(3aR,4S,6aS)-4-[(Z)-pent-2-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

C12H18O2 — CID 101413654

IUPAC(3aR,4S,6aS)-4-[(Z)-pent-2-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESCC/C=C\C[C@@H]1CC[C@@H]2OC(=O)C[C@H]12
InChIInChI=1S/C12H18O2/c1-2-3-4-5-9-6-7-11-10(9)8-12(13)14-11/h3-4,9-11H,2,5-8H2,1H3/b4-3-/t9-,10-,11+/m1/s1
InChIKeyDCQZMWBXPSZSHE-JCGVECSVSA-N
MW194.27 g/mol
LogP2.68
Rot. Bonds3

About (3aR,4S,6aS)-4-[(Z)-pent-2-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

(3aR,4S,6aS)-4-[(Z)-pent-2-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (PubChem CID 101413654) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is (3aR,4S,6aS)-4-[(Z)-pent-2-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.

Molecular Properties

Compound Name(3aR,4S,6aS)-4-[(Z)-pent-2-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
PubChem CID101413654
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name(3aR,4S,6aS)-4-[(Z)-pent-2-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESCC/C=C\C[C@@H]1CC[C@@H]2OC(=O)C[C@H]12
InChIInChI=1S/C12H18O2/c1-2-3-4-5-9-6-7-11-10(9)8-12(13)14-11/h3-4,9-11H,2,5-8H2,1H3/b4-3-/t9-,10-,11+/m1/s1
InChIKeyDCQZMWBXPSZSHE-JCGVECSVSA-N
XLogP2.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3aR,4S,6aS)-4-[(Z)-pent-2-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one with MolForge

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Related Compounds

(3S,3aR,6aS)-3-(4-Methyl-2-oxo-pent-3-enyl)-hexahydro-cyclopenta[b]furan-2-one
CID 44331389
(3R,3aR,6aS)-3-Allyl-hexahydro-cyclopenta[b]furan-2-one
CID 10820951
(3S,3aR,6aS)-3-Allyl-hexahydro-cyclopenta[b]furan-2-one
CID 15449321
(3S,6aS)-3-(4-Methyl-2-oxo-pent-3-enyl)-hexahydro-cyclopenta[b]furan-2-one
CID 44331436
(3aR,4R,6aS)-4-[(E,5R)-4,4-difluoro-5,7-dimethyl-3-oxooct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 22884805
(3aR,4R,5R,6aS)-4-[(4R)-4-fluoro-4-methyl-3-oxooct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 56989539
5-[(2R,3aR,4S,5R,6aS)-4-[(3R,4R)-4-fluoro-3-methyloct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentaneperoxoic acid
CID 57158255
5-[(2S,3aR,4S,5R,6aS)-4-[(3R,4R)-4-fluoro-3-methyloct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentaneperoxoic acid
CID 57192684
5-[(2R,3aR,4S,5R,6aS)-4-[(4R)-4-fluorooct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-3-methylpentaneperoxoic acid
CID 57232201
(3aR,4R,5R,6aS)-4-[(4R)-4-fluoro-3-oxooct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 57297923
(3aR,4R,5R,6aS)-4-[(4S)-4-fluoro-3-oxooct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 57320879
(3aR,4R,6aS)-4-[(E)-5,5-difluoro-2-methyl-6-oxonon-7-en-4-yl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 67577210

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,6aS)-4-[(Z)-pent-2-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The IUPAC name of (3aR,4S,6aS)-4-[(Z)-pent-2-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (CID 101413654) is (3aR,4S,6aS)-4-[(Z)-pent-2-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.
What is the SMILES notation for (3aR,4S,6aS)-4-[(Z)-pent-2-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The canonical SMILES for (3aR,4S,6aS)-4-[(Z)-pent-2-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is CC/C=C\C[C@@H]1CC[C@@H]2OC(=O)C[C@H]12.
What is the InChIKey of (3aR,4S,6aS)-4-[(Z)-pent-2-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The InChIKey is DCQZMWBXPSZSHE-JCGVECSVSA-N. The full InChI is InChI=1S/C12H18O2/c1-2-3-4-5-9-6-7-11-10(9)8-12(13)14-11/h3-4,9-11H,2,5-8H2,1H3/b4-3-/t9-,10-,11+/m1/s1.
What are the key properties of (3aR,4S,6aS)-4-[(Z)-pent-2-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
(3aR,4S,6aS)-4-[(Z)-pent-2-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one has a molecular weight of 194.27 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,6aS)-4-[(Z)-pent-2-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is sourced from PubChem (CID 101413654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).