(6R)-6-[(1R,3S)-3-[(E)-3-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexylidene]prop-1-enyl]-1,2,2-trimethylcyclopentyl]-1,1,1-trifluoro-2-(trifluoromethyl)hept-3-yn-2-ol

C37H62F6O3Si2 — CID 58896126

IUPAC(6R)-6-[(1R,3S)-3-[(E)-3-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexylidene]prop-1-enyl]-1,2,2-trimethylcyclopentyl]-1,1,1-trifluoro-2-(trifluoromethyl)hept-3-yn-2-ol
SMILESC[C@H](CC#CC(O)(C(F)(F)F)C(F)(F)F)[C@@]1(C)CC[C@@H](/C=C/C=C2C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H](O[Si](C)(C)C(C)(C)C)C2)C1(C)C
InChIInChI=1S/C37H62F6O3Si2/c1-26(17-16-21-35(44,36(38,39)40)37(41,42)43)34(10)22-20-28(33(34,8)9)19-15-18-27-23-29(45-47(11,12)31(2,3)4)25-30(24-27)46-48(13,14)32(5,6)7/h15,18-19,26,28-30,44H,17,20,22-25H2,1-14H3/b19-15+/t26-,28-,29-,30-,34-/m1/s1
InChIKeyFIDDVHHANFJDNN-ZUAQYIKJSA-N
MW725.06 g/mol
LogP11.76
Rot. Bonds8

About (6R)-6-[(1R,3S)-3-[(E)-3-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexylidene]prop-1-enyl]-1,2,2-trimethylcyclopentyl]-1,1,1-trifluoro-2-(trifluoromethyl)hept-3-yn-2-ol

(6R)-6-[(1R,3S)-3-[(E)-3-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexylidene]prop-1-enyl]-1,2,2-trimethylcyclopentyl]-1,1,1-trifluoro-2-(trifluoromethyl)hept-3-yn-2-ol (PubChem CID 58896126) has the molecular formula C37H62F6O3Si2 and a molecular weight of 725.06 g/mol. Its IUPAC name is (6R)-6-[(1R,3S)-3-[(E)-3-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexylidene]prop-1-enyl]-1,2,2-trimethylcyclopentyl]-1,1,1-trifluoro-2-(trifluoromethyl)hept-3-yn-2-ol.

Molecular Properties

Compound Name(6R)-6-[(1R,3S)-3-[(E)-3-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexylidene]prop-1-enyl]-1,2,2-trimethylcyclopentyl]-1,1,1-trifluoro-2-(trifluoromethyl)hept-3-yn-2-ol
PubChem CID58896126
Molecular FormulaC37H62F6O3Si2
Molecular Weight725.06 g/mol
Exact Mass724.41
IUPAC Name(6R)-6-[(1R,3S)-3-[(E)-3-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexylidene]prop-1-enyl]-1,2,2-trimethylcyclopentyl]-1,1,1-trifluoro-2-(trifluoromethyl)hept-3-yn-2-ol
SMILESC[C@H](CC#CC(O)(C(F)(F)F)C(F)(F)F)[C@@]1(C)CC[C@@H](/C=C/C=C2C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H](O[Si](C)(C)C(C)(C)C)C2)C1(C)C
InChIInChI=1S/C37H62F6O3Si2/c1-26(17-16-21-35(44,36(38,39)40)37(41,42)43)34(10)22-20-28(33(34,8)9)19-15-18-27-23-29(45-47(11,12)31(2,3)4)25-30(24-27)46-48(13,14)32(5,6)7/h15,18-19,26,28-30,44H,17,20,22-25H2,1-14H3/b19-15+/t26-,28-,29-,30-,34-/m1/s1
InChIKeyFIDDVHHANFJDNN-ZUAQYIKJSA-N
XLogP11.76
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.06
LogP ≤ 511.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (6R)-6-[(1R,3S)-3-[(E)-3-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexylidene]prop-1-enyl]-1,2,2-trimethylcyclopentyl]-1,1,1-trifluoro-2-(trifluoromethyl)hept-3-yn-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6R)-6-[(1R,3S)-3-[(E)-3-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexylidene]prop-1-enyl]-1,2,2-trimethylcyclopentyl]-1,1,1-trifluoro-2-(trifluoromethyl)hept-3-yn-2-ol?
The IUPAC name of (6R)-6-[(1R,3S)-3-[(E)-3-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexylidene]prop-1-enyl]-1,2,2-trimethylcyclopentyl]-1,1,1-trifluoro-2-(trifluoromethyl)hept-3-yn-2-ol (CID 58896126) is (6R)-6-[(1R,3S)-3-[(E)-3-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexylidene]prop-1-enyl]-1,2,2-trimethylcyclopentyl]-1,1,1-trifluoro-2-(trifluoromethyl)hept-3-yn-2-ol.
What is the SMILES notation for (6R)-6-[(1R,3S)-3-[(E)-3-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexylidene]prop-1-enyl]-1,2,2-trimethylcyclopentyl]-1,1,1-trifluoro-2-(trifluoromethyl)hept-3-yn-2-ol?
The canonical SMILES for (6R)-6-[(1R,3S)-3-[(E)-3-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexylidene]prop-1-enyl]-1,2,2-trimethylcyclopentyl]-1,1,1-trifluoro-2-(trifluoromethyl)hept-3-yn-2-ol is C[C@H](CC#CC(O)(C(F)(F)F)C(F)(F)F)[C@@]1(C)CC[C@@H](/C=C/C=C2C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H](O[Si](C)(C)C(C)(C)C)C2)C1(C)C.
What is the InChIKey of (6R)-6-[(1R,3S)-3-[(E)-3-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexylidene]prop-1-enyl]-1,2,2-trimethylcyclopentyl]-1,1,1-trifluoro-2-(trifluoromethyl)hept-3-yn-2-ol?
The InChIKey is FIDDVHHANFJDNN-ZUAQYIKJSA-N. The full InChI is InChI=1S/C37H62F6O3Si2/c1-26(17-16-21-35(44,36(38,39)40)37(41,42)43)34(10)22-20-28(33(34,8)9)19-15-18-27-23-29(45-47(11,12)31(2,3)4)25-30(24-27)46-48(13,14)32(5,6)7/h15,18-19,26,28-30,44H,17,20,22-25H2,1-14H3/b19-15+/t26-,28-,29-,30-,34-/m1/s1.
What are the key properties of (6R)-6-[(1R,3S)-3-[(E)-3-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexylidene]prop-1-enyl]-1,2,2-trimethylcyclopentyl]-1,1,1-trifluoro-2-(trifluoromethyl)hept-3-yn-2-ol?
(6R)-6-[(1R,3S)-3-[(E)-3-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexylidene]prop-1-enyl]-1,2,2-trimethylcyclopentyl]-1,1,1-trifluoro-2-(trifluoromethyl)hept-3-yn-2-ol has a molecular weight of 725.06 g/mol, XLogP of 11.76, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-[(1R,3S)-3-[(E)-3-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexylidene]prop-1-enyl]-1,2,2-trimethylcyclopentyl]-1,1,1-trifluoro-2-(trifluoromethyl)hept-3-yn-2-ol is sourced from PubChem (CID 58896126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).