(3aR,4R,5R,6aS)-5-methyl-4-[(3R,4R)-4-methyl-3-(oxan-2-yloxy)-4-(trifluoromethyl)octyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol

C23H39F3O4 — CID 54446589

IUPAC(3aR,4R,5R,6aS)-5-methyl-4-[(3R,4R)-4-methyl-3-(oxan-2-yloxy)-4-(trifluoromethyl)octyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
SMILESCCCC[C@](C)([C@@H](CC[C@H]1[C@H]2CC(O)O[C@H]2C[C@H]1C)OC1CCCCO1)C(F)(F)F
InChIInChI=1S/C23H39F3O4/c1-4-5-11-22(3,23(24,25)26)19(30-21-8-6-7-12-28-21)10-9-16-15(2)13-18-17(16)14-20(27)29-18/h15-21,27H,4-14H2,1-3H3/t15-,16-,17-,18+,19-,20?,21?,22-/m1/s1
InChIKeyWRYGXQBDTZQRQW-UDQHFVBASA-N
MW436.56 g/mol
LogP5.82
Rot. Bonds9

About (3aR,4R,5R,6aS)-5-methyl-4-[(3R,4R)-4-methyl-3-(oxan-2-yloxy)-4-(trifluoromethyl)octyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol

(3aR,4R,5R,6aS)-5-methyl-4-[(3R,4R)-4-methyl-3-(oxan-2-yloxy)-4-(trifluoromethyl)octyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol (PubChem CID 54446589) has the molecular formula C23H39F3O4 and a molecular weight of 436.56 g/mol. Its IUPAC name is (3aR,4R,5R,6aS)-5-methyl-4-[(3R,4R)-4-methyl-3-(oxan-2-yloxy)-4-(trifluoromethyl)octyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol.

Molecular Properties

Compound Name(3aR,4R,5R,6aS)-5-methyl-4-[(3R,4R)-4-methyl-3-(oxan-2-yloxy)-4-(trifluoromethyl)octyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
PubChem CID54446589
Molecular FormulaC23H39F3O4
Molecular Weight436.56 g/mol
Exact Mass436.28
IUPAC Name(3aR,4R,5R,6aS)-5-methyl-4-[(3R,4R)-4-methyl-3-(oxan-2-yloxy)-4-(trifluoromethyl)octyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
SMILESCCCC[C@](C)([C@@H](CC[C@H]1[C@H]2CC(O)O[C@H]2C[C@H]1C)OC1CCCCO1)C(F)(F)F
InChIInChI=1S/C23H39F3O4/c1-4-5-11-22(3,23(24,25)26)19(30-21-8-6-7-12-28-21)10-9-16-15(2)13-18-17(16)14-20(27)29-18/h15-21,27H,4-14H2,1-3H3/t15-,16-,17-,18+,19-,20?,21?,22-/m1/s1
InChIKeyWRYGXQBDTZQRQW-UDQHFVBASA-N
XLogP5.82
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.56
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aR,4R,5R,6aS)-5-methyl-4-[(3R,4R)-4-methyl-3-(oxan-2-yloxy)-4-(trifluoromethyl)octyl]-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 (3aR,4R,5R,6aS)-5-methyl-4-[(3R,4R)-4-methyl-3-(oxan-2-yloxy)-4-(trifluoromethyl)octyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol?
The IUPAC name of (3aR,4R,5R,6aS)-5-methyl-4-[(3R,4R)-4-methyl-3-(oxan-2-yloxy)-4-(trifluoromethyl)octyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol (CID 54446589) is (3aR,4R,5R,6aS)-5-methyl-4-[(3R,4R)-4-methyl-3-(oxan-2-yloxy)-4-(trifluoromethyl)octyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol.
What is the SMILES notation for (3aR,4R,5R,6aS)-5-methyl-4-[(3R,4R)-4-methyl-3-(oxan-2-yloxy)-4-(trifluoromethyl)octyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol?
The canonical SMILES for (3aR,4R,5R,6aS)-5-methyl-4-[(3R,4R)-4-methyl-3-(oxan-2-yloxy)-4-(trifluoromethyl)octyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol is CCCC[C@](C)([C@@H](CC[C@H]1[C@H]2CC(O)O[C@H]2C[C@H]1C)OC1CCCCO1)C(F)(F)F.
What is the InChIKey of (3aR,4R,5R,6aS)-5-methyl-4-[(3R,4R)-4-methyl-3-(oxan-2-yloxy)-4-(trifluoromethyl)octyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol?
The InChIKey is WRYGXQBDTZQRQW-UDQHFVBASA-N. The full InChI is InChI=1S/C23H39F3O4/c1-4-5-11-22(3,23(24,25)26)19(30-21-8-6-7-12-28-21)10-9-16-15(2)13-18-17(16)14-20(27)29-18/h15-21,27H,4-14H2,1-3H3/t15-,16-,17-,18+,19-,20?,21?,22-/m1/s1.
What are the key properties of (3aR,4R,5R,6aS)-5-methyl-4-[(3R,4R)-4-methyl-3-(oxan-2-yloxy)-4-(trifluoromethyl)octyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol?
(3aR,4R,5R,6aS)-5-methyl-4-[(3R,4R)-4-methyl-3-(oxan-2-yloxy)-4-(trifluoromethyl)octyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol has a molecular weight of 436.56 g/mol, XLogP of 5.82, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,5R,6aS)-5-methyl-4-[(3R,4R)-4-methyl-3-(oxan-2-yloxy)-4-(trifluoromethyl)octyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol is sourced from PubChem (CID 54446589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).