5-[1-[(3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3,3a,4,5,6,7-hexahydroinden-1-yl]cyclopropyl]-1,1,1-trifluoro-2-(trifluoromethyl)pent-3-yn-2-ol

C25H36F6O2Si — CID 87746714

IUPAC5-[1-[(3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3,3a,4,5,6,7-hexahydroinden-1-yl]cyclopropyl]-1,1,1-trifluoro-2-(trifluoromethyl)pent-3-yn-2-ol
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CCC[C@@]2(C)C(C3(CC#CC(O)(C(F)(F)F)C(F)(F)F)CC3)=CC[C@@H]12
InChIInChI=1S/C25H36F6O2Si/c1-20(2,3)34(5,6)33-18-9-7-12-21(4)17(18)10-11-19(21)22(15-16-22)13-8-14-23(32,24(26,27)28)25(29,30)31/h11,17-18,32H,7,9-10,12-13,15-16H2,1-6H3/t17-,18-,21+/m0/s1
InChIKeyXWJGUCLPVWDGRM-BBTUJRGHSA-N
MW510.64 g/mol
LogP7.54
Rot. Bonds4

About 5-[1-[(3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3,3a,4,5,6,7-hexahydroinden-1-yl]cyclopropyl]-1,1,1-trifluoro-2-(trifluoromethyl)pent-3-yn-2-ol

5-[1-[(3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3,3a,4,5,6,7-hexahydroinden-1-yl]cyclopropyl]-1,1,1-trifluoro-2-(trifluoromethyl)pent-3-yn-2-ol (PubChem CID 87746714) has the molecular formula C25H36F6O2Si and a molecular weight of 510.64 g/mol. Its IUPAC name is 5-[1-[(3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3,3a,4,5,6,7-hexahydroinden-1-yl]cyclopropyl]-1,1,1-trifluoro-2-(trifluoromethyl)pent-3-yn-2-ol.

Molecular Properties

Compound Name5-[1-[(3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3,3a,4,5,6,7-hexahydroinden-1-yl]cyclopropyl]-1,1,1-trifluoro-2-(trifluoromethyl)pent-3-yn-2-ol
PubChem CID87746714
Molecular FormulaC25H36F6O2Si
Molecular Weight510.64 g/mol
Exact Mass510.24
IUPAC Name5-[1-[(3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3,3a,4,5,6,7-hexahydroinden-1-yl]cyclopropyl]-1,1,1-trifluoro-2-(trifluoromethyl)pent-3-yn-2-ol
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CCC[C@@]2(C)C(C3(CC#CC(O)(C(F)(F)F)C(F)(F)F)CC3)=CC[C@@H]12
InChIInChI=1S/C25H36F6O2Si/c1-20(2,3)34(5,6)33-18-9-7-12-21(4)17(18)10-11-19(21)22(15-16-22)13-8-14-23(32,24(26,27)28)25(29,30)31/h11,17-18,32H,7,9-10,12-13,15-16H2,1-6H3/t17-,18-,21+/m0/s1
InChIKeyXWJGUCLPVWDGRM-BBTUJRGHSA-N
XLogP7.54
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.64
LogP ≤ 57.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[(3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3,3a,4,5,6,7-hexahydroinden-1-yl]cyclopropyl]-1,1,1-trifluoro-2-(trifluoromethyl)pent-3-yn-2-ol?
The IUPAC name of 5-[1-[(3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3,3a,4,5,6,7-hexahydroinden-1-yl]cyclopropyl]-1,1,1-trifluoro-2-(trifluoromethyl)pent-3-yn-2-ol (CID 87746714) is 5-[1-[(3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3,3a,4,5,6,7-hexahydroinden-1-yl]cyclopropyl]-1,1,1-trifluoro-2-(trifluoromethyl)pent-3-yn-2-ol.
What is the SMILES notation for 5-[1-[(3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3,3a,4,5,6,7-hexahydroinden-1-yl]cyclopropyl]-1,1,1-trifluoro-2-(trifluoromethyl)pent-3-yn-2-ol?
The canonical SMILES for 5-[1-[(3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3,3a,4,5,6,7-hexahydroinden-1-yl]cyclopropyl]-1,1,1-trifluoro-2-(trifluoromethyl)pent-3-yn-2-ol is CC(C)(C)[Si](C)(C)O[C@H]1CCC[C@@]2(C)C(C3(CC#CC(O)(C(F)(F)F)C(F)(F)F)CC3)=CC[C@@H]12.
What is the InChIKey of 5-[1-[(3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3,3a,4,5,6,7-hexahydroinden-1-yl]cyclopropyl]-1,1,1-trifluoro-2-(trifluoromethyl)pent-3-yn-2-ol?
The InChIKey is XWJGUCLPVWDGRM-BBTUJRGHSA-N. The full InChI is InChI=1S/C25H36F6O2Si/c1-20(2,3)34(5,6)33-18-9-7-12-21(4)17(18)10-11-19(21)22(15-16-22)13-8-14-23(32,24(26,27)28)25(29,30)31/h11,17-18,32H,7,9-10,12-13,15-16H2,1-6H3/t17-,18-,21+/m0/s1.
What are the key properties of 5-[1-[(3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3,3a,4,5,6,7-hexahydroinden-1-yl]cyclopropyl]-1,1,1-trifluoro-2-(trifluoromethyl)pent-3-yn-2-ol?
5-[1-[(3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3,3a,4,5,6,7-hexahydroinden-1-yl]cyclopropyl]-1,1,1-trifluoro-2-(trifluoromethyl)pent-3-yn-2-ol has a molecular weight of 510.64 g/mol, XLogP of 7.54, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[(3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3,3a,4,5,6,7-hexahydroinden-1-yl]cyclopropyl]-1,1,1-trifluoro-2-(trifluoromethyl)pent-3-yn-2-ol is sourced from PubChem (CID 87746714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).