(6S)-6-[(1R,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-yne-2,10-diol

C24H36F6O3 — CID 152871309

IUPAC(6S)-6-[(1R,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-yne-2,10-diol
SMILESCC(C)(O)CCC[C@@](C)(CC#CC(O)(C(F)(F)F)C(F)(F)F)[C@H]1CCC2[C@@H](O)CCC[C@@]21C
InChIInChI=1S/C24H36F6O3/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/h16-18,31-33H,5-6,8-14H2,1-4H3/t16?,17-,18+,20-,21-/m0/s1
InChIKeyTZLRNEZBERGMAT-XCZPKYGJSA-N
MW486.54 g/mol
LogP5.76
Rot. Bonds6

About (6S)-6-[(1R,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-yne-2,10-diol

(6S)-6-[(1R,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-yne-2,10-diol (PubChem CID 152871309) has the molecular formula C24H36F6O3 and a molecular weight of 486.54 g/mol. Its IUPAC name is (6S)-6-[(1R,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-yne-2,10-diol.

Molecular Properties

Compound Name(6S)-6-[(1R,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-yne-2,10-diol
PubChem CID152871309
Molecular FormulaC24H36F6O3
Molecular Weight486.54 g/mol
Exact Mass486.26
IUPAC Name(6S)-6-[(1R,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-yne-2,10-diol
SMILESCC(C)(O)CCC[C@@](C)(CC#CC(O)(C(F)(F)F)C(F)(F)F)[C@H]1CCC2[C@@H](O)CCC[C@@]21C
InChIInChI=1S/C24H36F6O3/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/h16-18,31-33H,5-6,8-14H2,1-4H3/t16?,17-,18+,20-,21-/m0/s1
InChIKeyTZLRNEZBERGMAT-XCZPKYGJSA-N
XLogP5.76
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.54
LogP ≤ 55.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-[(1R,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-yne-2,10-diol?
The IUPAC name of (6S)-6-[(1R,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-yne-2,10-diol (CID 152871309) is (6S)-6-[(1R,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-yne-2,10-diol.
What is the SMILES notation for (6S)-6-[(1R,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-yne-2,10-diol?
The canonical SMILES for (6S)-6-[(1R,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-yne-2,10-diol is CC(C)(O)CCC[C@@](C)(CC#CC(O)(C(F)(F)F)C(F)(F)F)[C@H]1CCC2[C@@H](O)CCC[C@@]21C.
What is the InChIKey of (6S)-6-[(1R,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-yne-2,10-diol?
The InChIKey is TZLRNEZBERGMAT-XCZPKYGJSA-N. The full InChI is InChI=1S/C24H36F6O3/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/h16-18,31-33H,5-6,8-14H2,1-4H3/t16?,17-,18+,20-,21-/m0/s1.
What are the key properties of (6S)-6-[(1R,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-yne-2,10-diol?
(6S)-6-[(1R,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-yne-2,10-diol has a molecular weight of 486.54 g/mol, XLogP of 5.76, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-[(1R,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-yne-2,10-diol is sourced from PubChem (CID 152871309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).