(3S,3aS,4S,5S,6aR)-3-fluoro-5-methyl-4-[(E)-3-(oxan-2-yloxy)oct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

C21H33FO4 — CID 18600721

IUPAC(3S,3aS,4S,5S,6aR)-3-fluoro-5-methyl-4-[(E)-3-(oxan-2-yloxy)oct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESCCCCCC(/C=C/[C@H]1[C@@H]2[C@H](F)C(=O)O[C@@H]2C[C@@H]1C)OC1CCCCO1
InChIInChI=1S/C21H33FO4/c1-3-4-5-8-15(25-18-9-6-7-12-24-18)10-11-16-14(2)13-17-19(16)20(22)21(23)26-17/h10-11,14-20H,3-9,12-13H2,1-2H3/b11-10+/t14-,15?,16+,17+,18?,19-,20-/m0/s1
InChIKeyBQYRYSGPVQCUOK-MULIUACASA-N
MW368.49 g/mol
LogP4.57
Rot. Bonds8

About (3S,3aS,4S,5S,6aR)-3-fluoro-5-methyl-4-[(E)-3-(oxan-2-yloxy)oct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

(3S,3aS,4S,5S,6aR)-3-fluoro-5-methyl-4-[(E)-3-(oxan-2-yloxy)oct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (PubChem CID 18600721) has the molecular formula C21H33FO4 and a molecular weight of 368.49 g/mol. Its IUPAC name is (3S,3aS,4S,5S,6aR)-3-fluoro-5-methyl-4-[(E)-3-(oxan-2-yloxy)oct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.

Molecular Properties

Compound Name(3S,3aS,4S,5S,6aR)-3-fluoro-5-methyl-4-[(E)-3-(oxan-2-yloxy)oct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
PubChem CID18600721
Molecular FormulaC21H33FO4
Molecular Weight368.49 g/mol
Exact Mass368.24
IUPAC Name(3S,3aS,4S,5S,6aR)-3-fluoro-5-methyl-4-[(E)-3-(oxan-2-yloxy)oct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESCCCCCC(/C=C/[C@H]1[C@@H]2[C@H](F)C(=O)O[C@@H]2C[C@@H]1C)OC1CCCCO1
InChIInChI=1S/C21H33FO4/c1-3-4-5-8-15(25-18-9-6-7-12-24-18)10-11-16-14(2)13-17-19(16)20(22)21(23)26-17/h10-11,14-20H,3-9,12-13H2,1-2H3/b11-10+/t14-,15?,16+,17+,18?,19-,20-/m0/s1
InChIKeyBQYRYSGPVQCUOK-MULIUACASA-N
XLogP4.57
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.49
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,3aS,4S,5S,6aR)-3-fluoro-5-methyl-4-[(E)-3-(oxan-2-yloxy)oct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The IUPAC name of (3S,3aS,4S,5S,6aR)-3-fluoro-5-methyl-4-[(E)-3-(oxan-2-yloxy)oct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (CID 18600721) is (3S,3aS,4S,5S,6aR)-3-fluoro-5-methyl-4-[(E)-3-(oxan-2-yloxy)oct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.
What is the SMILES notation for (3S,3aS,4S,5S,6aR)-3-fluoro-5-methyl-4-[(E)-3-(oxan-2-yloxy)oct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The canonical SMILES for (3S,3aS,4S,5S,6aR)-3-fluoro-5-methyl-4-[(E)-3-(oxan-2-yloxy)oct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is CCCCCC(/C=C/[C@H]1[C@@H]2[C@H](F)C(=O)O[C@@H]2C[C@@H]1C)OC1CCCCO1.
What is the InChIKey of (3S,3aS,4S,5S,6aR)-3-fluoro-5-methyl-4-[(E)-3-(oxan-2-yloxy)oct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The InChIKey is BQYRYSGPVQCUOK-MULIUACASA-N. The full InChI is InChI=1S/C21H33FO4/c1-3-4-5-8-15(25-18-9-6-7-12-24-18)10-11-16-14(2)13-17-19(16)20(22)21(23)26-17/h10-11,14-20H,3-9,12-13H2,1-2H3/b11-10+/t14-,15?,16+,17+,18?,19-,20-/m0/s1.
What are the key properties of (3S,3aS,4S,5S,6aR)-3-fluoro-5-methyl-4-[(E)-3-(oxan-2-yloxy)oct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
(3S,3aS,4S,5S,6aR)-3-fluoro-5-methyl-4-[(E)-3-(oxan-2-yloxy)oct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one has a molecular weight of 368.49 g/mol, XLogP of 4.57, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,4S,5S,6aR)-3-fluoro-5-methyl-4-[(E)-3-(oxan-2-yloxy)oct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is sourced from PubChem (CID 18600721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).