(3aR,4R,5R,6aR)-5-methyl-4-(5-oxooct-1-enyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

C16H24O3 — CID 70609397

IUPAC(3aR,4R,5R,6aR)-5-methyl-4-(5-oxooct-1-enyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESCCCC(=O)CCC=C[C@@H]1[C@H]2CC(=O)O[C@@H]2C[C@H]1C
InChIInChI=1S/C16H24O3/c1-3-6-12(17)7-4-5-8-13-11(2)9-15-14(13)10-16(18)19-15/h5,8,11,13-15H,3-4,6-7,9-10H2,1-2H3/t11-,13+,14-,15-/m1/s1
InChIKeyDUPWWLUDDNOCMW-FAAHXZRKSA-N
MW264.36 g/mol
LogP3.28
Rot. Bonds6

About (3aR,4R,5R,6aR)-5-methyl-4-(5-oxooct-1-enyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

(3aR,4R,5R,6aR)-5-methyl-4-(5-oxooct-1-enyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (PubChem CID 70609397) has the molecular formula C16H24O3 and a molecular weight of 264.36 g/mol. Its IUPAC name is (3aR,4R,5R,6aR)-5-methyl-4-(5-oxooct-1-enyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.

Molecular Properties

Compound Name(3aR,4R,5R,6aR)-5-methyl-4-(5-oxooct-1-enyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
PubChem CID70609397
Molecular FormulaC16H24O3
Molecular Weight264.36 g/mol
Exact Mass264.17
IUPAC Name(3aR,4R,5R,6aR)-5-methyl-4-(5-oxooct-1-enyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESCCCC(=O)CCC=C[C@@H]1[C@H]2CC(=O)O[C@@H]2C[C@H]1C
InChIInChI=1S/C16H24O3/c1-3-6-12(17)7-4-5-8-13-11(2)9-15-14(13)10-16(18)19-15/h5,8,11,13-15H,3-4,6-7,9-10H2,1-2H3/t11-,13+,14-,15-/m1/s1
InChIKeyDUPWWLUDDNOCMW-FAAHXZRKSA-N
XLogP3.28
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.36
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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,4R,5R,6aR)-5-methyl-4-(5-oxooct-1-enyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The IUPAC name of (3aR,4R,5R,6aR)-5-methyl-4-(5-oxooct-1-enyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (CID 70609397) is (3aR,4R,5R,6aR)-5-methyl-4-(5-oxooct-1-enyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.
What is the SMILES notation for (3aR,4R,5R,6aR)-5-methyl-4-(5-oxooct-1-enyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The canonical SMILES for (3aR,4R,5R,6aR)-5-methyl-4-(5-oxooct-1-enyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is CCCC(=O)CCC=C[C@@H]1[C@H]2CC(=O)O[C@@H]2C[C@H]1C.
What is the InChIKey of (3aR,4R,5R,6aR)-5-methyl-4-(5-oxooct-1-enyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The InChIKey is DUPWWLUDDNOCMW-FAAHXZRKSA-N. The full InChI is InChI=1S/C16H24O3/c1-3-6-12(17)7-4-5-8-13-11(2)9-15-14(13)10-16(18)19-15/h5,8,11,13-15H,3-4,6-7,9-10H2,1-2H3/t11-,13+,14-,15-/m1/s1.
What are the key properties of (3aR,4R,5R,6aR)-5-methyl-4-(5-oxooct-1-enyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
(3aR,4R,5R,6aR)-5-methyl-4-(5-oxooct-1-enyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one has a molecular weight of 264.36 g/mol, XLogP of 3.28, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,5R,6aR)-5-methyl-4-(5-oxooct-1-enyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is sourced from PubChem (CID 70609397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).