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

C26H41FO6 — CID 18600692

IUPAC(3R,3aS,4S,5S,6aR)-3-fluoro-4-[(E)-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESCCCCC(C)C(/C=C/[C@H]1[C@H]2[C@@H](C[C@@H]1OC1CCCCO1)OC(=O)[C@@H]2F)OC1CCCCO1
InChIInChI=1S/C26H41FO6/c1-3-4-9-17(2)19(31-22-10-5-7-14-29-22)13-12-18-20(32-23-11-6-8-15-30-23)16-21-24(18)25(27)26(28)33-21/h12-13,17-25H,3-11,14-16H2,1-2H3/b13-12+/t17?,18-,19?,20+,21-,22?,23?,24+,25-/m1/s1
InChIKeyIPJWCYMZACQUSQ-JHWMLNROSA-N
MW468.61 g/mol
LogP5.09
Rot. Bonds10

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

(3R,3aS,4S,5S,6aR)-3-fluoro-4-[(E)-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (PubChem CID 18600692) has the molecular formula C26H41FO6 and a molecular weight of 468.61 g/mol. Its IUPAC name is (3R,3aS,4S,5S,6aR)-3-fluoro-4-[(E)-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.

Molecular Properties

Compound Name(3R,3aS,4S,5S,6aR)-3-fluoro-4-[(E)-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
PubChem CID18600692
Molecular FormulaC26H41FO6
Molecular Weight468.61 g/mol
Exact Mass468.29
IUPAC Name(3R,3aS,4S,5S,6aR)-3-fluoro-4-[(E)-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESCCCCC(C)C(/C=C/[C@H]1[C@H]2[C@@H](C[C@@H]1OC1CCCCO1)OC(=O)[C@@H]2F)OC1CCCCO1
InChIInChI=1S/C26H41FO6/c1-3-4-9-17(2)19(31-22-10-5-7-14-29-22)13-12-18-20(32-23-11-6-8-15-30-23)16-21-24(18)25(27)26(28)33-21/h12-13,17-25H,3-11,14-16H2,1-2H3/b13-12+/t17?,18-,19?,20+,21-,22?,23?,24+,25-/m1/s1
InChIKeyIPJWCYMZACQUSQ-JHWMLNROSA-N
XLogP5.09
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.61
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3R,3aS,4S,5S,6aR)-3-fluoro-4-[(E)-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-5-(oxan-2-yloxy)-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 (3R,3aS,4S,5S,6aR)-3-fluoro-4-[(E)-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The IUPAC name of (3R,3aS,4S,5S,6aR)-3-fluoro-4-[(E)-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (CID 18600692) is (3R,3aS,4S,5S,6aR)-3-fluoro-4-[(E)-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.
What is the SMILES notation for (3R,3aS,4S,5S,6aR)-3-fluoro-4-[(E)-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The canonical SMILES for (3R,3aS,4S,5S,6aR)-3-fluoro-4-[(E)-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is CCCCC(C)C(/C=C/[C@H]1[C@H]2[C@@H](C[C@@H]1OC1CCCCO1)OC(=O)[C@@H]2F)OC1CCCCO1.
What is the InChIKey of (3R,3aS,4S,5S,6aR)-3-fluoro-4-[(E)-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The InChIKey is IPJWCYMZACQUSQ-JHWMLNROSA-N. The full InChI is InChI=1S/C26H41FO6/c1-3-4-9-17(2)19(31-22-10-5-7-14-29-22)13-12-18-20(32-23-11-6-8-15-30-23)16-21-24(18)25(27)26(28)33-21/h12-13,17-25H,3-11,14-16H2,1-2H3/b13-12+/t17?,18-,19?,20+,21-,22?,23?,24+,25-/m1/s1.
What are the key properties of (3R,3aS,4S,5S,6aR)-3-fluoro-4-[(E)-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
(3R,3aS,4S,5S,6aR)-3-fluoro-4-[(E)-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one has a molecular weight of 468.61 g/mol, XLogP of 5.09, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,4S,5S,6aR)-3-fluoro-4-[(E)-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is sourced from PubChem (CID 18600692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).