[(1'R,2'R,6'R,7'S,8'S,12'S)-9'-chloro-8'-methyl-12'-tri(propan-2-yl)silyloxyspiro[cyclopropane-1,11'-tricyclo[5.3.1.12,6]dodeca-3,9-diene]-4'-yl] trifluoromethanesulfonate

C25H38ClF3O4SSi — CID 11813668

IUPAC[(1'R,2'R,6'R,7'S,8'S,12'S)-9'-chloro-8'-methyl-12'-tri(propan-2-yl)silyloxyspiro[cyclopropane-1,11'-tricyclo[5.3.1.12,6]dodeca-3,9-diene]-4'-yl] trifluoromethanesulfonate
SMILESCC(C)[Si](O[C@@H]1[C@H]2C=C(OS(=O)(=O)C(F)(F)F)C[C@@H]1[C@H]1[C@H](C)C(Cl)=C[C@@H]2C12CC2)(C(C)C)C(C)C
InChIInChI=1S/C25H38ClF3O4SSi/c1-13(2)35(14(3)4,15(5)6)33-23-18-10-17(32-34(30,31)25(27,28)29)11-19(23)22-16(7)21(26)12-20(18)24(22)8-9-24/h10,12-16,18-20,22-23H,8-9,11H2,1-7H3/t16-,18+,19-,20+,22-,23-/m1/s1
InChIKeyMPQPVWBHVLCTQX-UJKDFQPHSA-N
MW555.18 g/mol
LogP7.73
Rot. Bonds7

About [(1'R,2'R,6'R,7'S,8'S,12'S)-9'-chloro-8'-methyl-12'-tri(propan-2-yl)silyloxyspiro[cyclopropane-1,11'-tricyclo[5.3.1.12,6]dodeca-3,9-diene]-4'-yl] trifluoromethanesulfonate

[(1'R,2'R,6'R,7'S,8'S,12'S)-9'-chloro-8'-methyl-12'-tri(propan-2-yl)silyloxyspiro[cyclopropane-1,11'-tricyclo[5.3.1.12,6]dodeca-3,9-diene]-4'-yl] trifluoromethanesulfonate (PubChem CID 11813668) has the molecular formula C25H38ClF3O4SSi and a molecular weight of 555.18 g/mol. Its IUPAC name is [(1'R,2'R,6'R,7'S,8'S,12'S)-9'-chloro-8'-methyl-12'-tri(propan-2-yl)silyloxyspiro[cyclopropane-1,11'-tricyclo[5.3.1.12,6]dodeca-3,9-diene]-4'-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(1'R,2'R,6'R,7'S,8'S,12'S)-9'-chloro-8'-methyl-12'-tri(propan-2-yl)silyloxyspiro[cyclopropane-1,11'-tricyclo[5.3.1.12,6]dodeca-3,9-diene]-4'-yl] trifluoromethanesulfonate
PubChem CID11813668
Molecular FormulaC25H38ClF3O4SSi
Molecular Weight555.18 g/mol
Exact Mass554.19
IUPAC Name[(1'R,2'R,6'R,7'S,8'S,12'S)-9'-chloro-8'-methyl-12'-tri(propan-2-yl)silyloxyspiro[cyclopropane-1,11'-tricyclo[5.3.1.12,6]dodeca-3,9-diene]-4'-yl] trifluoromethanesulfonate
SMILESCC(C)[Si](O[C@@H]1[C@H]2C=C(OS(=O)(=O)C(F)(F)F)C[C@@H]1[C@H]1[C@H](C)C(Cl)=C[C@@H]2C12CC2)(C(C)C)C(C)C
InChIInChI=1S/C25H38ClF3O4SSi/c1-13(2)35(14(3)4,15(5)6)33-23-18-10-17(32-34(30,31)25(27,28)29)11-19(23)22-16(7)21(26)12-20(18)24(22)8-9-24/h10,12-16,18-20,22-23H,8-9,11H2,1-7H3/t16-,18+,19-,20+,22-,23-/m1/s1
InChIKeyMPQPVWBHVLCTQX-UJKDFQPHSA-N
XLogP7.73
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.18
LogP ≤ 57.73
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'}

Analyze [(1'R,2'R,6'R,7'S,8'S,12'S)-9'-chloro-8'-methyl-12'-tri(propan-2-yl)silyloxyspiro[cyclopropane-1,11'-tricyclo[5.3.1.12,6]dodeca-3,9-diene]-4'-yl] trifluoromethanesulfonate with MolForge

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Related Compounds

[(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
[(1'R,2'S,6'R,7'R,8'S,12'S)-9'-chloro-8'-methyl-12'-tri(propan-2-yl)silyloxyspiro[cyclopropane-1,11'-tricyclo[5.3.1.12,6]dodeca-3,9-diene]-4'-yl] trifluoromethanesulfonate;[(1'R,2'S,6'R,7'R,10'S,12'R)-9'-chloro-10'-methyl-12'-tri(propan-2-yl)silyloxyspiro[cyclopropane-1,11'-tricyclo[5.3.1.12,6]dodeca-3,8-diene]-4'-yl] trifluoromethanesulfonate
CID 146020464
[(1'S,2'S,6'S,7'R,10'S,12'R)-9'-chloro-10'-methyl-12'-tri(propan-2-yl)silyloxyspiro[cyclopropane-1,11'-tricyclo[5.3.1.12,6]dodeca-3,8-diene]-4'-yl] trifluoromethanesulfonate
CID 11006188
[(1'R,2'S,6'R,7'R,8'S,12'S)-9'-chloro-8'-methyl-12'-tri(propan-2-yl)silyloxyspiro[cyclopropane-1,11'-tricyclo[5.3.1.12,6]dodeca-3,9-diene]-4'-yl] trifluoromethanesulfonate
CID 146020465
[(1'R,2'S,6'R,7'R,10'S,12'R)-9'-chloro-10'-methyl-12'-tri(propan-2-yl)silyloxyspiro[cyclopropane-1,11'-tricyclo[5.3.1.12,6]dodeca-3,8-diene]-4'-yl] trifluoromethanesulfonate
CID 146020466

Frequently Asked Questions

What is the IUPAC name of [(1'R,2'R,6'R,7'S,8'S,12'S)-9'-chloro-8'-methyl-12'-tri(propan-2-yl)silyloxyspiro[cyclopropane-1,11'-tricyclo[5.3.1.12,6]dodeca-3,9-diene]-4'-yl] trifluoromethanesulfonate?
The IUPAC name of [(1'R,2'R,6'R,7'S,8'S,12'S)-9'-chloro-8'-methyl-12'-tri(propan-2-yl)silyloxyspiro[cyclopropane-1,11'-tricyclo[5.3.1.12,6]dodeca-3,9-diene]-4'-yl] trifluoromethanesulfonate (CID 11813668) is [(1'R,2'R,6'R,7'S,8'S,12'S)-9'-chloro-8'-methyl-12'-tri(propan-2-yl)silyloxyspiro[cyclopropane-1,11'-tricyclo[5.3.1.12,6]dodeca-3,9-diene]-4'-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(1'R,2'R,6'R,7'S,8'S,12'S)-9'-chloro-8'-methyl-12'-tri(propan-2-yl)silyloxyspiro[cyclopropane-1,11'-tricyclo[5.3.1.12,6]dodeca-3,9-diene]-4'-yl] trifluoromethanesulfonate?
The canonical SMILES for [(1'R,2'R,6'R,7'S,8'S,12'S)-9'-chloro-8'-methyl-12'-tri(propan-2-yl)silyloxyspiro[cyclopropane-1,11'-tricyclo[5.3.1.12,6]dodeca-3,9-diene]-4'-yl] trifluoromethanesulfonate is CC(C)[Si](O[C@@H]1[C@H]2C=C(OS(=O)(=O)C(F)(F)F)C[C@@H]1[C@H]1[C@H](C)C(Cl)=C[C@@H]2C12CC2)(C(C)C)C(C)C.
What is the InChIKey of [(1'R,2'R,6'R,7'S,8'S,12'S)-9'-chloro-8'-methyl-12'-tri(propan-2-yl)silyloxyspiro[cyclopropane-1,11'-tricyclo[5.3.1.12,6]dodeca-3,9-diene]-4'-yl] trifluoromethanesulfonate?
The InChIKey is MPQPVWBHVLCTQX-UJKDFQPHSA-N. The full InChI is InChI=1S/C25H38ClF3O4SSi/c1-13(2)35(14(3)4,15(5)6)33-23-18-10-17(32-34(30,31)25(27,28)29)11-19(23)22-16(7)21(26)12-20(18)24(22)8-9-24/h10,12-16,18-20,22-23H,8-9,11H2,1-7H3/t16-,18+,19-,20+,22-,23-/m1/s1.
What are the key properties of [(1'R,2'R,6'R,7'S,8'S,12'S)-9'-chloro-8'-methyl-12'-tri(propan-2-yl)silyloxyspiro[cyclopropane-1,11'-tricyclo[5.3.1.12,6]dodeca-3,9-diene]-4'-yl] trifluoromethanesulfonate?
[(1'R,2'R,6'R,7'S,8'S,12'S)-9'-chloro-8'-methyl-12'-tri(propan-2-yl)silyloxyspiro[cyclopropane-1,11'-tricyclo[5.3.1.12,6]dodeca-3,9-diene]-4'-yl] trifluoromethanesulfonate has a molecular weight of 555.18 g/mol, XLogP of 7.73, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1'R,2'R,6'R,7'S,8'S,12'S)-9'-chloro-8'-methyl-12'-tri(propan-2-yl)silyloxyspiro[cyclopropane-1,11'-tricyclo[5.3.1.12,6]dodeca-3,9-diene]-4'-yl] trifluoromethanesulfonate is sourced from PubChem (CID 11813668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).