS)-4-butyl-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one?
The canonical SMILES for (3aR,4R,6aS)-4-butyl-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one is CCCC[C@@H]1C=C[C@@H]2OC(=O)C[C@@H]21.
What is the InChIKey of (3aR,4R,6aS)-4-butyl-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one?
The InChIKey is ZWSYHSNTTOJVDG-BBBLOLIVSA-N. The full InChI is InChI=1S/C11H16O2/c1-2-3-4-8-5-6-10-9(8)7-11(12)13-10/h5-6,8-10H,2-4,7H2,1H3/t8-,9-,10+/m1/s1.
What are the key properties of (3aR,4R,6aS)-4-butyl-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one?
(3aR,4R,6aS)-4-butyl-3,3a,4,6a-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,4R,6aS)-4-butyl-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one is sourced from PubChem (CID 12587110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).