[(4aS,5R,6R,8aS)-5,6,8a-trimethyl-5-[2-tri(propan-2-yl)silyloxyethyl]-3,4,4a,6,7,8-hexahydronaphthalen-1-yl] trifluoromethanesulfonate

C25H45F3O4SSi — CID 10885902

IUPAC[(4aS,5R,6R,8aS)-5,6,8a-trimethyl-5-[2-tri(propan-2-yl)silyloxyethyl]-3,4,4a,6,7,8-hexahydronaphthalen-1-yl] trifluoromethanesulfonate
SMILESCC(C)[Si](OCC[C@]1(C)[C@H](C)CC[C@]2(C)C(OS(=O)(=O)C(F)(F)F)=CCC[C@@H]12)(C(C)C)C(C)C
InChIInChI=1S/C25H45F3O4SSi/c1-17(2)34(18(3)4,19(5)6)31-16-15-23(8)20(7)13-14-24(9)21(23)11-10-12-22(24)32-33(29,30)25(26,27)28/h12,17-21H,10-11,13-16H2,1-9H3/t20-,21+,23-,24+/m1/s1
InChIKeyLDGZUXOCLWXIHU-JSRBNTPPSA-N
MW526.78 g/mol
LogP8.17
Rot. Bonds9

About [(4aS,5R,6R,8aS)-5,6,8a-trimethyl-5-[2-tri(propan-2-yl)silyloxyethyl]-3,4,4a,6,7,8-hexahydronaphthalen-1-yl] trifluoromethanesulfonate

[(4aS,5R,6R,8aS)-5,6,8a-trimethyl-5-[2-tri(propan-2-yl)silyloxyethyl]-3,4,4a,6,7,8-hexahydronaphthalen-1-yl] trifluoromethanesulfonate (PubChem CID 10885902) has the molecular formula C25H45F3O4SSi and a molecular weight of 526.78 g/mol. Its IUPAC name is [(4aS,5R,6R,8aS)-5,6,8a-trimethyl-5-[2-tri(propan-2-yl)silyloxyethyl]-3,4,4a,6,7,8-hexahydronaphthalen-1-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(4aS,5R,6R,8aS)-5,6,8a-trimethyl-5-[2-tri(propan-2-yl)silyloxyethyl]-3,4,4a,6,7,8-hexahydronaphthalen-1-yl] trifluoromethanesulfonate
PubChem CID10885902
Molecular FormulaC25H45F3O4SSi
Molecular Weight526.78 g/mol
Exact Mass526.28
IUPAC Name[(4aS,5R,6R,8aS)-5,6,8a-trimethyl-5-[2-tri(propan-2-yl)silyloxyethyl]-3,4,4a,6,7,8-hexahydronaphthalen-1-yl] trifluoromethanesulfonate
SMILESCC(C)[Si](OCC[C@]1(C)[C@H](C)CC[C@]2(C)C(OS(=O)(=O)C(F)(F)F)=CCC[C@@H]12)(C(C)C)C(C)C
InChIInChI=1S/C25H45F3O4SSi/c1-17(2)34(18(3)4,19(5)6)31-16-15-23(8)20(7)13-14-24(9)21(23)11-10-12-22(24)32-33(29,30)25(26,27)28/h12,17-21H,10-11,13-16H2,1-9H3/t20-,21+,23-,24+/m1/s1
InChIKeyLDGZUXOCLWXIHU-JSRBNTPPSA-N
XLogP8.17
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.78
LogP ≤ 58.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(4aS,5R,6R,8aS)-5,6,8a-trimethyl-5-[2-tri(propan-2-yl)silyloxyethyl]-3,4,4a,6,7,8-hexahydronaphthalen-1-yl] trifluoromethanesulfonate?
The IUPAC name of [(4aS,5R,6R,8aS)-5,6,8a-trimethyl-5-[2-tri(propan-2-yl)silyloxyethyl]-3,4,4a,6,7,8-hexahydronaphthalen-1-yl] trifluoromethanesulfonate (CID 10885902) is [(4aS,5R,6R,8aS)-5,6,8a-trimethyl-5-[2-tri(propan-2-yl)silyloxyethyl]-3,4,4a,6,7,8-hexahydronaphthalen-1-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(4aS,5R,6R,8aS)-5,6,8a-trimethyl-5-[2-tri(propan-2-yl)silyloxyethyl]-3,4,4a,6,7,8-hexahydronaphthalen-1-yl] trifluoromethanesulfonate?
The canonical SMILES for [(4aS,5R,6R,8aS)-5,6,8a-trimethyl-5-[2-tri(propan-2-yl)silyloxyethyl]-3,4,4a,6,7,8-hexahydronaphthalen-1-yl] trifluoromethanesulfonate is CC(C)[Si](OCC[C@]1(C)[C@H](C)CC[C@]2(C)C(OS(=O)(=O)C(F)(F)F)=CCC[C@@H]12)(C(C)C)C(C)C.
What is the InChIKey of [(4aS,5R,6R,8aS)-5,6,8a-trimethyl-5-[2-tri(propan-2-yl)silyloxyethyl]-3,4,4a,6,7,8-hexahydronaphthalen-1-yl] trifluoromethanesulfonate?
The InChIKey is LDGZUXOCLWXIHU-JSRBNTPPSA-N. The full InChI is InChI=1S/C25H45F3O4SSi/c1-17(2)34(18(3)4,19(5)6)31-16-15-23(8)20(7)13-14-24(9)21(23)11-10-12-22(24)32-33(29,30)25(26,27)28/h12,17-21H,10-11,13-16H2,1-9H3/t20-,21+,23-,24+/m1/s1.
What are the key properties of [(4aS,5R,6R,8aS)-5,6,8a-trimethyl-5-[2-tri(propan-2-yl)silyloxyethyl]-3,4,4a,6,7,8-hexahydronaphthalen-1-yl] trifluoromethanesulfonate?
[(4aS,5R,6R,8aS)-5,6,8a-trimethyl-5-[2-tri(propan-2-yl)silyloxyethyl]-3,4,4a,6,7,8-hexahydronaphthalen-1-yl] trifluoromethanesulfonate has a molecular weight of 526.78 g/mol, XLogP of 8.17, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,5R,6R,8aS)-5,6,8a-trimethyl-5-[2-tri(propan-2-yl)silyloxyethyl]-3,4,4a,6,7,8-hexahydronaphthalen-1-yl] trifluoromethanesulfonate is sourced from PubChem (CID 10885902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).