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

C27H41F3O6 — CID 18600711

IUPAC(3aS,4S,5S,6aR)-4-[(E,3R)-4-methyl-3-(oxan-2-yloxy)-4-(trifluoromethyl)oct-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESCCCCC(C)([C@@H](/C=C/[C@H]1[C@@H]2CC(=O)O[C@@H]2C[C@@H]1OC1CCCCO1)OC1CCCCO1)C(F)(F)F
InChIInChI=1S/C27H41F3O6/c1-3-4-13-26(2,27(28,29)30)22(36-25-10-6-8-15-33-25)12-11-18-19-16-23(31)34-21(19)17-20(18)35-24-9-5-7-14-32-24/h11-12,18-22,24-25H,3-10,13-17H2,1-2H3/b12-11+/t18-,19-,20-,21+,22+,24?,25?,26?/m0/s1
InChIKeyZRMZNQSZOVSKTM-CJMDQNIYSA-N
MW518.61 g/mol
LogP6.08
Rot. Bonds10

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

(3aS,4S,5S,6aR)-4-[(E,3R)-4-methyl-3-(oxan-2-yloxy)-4-(trifluoromethyl)oct-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (PubChem CID 18600711) has the molecular formula C27H41F3O6 and a molecular weight of 518.61 g/mol. Its IUPAC name is (3aS,4S,5S,6aR)-4-[(E,3R)-4-methyl-3-(oxan-2-yloxy)-4-(trifluoromethyl)oct-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.

Molecular Properties

Compound Name(3aS,4S,5S,6aR)-4-[(E,3R)-4-methyl-3-(oxan-2-yloxy)-4-(trifluoromethyl)oct-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
PubChem CID18600711
Molecular FormulaC27H41F3O6
Molecular Weight518.61 g/mol
Exact Mass518.29
IUPAC Name(3aS,4S,5S,6aR)-4-[(E,3R)-4-methyl-3-(oxan-2-yloxy)-4-(trifluoromethyl)oct-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESCCCCC(C)([C@@H](/C=C/[C@H]1[C@@H]2CC(=O)O[C@@H]2C[C@@H]1OC1CCCCO1)OC1CCCCO1)C(F)(F)F
InChIInChI=1S/C27H41F3O6/c1-3-4-13-26(2,27(28,29)30)22(36-25-10-6-8-15-33-25)12-11-18-19-16-23(31)34-21(19)17-20(18)35-24-9-5-7-14-32-24/h11-12,18-22,24-25H,3-10,13-17H2,1-2H3/b12-11+/t18-,19-,20-,21+,22+,24?,25?,26?/m0/s1
InChIKeyZRMZNQSZOVSKTM-CJMDQNIYSA-N
XLogP6.08
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.61
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3aS,4S,5S,6aR)-4-[(E,3R)-4-methyl-3-(oxan-2-yloxy)-4-(trifluoromethyl)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 (3aS,4S,5S,6aR)-4-[(E,3R)-4-methyl-3-(oxan-2-yloxy)-4-(trifluoromethyl)oct-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The IUPAC name of (3aS,4S,5S,6aR)-4-[(E,3R)-4-methyl-3-(oxan-2-yloxy)-4-(trifluoromethyl)oct-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (CID 18600711) is (3aS,4S,5S,6aR)-4-[(E,3R)-4-methyl-3-(oxan-2-yloxy)-4-(trifluoromethyl)oct-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.
What is the SMILES notation for (3aS,4S,5S,6aR)-4-[(E,3R)-4-methyl-3-(oxan-2-yloxy)-4-(trifluoromethyl)oct-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The canonical SMILES for (3aS,4S,5S,6aR)-4-[(E,3R)-4-methyl-3-(oxan-2-yloxy)-4-(trifluoromethyl)oct-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is CCCCC(C)([C@@H](/C=C/[C@H]1[C@@H]2CC(=O)O[C@@H]2C[C@@H]1OC1CCCCO1)OC1CCCCO1)C(F)(F)F.
What is the InChIKey of (3aS,4S,5S,6aR)-4-[(E,3R)-4-methyl-3-(oxan-2-yloxy)-4-(trifluoromethyl)oct-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The InChIKey is ZRMZNQSZOVSKTM-CJMDQNIYSA-N. The full InChI is InChI=1S/C27H41F3O6/c1-3-4-13-26(2,27(28,29)30)22(36-25-10-6-8-15-33-25)12-11-18-19-16-23(31)34-21(19)17-20(18)35-24-9-5-7-14-32-24/h11-12,18-22,24-25H,3-10,13-17H2,1-2H3/b12-11+/t18-,19-,20-,21+,22+,24?,25?,26?/m0/s1.
What are the key properties of (3aS,4S,5S,6aR)-4-[(E,3R)-4-methyl-3-(oxan-2-yloxy)-4-(trifluoromethyl)oct-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
(3aS,4S,5S,6aR)-4-[(E,3R)-4-methyl-3-(oxan-2-yloxy)-4-(trifluoromethyl)oct-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one has a molecular weight of 518.61 g/mol, XLogP of 6.08, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,5S,6aR)-4-[(E,3R)-4-methyl-3-(oxan-2-yloxy)-4-(trifluoromethyl)oct-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is sourced from PubChem (CID 18600711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).