(6R)-6-[(1R,7aR)-4-[2-[3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1,1,1-trifluoro-2-(trifluoromethyl)heptan-2-ol

C39H66F6O3Si2 — CID 54558456

IUPAC(6R)-6-[(1R,7aR)-4-[2-[3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1,1,1-trifluoro-2-(trifluoromethyl)heptan-2-ol
SMILESC=C1C(=CC=C2CCC[C@@]3(C)C2CC[C@@H]3[C@H](C)CCCC(O)(C(F)(F)F)C(F)(F)F)CC(O[Si](C)(C)C(C)(C)C)CC1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C39H66F6O3Si2/c1-26(16-14-23-37(46,38(40,41)42)39(43,44)45)31-20-21-32-28(17-15-22-36(31,32)9)18-19-29-24-30(47-49(10,11)34(3,4)5)25-33(27(29)2)48-50(12,13)35(6,7)8/h18-19,26,30-33,46H,2,14-17,20-25H2,1,3-13H3/t26-,30?,31-,32?,33?,36-/m1/s1
InChIKeyZOVRIYNKCOGELY-ZDJQUVOMSA-N
MW753.11 g/mol
LogP12.85
Rot. Bonds10

About (6R)-6-[(1R,7aR)-4-[2-[3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1,1,1-trifluoro-2-(trifluoromethyl)heptan-2-ol

(6R)-6-[(1R,7aR)-4-[2-[3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1,1,1-trifluoro-2-(trifluoromethyl)heptan-2-ol (PubChem CID 54558456) has the molecular formula C39H66F6O3Si2 and a molecular weight of 753.11 g/mol. Its IUPAC name is (6R)-6-[(1R,7aR)-4-[2-[3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1,1,1-trifluoro-2-(trifluoromethyl)heptan-2-ol.

Molecular Properties

Compound Name(6R)-6-[(1R,7aR)-4-[2-[3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1,1,1-trifluoro-2-(trifluoromethyl)heptan-2-ol
PubChem CID54558456
Molecular FormulaC39H66F6O3Si2
Molecular Weight753.11 g/mol
Exact Mass752.45
IUPAC Name(6R)-6-[(1R,7aR)-4-[2-[3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1,1,1-trifluoro-2-(trifluoromethyl)heptan-2-ol
SMILESC=C1C(=CC=C2CCC[C@@]3(C)C2CC[C@@H]3[C@H](C)CCCC(O)(C(F)(F)F)C(F)(F)F)CC(O[Si](C)(C)C(C)(C)C)CC1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C39H66F6O3Si2/c1-26(16-14-23-37(46,38(40,41)42)39(43,44)45)31-20-21-32-28(17-15-22-36(31,32)9)18-19-29-24-30(47-49(10,11)34(3,4)5)25-33(27(29)2)48-50(12,13)35(6,7)8/h18-19,26,30-33,46H,2,14-17,20-25H2,1,3-13H3/t26-,30?,31-,32?,33?,36-/m1/s1
InChIKeyZOVRIYNKCOGELY-ZDJQUVOMSA-N
XLogP12.85
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.11
LogP ≤ 512.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6R)-6-[(1R,7aR)-4-[2-[3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1,1,1-trifluoro-2-(trifluoromethyl)heptan-2-ol?
The IUPAC name of (6R)-6-[(1R,7aR)-4-[2-[3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1,1,1-trifluoro-2-(trifluoromethyl)heptan-2-ol (CID 54558456) is (6R)-6-[(1R,7aR)-4-[2-[3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1,1,1-trifluoro-2-(trifluoromethyl)heptan-2-ol.
What is the SMILES notation for (6R)-6-[(1R,7aR)-4-[2-[3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1,1,1-trifluoro-2-(trifluoromethyl)heptan-2-ol?
The canonical SMILES for (6R)-6-[(1R,7aR)-4-[2-[3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1,1,1-trifluoro-2-(trifluoromethyl)heptan-2-ol is C=C1C(=CC=C2CCC[C@@]3(C)C2CC[C@@H]3[C@H](C)CCCC(O)(C(F)(F)F)C(F)(F)F)CC(O[Si](C)(C)C(C)(C)C)CC1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (6R)-6-[(1R,7aR)-4-[2-[3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1,1,1-trifluoro-2-(trifluoromethyl)heptan-2-ol?
The InChIKey is ZOVRIYNKCOGELY-ZDJQUVOMSA-N. The full InChI is InChI=1S/C39H66F6O3Si2/c1-26(16-14-23-37(46,38(40,41)42)39(43,44)45)31-20-21-32-28(17-15-22-36(31,32)9)18-19-29-24-30(47-49(10,11)34(3,4)5)25-33(27(29)2)48-50(12,13)35(6,7)8/h18-19,26,30-33,46H,2,14-17,20-25H2,1,3-13H3/t26-,30?,31-,32?,33?,36-/m1/s1.
What are the key properties of (6R)-6-[(1R,7aR)-4-[2-[3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1,1,1-trifluoro-2-(trifluoromethyl)heptan-2-ol?
(6R)-6-[(1R,7aR)-4-[2-[3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1,1,1-trifluoro-2-(trifluoromethyl)heptan-2-ol has a molecular weight of 753.11 g/mol, XLogP of 12.85, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-[(1R,7aR)-4-[2-[3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1,1,1-trifluoro-2-(trifluoromethyl)heptan-2-ol is sourced from PubChem (CID 54558456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).