[4-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-3-(trimethylsilylmethyl)-5-trimethylsilyloxyphenyl] trifluoromethanesulfonate

C24H37F3O4SSi2 — CID 164818435

IUPAC[4-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-3-(trimethylsilylmethyl)-5-trimethylsilyloxyphenyl] trifluoromethanesulfonate
SMILESC=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(C[Si](C)(C)C)cc(OS(=O)(=O)C(F)(F)F)cc1O[Si](C)(C)C
InChIInChI=1S/C24H37F3O4SSi2/c1-16(2)20-11-10-17(3)12-21(20)23-18(15-33(4,5)6)13-19(14-22(23)31-34(7,8)9)30-32(28,29)24(25,26)27/h12-14,20-21H,1,10-11,15H2,2-9H3/t20-,21+/m0/s1
InChIKeyYIIQHIHKSMWYKD-LEWJYISDSA-N
MW534.79 g/mol
LogP7.56
Rot. Bonds8

About [4-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-3-(trimethylsilylmethyl)-5-trimethylsilyloxyphenyl] trifluoromethanesulfonate

[4-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-3-(trimethylsilylmethyl)-5-trimethylsilyloxyphenyl] trifluoromethanesulfonate (PubChem CID 164818435) has the molecular formula C24H37F3O4SSi2 and a molecular weight of 534.79 g/mol. Its IUPAC name is [4-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-3-(trimethylsilylmethyl)-5-trimethylsilyloxyphenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-3-(trimethylsilylmethyl)-5-trimethylsilyloxyphenyl] trifluoromethanesulfonate
PubChem CID164818435
Molecular FormulaC24H37F3O4SSi2
Molecular Weight534.79 g/mol
Exact Mass534.19
IUPAC Name[4-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-3-(trimethylsilylmethyl)-5-trimethylsilyloxyphenyl] trifluoromethanesulfonate
SMILESC=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(C[Si](C)(C)C)cc(OS(=O)(=O)C(F)(F)F)cc1O[Si](C)(C)C
InChIInChI=1S/C24H37F3O4SSi2/c1-16(2)20-11-10-17(3)12-21(20)23-18(15-33(4,5)6)13-19(14-22(23)31-34(7,8)9)30-32(28,29)24(25,26)27/h12-14,20-21H,1,10-11,15H2,2-9H3/t20-,21+/m0/s1
InChIKeyYIIQHIHKSMWYKD-LEWJYISDSA-N
XLogP7.56
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.79
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'}

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Frequently Asked Questions

What is the IUPAC name of [4-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-3-(trimethylsilylmethyl)-5-trimethylsilyloxyphenyl] trifluoromethanesulfonate?
The IUPAC name of [4-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-3-(trimethylsilylmethyl)-5-trimethylsilyloxyphenyl] trifluoromethanesulfonate (CID 164818435) is [4-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-3-(trimethylsilylmethyl)-5-trimethylsilyloxyphenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-3-(trimethylsilylmethyl)-5-trimethylsilyloxyphenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-3-(trimethylsilylmethyl)-5-trimethylsilyloxyphenyl] trifluoromethanesulfonate is C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(C[Si](C)(C)C)cc(OS(=O)(=O)C(F)(F)F)cc1O[Si](C)(C)C.
What is the InChIKey of [4-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-3-(trimethylsilylmethyl)-5-trimethylsilyloxyphenyl] trifluoromethanesulfonate?
The InChIKey is YIIQHIHKSMWYKD-LEWJYISDSA-N. The full InChI is InChI=1S/C24H37F3O4SSi2/c1-16(2)20-11-10-17(3)12-21(20)23-18(15-33(4,5)6)13-19(14-22(23)31-34(7,8)9)30-32(28,29)24(25,26)27/h12-14,20-21H,1,10-11,15H2,2-9H3/t20-,21+/m0/s1.
What are the key properties of [4-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-3-(trimethylsilylmethyl)-5-trimethylsilyloxyphenyl] trifluoromethanesulfonate?
[4-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-3-(trimethylsilylmethyl)-5-trimethylsilyloxyphenyl] trifluoromethanesulfonate has a molecular weight of 534.79 g/mol, XLogP of 7.56, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-3-(trimethylsilylmethyl)-5-trimethylsilyloxyphenyl] trifluoromethanesulfonate is sourced from PubChem (CID 164818435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).