(3R)-6-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-3-(benzenesulfonyl)-1,1,1-trifluoro-2-(trifluoromethyl)hept-4-en-2-ol

C30H44F6O4SSi — CID 57128527

IUPAC(3R)-6-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-3-(benzenesulfonyl)-1,1,1-trifluoro-2-(trifluoromethyl)hept-4-en-2-ol
SMILESCC(C=C[C@H](C(O)(C(F)(F)F)C(F)(F)F)S(=O)(=O)c1ccccc1)[C@H]1CC[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@]12C
InChIInChI=1S/C30H44F6O4SSi/c1-20(22-16-17-23-24(14-11-19-27(22,23)5)40-42(6,7)26(2,3)4)15-18-25(28(37,29(31,32)33)30(34,35)36)41(38,39)21-12-9-8-10-13-21/h8-10,12-13,15,18,20,22-25,37H,11,14,16-17,19H2,1-7H3/t20?,22-,23+,24+,25-,27-/m1/s1
InChIKeyPXBLKJCLVXJTSC-KCJNUBSSSA-N
MW642.82 g/mol
LogP8.48
Rot. Bonds8

About (3R)-6-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-3-(benzenesulfonyl)-1,1,1-trifluoro-2-(trifluoromethyl)hept-4-en-2-ol

(3R)-6-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-3-(benzenesulfonyl)-1,1,1-trifluoro-2-(trifluoromethyl)hept-4-en-2-ol (PubChem CID 57128527) has the molecular formula C30H44F6O4SSi and a molecular weight of 642.82 g/mol. Its IUPAC name is (3R)-6-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-3-(benzenesulfonyl)-1,1,1-trifluoro-2-(trifluoromethyl)hept-4-en-2-ol.

Molecular Properties

Compound Name(3R)-6-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-3-(benzenesulfonyl)-1,1,1-trifluoro-2-(trifluoromethyl)hept-4-en-2-ol
PubChem CID57128527
Molecular FormulaC30H44F6O4SSi
Molecular Weight642.82 g/mol
Exact Mass642.26
IUPAC Name(3R)-6-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-3-(benzenesulfonyl)-1,1,1-trifluoro-2-(trifluoromethyl)hept-4-en-2-ol
SMILESCC(C=C[C@H](C(O)(C(F)(F)F)C(F)(F)F)S(=O)(=O)c1ccccc1)[C@H]1CC[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@]12C
InChIInChI=1S/C30H44F6O4SSi/c1-20(22-16-17-23-24(14-11-19-27(22,23)5)40-42(6,7)26(2,3)4)15-18-25(28(37,29(31,32)33)30(34,35)36)41(38,39)21-12-9-8-10-13-21/h8-10,12-13,15,18,20,22-25,37H,11,14,16-17,19H2,1-7H3/t20?,22-,23+,24+,25-,27-/m1/s1
InChIKeyPXBLKJCLVXJTSC-KCJNUBSSSA-N
XLogP8.48
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.82
LogP ≤ 58.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3R)-6-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-3-(benzenesulfonyl)-1,1,1-trifluoro-2-(trifluoromethyl)hept-4-en-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-6-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-3-(benzenesulfonyl)-1,1,1-trifluoro-2-(trifluoromethyl)hept-4-en-2-ol?
The IUPAC name of (3R)-6-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-3-(benzenesulfonyl)-1,1,1-trifluoro-2-(trifluoromethyl)hept-4-en-2-ol (CID 57128527) is (3R)-6-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-3-(benzenesulfonyl)-1,1,1-trifluoro-2-(trifluoromethyl)hept-4-en-2-ol.
What is the SMILES notation for (3R)-6-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-3-(benzenesulfonyl)-1,1,1-trifluoro-2-(trifluoromethyl)hept-4-en-2-ol?
The canonical SMILES for (3R)-6-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-3-(benzenesulfonyl)-1,1,1-trifluoro-2-(trifluoromethyl)hept-4-en-2-ol is CC(C=C[C@H](C(O)(C(F)(F)F)C(F)(F)F)S(=O)(=O)c1ccccc1)[C@H]1CC[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@]12C.
What is the InChIKey of (3R)-6-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-3-(benzenesulfonyl)-1,1,1-trifluoro-2-(trifluoromethyl)hept-4-en-2-ol?
The InChIKey is PXBLKJCLVXJTSC-KCJNUBSSSA-N. The full InChI is InChI=1S/C30H44F6O4SSi/c1-20(22-16-17-23-24(14-11-19-27(22,23)5)40-42(6,7)26(2,3)4)15-18-25(28(37,29(31,32)33)30(34,35)36)41(38,39)21-12-9-8-10-13-21/h8-10,12-13,15,18,20,22-25,37H,11,14,16-17,19H2,1-7H3/t20?,22-,23+,24+,25-,27-/m1/s1.
What are the key properties of (3R)-6-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-3-(benzenesulfonyl)-1,1,1-trifluoro-2-(trifluoromethyl)hept-4-en-2-ol?
(3R)-6-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-3-(benzenesulfonyl)-1,1,1-trifluoro-2-(trifluoromethyl)hept-4-en-2-ol has a molecular weight of 642.82 g/mol, XLogP of 8.48, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-6-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-3-(benzenesulfonyl)-1,1,1-trifluoro-2-(trifluoromethyl)hept-4-en-2-ol is sourced from PubChem (CID 57128527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).