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

C12H20O3 — CID 59934926

IUPAC(3aR,6S,6aS)-6-hydroxy-6a-pentyl-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one
SMILESCCCCC[C@]12OC(=O)C[C@H]1CC[C@@H]2O
InChIInChI=1S/C12H20O3/c1-2-3-4-7-12-9(5-6-10(12)13)8-11(14)15-12/h9-10,13H,2-8H2,1H3/t9-,10+,12+/m1/s1
InChIKeySXEYAPYGAMLOCO-SCVCMEIPSA-N
MW212.29 g/mol
LogP2.02
Rot. Bonds4

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

(3aR,6S,6aS)-6-hydroxy-6a-pentyl-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one (PubChem CID 59934926) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is (3aR,6S,6aS)-6-hydroxy-6a-pentyl-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one.

Molecular Properties

Compound Name(3aR,6S,6aS)-6-hydroxy-6a-pentyl-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one
PubChem CID59934926
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name(3aR,6S,6aS)-6-hydroxy-6a-pentyl-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one
SMILESCCCCC[C@]12OC(=O)C[C@H]1CC[C@@H]2O
InChIInChI=1S/C12H20O3/c1-2-3-4-7-12-9(5-6-10(12)13)8-11(14)15-12/h9-10,13H,2-8H2,1H3/t9-,10+,12+/m1/s1
InChIKeySXEYAPYGAMLOCO-SCVCMEIPSA-N
XLogP2.02
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3aR,6S,6aS)-6-hydroxy-6a-pentyl-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one with MolForge

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Related Compounds

(3aS,4R,5S,6aR)-5-hydroxy-4,5-dimethyl-3a,4,6,6a-tetrahydro-3H-cyclopenta[b]furan-2-one
CID 86294723
(3aR,4R,5S,6aS)-4-(hydroxymethyl)-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 11298203
Pestalotiolactone A
CID 132496982
Myrotheciumone A
CID 139585840
Pestalotiolactone C
CID 146683066
Pestalotiolactone D
CID 146683067
5-Ethyl-5,6-dihydroxyhexahydro-2H-cyclopenta[b]furan-2-one
CID 395127
rac-(3aR,6S,6aS)-6-hydroxy-hexahydro-2H-cyclopenta[b]furan-2-one
CID 10844480
6-Hydroxyhexahydrocyclopenta[b]furan-2-one
CID 534797
(1R,3S,6R,9S)-9-methoxy-5-oxatricyclo[4.2.1.03,9]nonan-4-one
CID 11147945
(3aS,4R,6R,6aR)-3a,4-dihydroxy-3,3,6-trimethyl-4,5,6,6a-tetrahydrocyclopenta[c]furan-1-one
CID 171394281
(3aR,4S,6R,6aS)-3a,4-dihydroxy-3,3,6-trimethyl-4,5,6,6a-tetrahydrocyclopenta[c]furan-1-one
CID 171394282

Frequently Asked Questions

What is the IUPAC name of (3aR,6S,6aS)-6-hydroxy-6a-pentyl-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one?
The IUPAC name of (3aR,6S,6aS)-6-hydroxy-6a-pentyl-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one (CID 59934926) is (3aR,6S,6aS)-6-hydroxy-6a-pentyl-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one.
What is the SMILES notation for (3aR,6S,6aS)-6-hydroxy-6a-pentyl-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one?
The canonical SMILES for (3aR,6S,6aS)-6-hydroxy-6a-pentyl-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one is CCCCC[C@]12OC(=O)C[C@H]1CC[C@@H]2O.
What is the InChIKey of (3aR,6S,6aS)-6-hydroxy-6a-pentyl-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one?
The InChIKey is SXEYAPYGAMLOCO-SCVCMEIPSA-N. The full InChI is InChI=1S/C12H20O3/c1-2-3-4-7-12-9(5-6-10(12)13)8-11(14)15-12/h9-10,13H,2-8H2,1H3/t9-,10+,12+/m1/s1.
What are the key properties of (3aR,6S,6aS)-6-hydroxy-6a-pentyl-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one?
(3aR,6S,6aS)-6-hydroxy-6a-pentyl-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one has a molecular weight of 212.29 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6S,6aS)-6-hydroxy-6a-pentyl-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one is sourced from PubChem (CID 59934926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).