(3aR,4S,5R,6aS)-4-butyl-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

C12H20O2 — CID 59146605

IUPAC(3aR,4S,5R,6aS)-4-butyl-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESCCCC[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1C
InChIInChI=1S/C12H20O2/c1-3-4-5-9-8(2)6-11-10(9)7-12(13)14-11/h8-11H,3-7H2,1-2H3/t8-,9+,10-,11+/m1/s1
InChIKeyCCPVPRLYPJSLFH-YTWAJWBKSA-N
MW196.29 g/mol
LogP2.76
Rot. Bonds3

About (3aR,4S,5R,6aS)-4-butyl-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

(3aR,4S,5R,6aS)-4-butyl-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (PubChem CID 59146605) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is (3aR,4S,5R,6aS)-4-butyl-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.

Molecular Properties

Compound Name(3aR,4S,5R,6aS)-4-butyl-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
PubChem CID59146605
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name(3aR,4S,5R,6aS)-4-butyl-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESCCCC[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1C
InChIInChI=1S/C12H20O2/c1-3-4-5-9-8(2)6-11-10(9)7-12(13)14-11/h8-11H,3-7H2,1-2H3/t8-,9+,10-,11+/m1/s1
InChIKeyCCPVPRLYPJSLFH-YTWAJWBKSA-N
XLogP2.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3aR,4S,5R,6aS)-4-butyl-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4S)-4-(3-hydroxy-5-phenylpentyl)-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 58058322
(3aR,5R,6aS)-5-methyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-carbaldehyde
CID 89135195
(4S)-5-methyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-carbaldehyde
CID 58058312
(3aR,4R,5S)-5-hydroxy-4-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 59071377
4-(hydroxymethyl)-5-pentoxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 67854771
(2R,3aR,6aR)-2-butyl-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one
CID 10932103
2-[(3aR)-5-hydroxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]acetic acid
CID 163470983
(3aS,4R,5S,6aS)-5-hydroxy-4-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 98113714
(3aS,4R,5S,6aR)-5-hydroxy-4-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 11084331
(4R,5S)-5-hydroxy-4-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 12940653
(3aR,4R,5R,6aS)-4-[(E,3R,4R)-4-fluoro-3-hydroxyoct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 70580665
(3aR,4R,5R,6aR)-5-methyl-4-(5-oxooct-1-enyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 70609397

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,5R,6aS)-4-butyl-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The IUPAC name of (3aR,4S,5R,6aS)-4-butyl-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (CID 59146605) is (3aR,4S,5R,6aS)-4-butyl-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.
What is the SMILES notation for (3aR,4S,5R,6aS)-4-butyl-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The canonical SMILES for (3aR,4S,5R,6aS)-4-butyl-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is CCCC[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1C.
What is the InChIKey of (3aR,4S,5R,6aS)-4-butyl-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The InChIKey is CCPVPRLYPJSLFH-YTWAJWBKSA-N. The full InChI is InChI=1S/C12H20O2/c1-3-4-5-9-8(2)6-11-10(9)7-12(13)14-11/h8-11H,3-7H2,1-2H3/t8-,9+,10-,11+/m1/s1.
What are the key properties of (3aR,4S,5R,6aS)-4-butyl-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
(3aR,4S,5R,6aS)-4-butyl-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one has a molecular weight of 196.29 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,5R,6aS)-4-butyl-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is sourced from PubChem (CID 59146605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).