[(1S,6S,9R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-6,9-dimethyl-3-propan-2-yl-12-tetracyclo[7.5.0.02,6.02,14]tetradeca-3,12-dienyl] trifluoromethanesulfonate

C26H41F3O4SSi — CID 10530380

IUPAC[(1S,6S,9R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-6,9-dimethyl-3-propan-2-yl-12-tetracyclo[7.5.0.02,6.02,14]tetradeca-3,12-dienyl] trifluoromethanesulfonate
SMILESCC(C)C1=CC[C@]2(C)CC[C@@]3(C)[C@H](O[Si](C)(C)C(C)(C)C)CC(OS(=O)(=O)C(F)(F)F)=CC4[C@H]3C142
InChIInChI=1S/C26H41F3O4SSi/c1-16(2)18-10-11-23(6)12-13-24(7)20(33-35(8,9)22(3,4)5)15-17(14-19-21(24)25(18,19)23)32-34(30,31)26(27,28)29/h10,14,16,19-21H,11-13,15H2,1-9H3/t19?,20-,21-,23-,24+,25?/m1/s1
InChIKeyPCIYOIWUOVJPLG-BVOFQFPYSA-N
MW534.76 g/mol
LogP7.56
Rot. Bonds5

About [(1S,6S,9R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-6,9-dimethyl-3-propan-2-yl-12-tetracyclo[7.5.0.02,6.02,14]tetradeca-3,12-dienyl] trifluoromethanesulfonate

[(1S,6S,9R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-6,9-dimethyl-3-propan-2-yl-12-tetracyclo[7.5.0.02,6.02,14]tetradeca-3,12-dienyl] trifluoromethanesulfonate (PubChem CID 10530380) has the molecular formula C26H41F3O4SSi and a molecular weight of 534.76 g/mol. Its IUPAC name is [(1S,6S,9R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-6,9-dimethyl-3-propan-2-yl-12-tetracyclo[7.5.0.02,6.02,14]tetradeca-3,12-dienyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(1S,6S,9R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-6,9-dimethyl-3-propan-2-yl-12-tetracyclo[7.5.0.02,6.02,14]tetradeca-3,12-dienyl] trifluoromethanesulfonate
PubChem CID10530380
Molecular FormulaC26H41F3O4SSi
Molecular Weight534.76 g/mol
Exact Mass534.24
IUPAC Name[(1S,6S,9R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-6,9-dimethyl-3-propan-2-yl-12-tetracyclo[7.5.0.02,6.02,14]tetradeca-3,12-dienyl] trifluoromethanesulfonate
SMILESCC(C)C1=CC[C@]2(C)CC[C@@]3(C)[C@H](O[Si](C)(C)C(C)(C)C)CC(OS(=O)(=O)C(F)(F)F)=CC4[C@H]3C142
InChIInChI=1S/C26H41F3O4SSi/c1-16(2)18-10-11-23(6)12-13-24(7)20(33-35(8,9)22(3,4)5)15-17(14-19-21(24)25(18,19)23)32-34(30,31)26(27,28)29/h10,14,16,19-21H,11-13,15H2,1-9H3/t19?,20-,21-,23-,24+,25?/m1/s1
InChIKeyPCIYOIWUOVJPLG-BVOFQFPYSA-N
XLogP7.56
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.76
LogP ≤ 57.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1S,6S,9R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-6,9-dimethyl-3-propan-2-yl-12-tetracyclo[7.5.0.02,6.02,14]tetradeca-3,12-dienyl] trifluoromethanesulfonate with MolForge

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Related Compounds

[(4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-5-(3-methylbut-2-enyl)-2-propan-2-ylcyclopenten-1-yl] trifluoromethanesulfonate
CID 138980357
[(1'R,2'R,5'S,6'S,10'S)-10'-tri(propan-2-yl)silyloxyspiro[cyclopropane-1,11'-tricyclo[4.3.1.12,5]undeca-3,7-diene]-8'-yl] trifluoromethanesulfonate
CID 146020457
[(3S,9S,10R,13S,14S)-10,13-dimethyl-3-trimethylsilyloxy-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl] trifluoromethanesulfonate
CID 173667293
[(3S,9S,10R,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl] trifluoromethanesulfonate
CID 173667294
[(4R,5S)-4,5-dimethyl-5-[(3R)-3-[(1R,2Z,4S)-1-methyl-2-propylidene-4-trimethylsilyloxycyclohexyl]butyl]cyclopenten-1-yl] trifluoromethanesulfonate
CID 173667295
[(4R,5S)-5-[(3R)-3-[(1R,2Z,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2-propylidenecyclohexyl]butyl]-4,5-dimethylcyclopenten-1-yl] trifluoromethanesulfonate
CID 173667296
[(3aR,5aR,6R,10aS)-6-[tert-butyl(dimethyl)silyl]oxy-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,10a-hexahydrocyclohepta[e]inden-8-yl] trifluoromethanesulfonate
CID 10673884
[(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
[(4aR,8R,8aR)-4a-(trimethylsilylmethyl)-8-tri(propan-2-yl)silyloxy-4,5,6,7,8,8a-hexahydro-3H-naphthalen-1-yl] trifluoromethanesulfonate
CID 11071624
(3S,8R,9S,10R,13S,14S)-3-((tert-butyldimethylsilyl)oxy)-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl trifluoromethanesulfonate
CID 11353132
[(3R,3aR,5aR,6S)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,7-hexahydrocyclohepta[e]inden-8-yl] trifluoromethanesulfonate
CID 57413148
[(3R,8R,9S,10R,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl] trifluoromethanesulfonate
CID 101151090

Frequently Asked Questions

What is the IUPAC name of [(1S,6S,9R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-6,9-dimethyl-3-propan-2-yl-12-tetracyclo[7.5.0.02,6.02,14]tetradeca-3,12-dienyl] trifluoromethanesulfonate?
The IUPAC name of [(1S,6S,9R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-6,9-dimethyl-3-propan-2-yl-12-tetracyclo[7.5.0.02,6.02,14]tetradeca-3,12-dienyl] trifluoromethanesulfonate (CID 10530380) is [(1S,6S,9R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-6,9-dimethyl-3-propan-2-yl-12-tetracyclo[7.5.0.02,6.02,14]tetradeca-3,12-dienyl] trifluoromethanesulfonate.
What is the SMILES notation for [(1S,6S,9R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-6,9-dimethyl-3-propan-2-yl-12-tetracyclo[7.5.0.02,6.02,14]tetradeca-3,12-dienyl] trifluoromethanesulfonate?
The canonical SMILES for [(1S,6S,9R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-6,9-dimethyl-3-propan-2-yl-12-tetracyclo[7.5.0.02,6.02,14]tetradeca-3,12-dienyl] trifluoromethanesulfonate is CC(C)C1=CC[C@]2(C)CC[C@@]3(C)[C@H](O[Si](C)(C)C(C)(C)C)CC(OS(=O)(=O)C(F)(F)F)=CC4[C@H]3C142.
What is the InChIKey of [(1S,6S,9R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-6,9-dimethyl-3-propan-2-yl-12-tetracyclo[7.5.0.02,6.02,14]tetradeca-3,12-dienyl] trifluoromethanesulfonate?
The InChIKey is PCIYOIWUOVJPLG-BVOFQFPYSA-N. The full InChI is InChI=1S/C26H41F3O4SSi/c1-16(2)18-10-11-23(6)12-13-24(7)20(33-35(8,9)22(3,4)5)15-17(14-19-21(24)25(18,19)23)32-34(30,31)26(27,28)29/h10,14,16,19-21H,11-13,15H2,1-9H3/t19?,20-,21-,23-,24+,25?/m1/s1.
What are the key properties of [(1S,6S,9R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-6,9-dimethyl-3-propan-2-yl-12-tetracyclo[7.5.0.02,6.02,14]tetradeca-3,12-dienyl] trifluoromethanesulfonate?
[(1S,6S,9R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-6,9-dimethyl-3-propan-2-yl-12-tetracyclo[7.5.0.02,6.02,14]tetradeca-3,12-dienyl] trifluoromethanesulfonate has a molecular weight of 534.76 g/mol, XLogP of 7.56, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,6S,9R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-6,9-dimethyl-3-propan-2-yl-12-tetracyclo[7.5.0.02,6.02,14]tetradeca-3,12-dienyl] trifluoromethanesulfonate is sourced from PubChem (CID 10530380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).