(3R,3aS,4S,5S,6aR)-3-fluoro-4-[(E)-4-methyl-3-(oxan-2-yloxy)-4-(trifluoromethyl)oct-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol

C27H42F4O6 — CID 18600701

IUPAC(3R,3aS,4S,5S,6aR)-3-fluoro-4-[(E)-4-methyl-3-(oxan-2-yloxy)-4-(trifluoromethyl)oct-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
SMILESCCCCC(C)(C(/C=C/[C@H]1[C@H]2[C@@H](C[C@@H]1OC1CCCCO1)OC(O)[C@@H]2F)OC1CCCCO1)C(F)(F)F
InChIInChI=1S/C27H42F4O6/c1-3-4-13-26(2,27(29,30)31)20(37-22-10-6-8-15-34-22)12-11-17-18(35-21-9-5-7-14-33-21)16-19-23(17)24(28)25(32)36-19/h11-12,17-25,32H,3-10,13-16H2,1-2H3/b12-11+/t17-,18+,19-,20?,21?,22?,23+,24-,25?,26?/m1/s1
InChIKeyBDQFZCOAFUNSDR-ZSHJKCHXSA-N
MW538.62 g/mol
LogP5.82
Rot. Bonds10

About (3R,3aS,4S,5S,6aR)-3-fluoro-4-[(E)-4-methyl-3-(oxan-2-yloxy)-4-(trifluoromethyl)oct-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol

(3R,3aS,4S,5S,6aR)-3-fluoro-4-[(E)-4-methyl-3-(oxan-2-yloxy)-4-(trifluoromethyl)oct-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol (PubChem CID 18600701) has the molecular formula C27H42F4O6 and a molecular weight of 538.62 g/mol. Its IUPAC name is (3R,3aS,4S,5S,6aR)-3-fluoro-4-[(E)-4-methyl-3-(oxan-2-yloxy)-4-(trifluoromethyl)oct-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol.

Molecular Properties

Compound Name(3R,3aS,4S,5S,6aR)-3-fluoro-4-[(E)-4-methyl-3-(oxan-2-yloxy)-4-(trifluoromethyl)oct-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
PubChem CID18600701
Molecular FormulaC27H42F4O6
Molecular Weight538.62 g/mol
Exact Mass538.29
IUPAC Name(3R,3aS,4S,5S,6aR)-3-fluoro-4-[(E)-4-methyl-3-(oxan-2-yloxy)-4-(trifluoromethyl)oct-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
SMILESCCCCC(C)(C(/C=C/[C@H]1[C@H]2[C@@H](C[C@@H]1OC1CCCCO1)OC(O)[C@@H]2F)OC1CCCCO1)C(F)(F)F
InChIInChI=1S/C27H42F4O6/c1-3-4-13-26(2,27(29,30)31)20(37-22-10-6-8-15-34-22)12-11-17-18(35-21-9-5-7-14-33-21)16-19-23(17)24(28)25(32)36-19/h11-12,17-25,32H,3-10,13-16H2,1-2H3/b12-11+/t17-,18+,19-,20?,21?,22?,23+,24-,25?,26?/m1/s1
InChIKeyBDQFZCOAFUNSDR-ZSHJKCHXSA-N
XLogP5.82
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.62
LogP ≤ 55.82
H-Bond Donors ≤ 51
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)-4-(trifluoromethyl)oct-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol 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)-4-(trifluoromethyl)oct-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol?
The IUPAC name of (3R,3aS,4S,5S,6aR)-3-fluoro-4-[(E)-4-methyl-3-(oxan-2-yloxy)-4-(trifluoromethyl)oct-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol (CID 18600701) is (3R,3aS,4S,5S,6aR)-3-fluoro-4-[(E)-4-methyl-3-(oxan-2-yloxy)-4-(trifluoromethyl)oct-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol.
What is the SMILES notation for (3R,3aS,4S,5S,6aR)-3-fluoro-4-[(E)-4-methyl-3-(oxan-2-yloxy)-4-(trifluoromethyl)oct-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol?
The canonical SMILES for (3R,3aS,4S,5S,6aR)-3-fluoro-4-[(E)-4-methyl-3-(oxan-2-yloxy)-4-(trifluoromethyl)oct-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol is CCCCC(C)(C(/C=C/[C@H]1[C@H]2[C@@H](C[C@@H]1OC1CCCCO1)OC(O)[C@@H]2F)OC1CCCCO1)C(F)(F)F.
What is the InChIKey of (3R,3aS,4S,5S,6aR)-3-fluoro-4-[(E)-4-methyl-3-(oxan-2-yloxy)-4-(trifluoromethyl)oct-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol?
The InChIKey is BDQFZCOAFUNSDR-ZSHJKCHXSA-N. The full InChI is InChI=1S/C27H42F4O6/c1-3-4-13-26(2,27(29,30)31)20(37-22-10-6-8-15-34-22)12-11-17-18(35-21-9-5-7-14-33-21)16-19-23(17)24(28)25(32)36-19/h11-12,17-25,32H,3-10,13-16H2,1-2H3/b12-11+/t17-,18+,19-,20?,21?,22?,23+,24-,25?,26?/m1/s1.
What are the key properties of (3R,3aS,4S,5S,6aR)-3-fluoro-4-[(E)-4-methyl-3-(oxan-2-yloxy)-4-(trifluoromethyl)oct-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol?
(3R,3aS,4S,5S,6aR)-3-fluoro-4-[(E)-4-methyl-3-(oxan-2-yloxy)-4-(trifluoromethyl)oct-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol has a molecular weight of 538.62 g/mol, XLogP of 5.82, 10 rotatable bonds, 1 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)-4-(trifluoromethyl)oct-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol is sourced from PubChem (CID 18600701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).