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

C21H33FO4 — CID 18600718

IUPAC(3aS,4S,6aR)-4-[(E,3R)-4-fluoro-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESCCCCC(C)(F)[C@@H](/C=C/[C@@H]1CC[C@H]2OC(=O)C[C@@H]12)OC1CCCCO1
InChIInChI=1S/C21H33FO4/c1-3-4-12-21(2,22)18(26-20-7-5-6-13-24-20)11-9-15-8-10-17-16(15)14-19(23)25-17/h9,11,15-18,20H,3-8,10,12-14H2,1-2H3/b11-9+/t15-,16-,17+,18+,20?,21?/m0/s1
InChIKeyGNGKMFBEMMUREG-DWBQIWCWSA-N
MW368.49 g/mol
LogP4.71
Rot. Bonds8

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

(3aS,4S,6aR)-4-[(E,3R)-4-fluoro-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (PubChem CID 18600718) has the molecular formula C21H33FO4 and a molecular weight of 368.49 g/mol. Its IUPAC name is (3aS,4S,6aR)-4-[(E,3R)-4-fluoro-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.

Molecular Properties

Compound Name(3aS,4S,6aR)-4-[(E,3R)-4-fluoro-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
PubChem CID18600718
Molecular FormulaC21H33FO4
Molecular Weight368.49 g/mol
Exact Mass368.24
IUPAC Name(3aS,4S,6aR)-4-[(E,3R)-4-fluoro-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESCCCCC(C)(F)[C@@H](/C=C/[C@@H]1CC[C@H]2OC(=O)C[C@@H]12)OC1CCCCO1
InChIInChI=1S/C21H33FO4/c1-3-4-12-21(2,22)18(26-20-7-5-6-13-24-20)11-9-15-8-10-17-16(15)14-19(23)25-17/h9,11,15-18,20H,3-8,10,12-14H2,1-2H3/b11-9+/t15-,16-,17+,18+,20?,21?/m0/s1
InChIKeyGNGKMFBEMMUREG-DWBQIWCWSA-N
XLogP4.71
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 ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,4S,6aR)-4-[(E,3R)-4-fluoro-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The IUPAC name of (3aS,4S,6aR)-4-[(E,3R)-4-fluoro-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (CID 18600718) is (3aS,4S,6aR)-4-[(E,3R)-4-fluoro-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.
What is the SMILES notation for (3aS,4S,6aR)-4-[(E,3R)-4-fluoro-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The canonical SMILES for (3aS,4S,6aR)-4-[(E,3R)-4-fluoro-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is CCCCC(C)(F)[C@@H](/C=C/[C@@H]1CC[C@H]2OC(=O)C[C@@H]12)OC1CCCCO1.
What is the InChIKey of (3aS,4S,6aR)-4-[(E,3R)-4-fluoro-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The InChIKey is GNGKMFBEMMUREG-DWBQIWCWSA-N. The full InChI is InChI=1S/C21H33FO4/c1-3-4-12-21(2,22)18(26-20-7-5-6-13-24-20)11-9-15-8-10-17-16(15)14-19(23)25-17/h9,11,15-18,20H,3-8,10,12-14H2,1-2H3/b11-9+/t15-,16-,17+,18+,20?,21?/m0/s1.
What are the key properties of (3aS,4S,6aR)-4-[(E,3R)-4-fluoro-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
(3aS,4S,6aR)-4-[(E,3R)-4-fluoro-4-methyl-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 4.71, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,6aR)-4-[(E,3R)-4-fluoro-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is sourced from PubChem (CID 18600718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).