(Z,6S)-6-[(1R,3aR,4S,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-1,1,1-trifluoro-6,10-dimethyl-2-(trifluoromethyl)undec-3-ene-2,10-diol

C24H38F6O3 — CID 86629402

IUPAC(Z,6S)-6-[(1R,3aR,4S,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-1,1,1-trifluoro-6,10-dimethyl-2-(trifluoromethyl)undec-3-ene-2,10-diol
SMILESCC(C)(O)CCC[C@@](C)(C/C=C\C(O)(C(F)(F)F)C(F)(F)F)[C@H]1CC[C@H]2[C@@H](O)CCC[C@]12C
InChIInChI=1S/C24H38F6O3/c1-19(2,32)11-6-12-20(3,13-7-15-22(33,23(25,26)27)24(28,29)30)18-10-9-16-17(31)8-5-14-21(16,18)4/h7,15-18,31-33H,5-6,8-14H2,1-4H3/b15-7-/t16-,17-,18+,20-,21-/m0/s1
InChIKeyAFAAKIWRYITJSC-DYBOILRKSA-N
MW488.55 g/mol
LogP6.31
Rot. Bonds8

About (Z,6S)-6-[(1R,3aR,4S,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-1,1,1-trifluoro-6,10-dimethyl-2-(trifluoromethyl)undec-3-ene-2,10-diol

(Z,6S)-6-[(1R,3aR,4S,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-1,1,1-trifluoro-6,10-dimethyl-2-(trifluoromethyl)undec-3-ene-2,10-diol (PubChem CID 86629402) has the molecular formula C24H38F6O3 and a molecular weight of 488.55 g/mol. Its IUPAC name is (Z,6S)-6-[(1R,3aR,4S,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-1,1,1-trifluoro-6,10-dimethyl-2-(trifluoromethyl)undec-3-ene-2,10-diol.

Molecular Properties

Compound Name(Z,6S)-6-[(1R,3aR,4S,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-1,1,1-trifluoro-6,10-dimethyl-2-(trifluoromethyl)undec-3-ene-2,10-diol
PubChem CID86629402
Molecular FormulaC24H38F6O3
Molecular Weight488.55 g/mol
Exact Mass488.27
IUPAC Name(Z,6S)-6-[(1R,3aR,4S,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-1,1,1-trifluoro-6,10-dimethyl-2-(trifluoromethyl)undec-3-ene-2,10-diol
SMILESCC(C)(O)CCC[C@@](C)(C/C=C\C(O)(C(F)(F)F)C(F)(F)F)[C@H]1CC[C@H]2[C@@H](O)CCC[C@]12C
InChIInChI=1S/C24H38F6O3/c1-19(2,32)11-6-12-20(3,13-7-15-22(33,23(25,26)27)24(28,29)30)18-10-9-16-17(31)8-5-14-21(16,18)4/h7,15-18,31-33H,5-6,8-14H2,1-4H3/b15-7-/t16-,17-,18+,20-,21-/m0/s1
InChIKeyAFAAKIWRYITJSC-DYBOILRKSA-N
XLogP6.31
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.55
LogP ≤ 56.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (Z,6S)-6-[(1R,3aR,4S,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-1,1,1-trifluoro-6,10-dimethyl-2-(trifluoromethyl)undec-3-ene-2,10-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z,6S)-6-[(1R,3aR,4S,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-1,1,1-trifluoro-6,10-dimethyl-2-(trifluoromethyl)undec-3-ene-2,10-diol?
The IUPAC name of (Z,6S)-6-[(1R,3aR,4S,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-1,1,1-trifluoro-6,10-dimethyl-2-(trifluoromethyl)undec-3-ene-2,10-diol (CID 86629402) is (Z,6S)-6-[(1R,3aR,4S,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-1,1,1-trifluoro-6,10-dimethyl-2-(trifluoromethyl)undec-3-ene-2,10-diol.
What is the SMILES notation for (Z,6S)-6-[(1R,3aR,4S,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-1,1,1-trifluoro-6,10-dimethyl-2-(trifluoromethyl)undec-3-ene-2,10-diol?
The canonical SMILES for (Z,6S)-6-[(1R,3aR,4S,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-1,1,1-trifluoro-6,10-dimethyl-2-(trifluoromethyl)undec-3-ene-2,10-diol is CC(C)(O)CCC[C@@](C)(C/C=C\C(O)(C(F)(F)F)C(F)(F)F)[C@H]1CC[C@H]2[C@@H](O)CCC[C@]12C.
What is the InChIKey of (Z,6S)-6-[(1R,3aR,4S,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-1,1,1-trifluoro-6,10-dimethyl-2-(trifluoromethyl)undec-3-ene-2,10-diol?
The InChIKey is AFAAKIWRYITJSC-DYBOILRKSA-N. The full InChI is InChI=1S/C24H38F6O3/c1-19(2,32)11-6-12-20(3,13-7-15-22(33,23(25,26)27)24(28,29)30)18-10-9-16-17(31)8-5-14-21(16,18)4/h7,15-18,31-33H,5-6,8-14H2,1-4H3/b15-7-/t16-,17-,18+,20-,21-/m0/s1.
What are the key properties of (Z,6S)-6-[(1R,3aR,4S,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-1,1,1-trifluoro-6,10-dimethyl-2-(trifluoromethyl)undec-3-ene-2,10-diol?
(Z,6S)-6-[(1R,3aR,4S,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-1,1,1-trifluoro-6,10-dimethyl-2-(trifluoromethyl)undec-3-ene-2,10-diol has a molecular weight of 488.55 g/mol, XLogP of 6.31, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,6S)-6-[(1R,3aR,4S,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-1,1,1-trifluoro-6,10-dimethyl-2-(trifluoromethyl)undec-3-ene-2,10-diol is sourced from PubChem (CID 86629402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).