[3-(2,2-dimethylpropanoyloxy)-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-(trifluoromethylsulfonyloxy)phenyl] 2,2-dimethylpropanoate

C27H35F3O7S — CID 154722033

IUPAC[3-(2,2-dimethylpropanoyloxy)-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-(trifluoromethylsulfonyloxy)phenyl] 2,2-dimethylpropanoate
SMILESC=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(OC(=O)C(C)(C)C)cc(OS(=O)(=O)C(F)(F)F)cc1OC(=O)C(C)(C)C
InChIInChI=1S/C27H35F3O7S/c1-15(2)18-11-10-16(3)12-19(18)22-20(35-23(31)25(4,5)6)13-17(37-38(33,34)27(28,29)30)14-21(22)36-24(32)26(7,8)9/h12-14,18-19H,1,10-11H2,2-9H3/t18-,19+/m0/s1
InChIKeyPUHSOBPLIAACIO-RBUKOAKNSA-N
MW560.63 g/mol
LogP6.83
Rot. Bonds6

About [3-(2,2-dimethylpropanoyloxy)-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-(trifluoromethylsulfonyloxy)phenyl] 2,2-dimethylpropanoate

[3-(2,2-dimethylpropanoyloxy)-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-(trifluoromethylsulfonyloxy)phenyl] 2,2-dimethylpropanoate (PubChem CID 154722033) has the molecular formula C27H35F3O7S and a molecular weight of 560.63 g/mol. Its IUPAC name is [3-(2,2-dimethylpropanoyloxy)-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-(trifluoromethylsulfonyloxy)phenyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[3-(2,2-dimethylpropanoyloxy)-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-(trifluoromethylsulfonyloxy)phenyl] 2,2-dimethylpropanoate
PubChem CID154722033
Molecular FormulaC27H35F3O7S
Molecular Weight560.63 g/mol
Exact Mass560.21
IUPAC Name[3-(2,2-dimethylpropanoyloxy)-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-(trifluoromethylsulfonyloxy)phenyl] 2,2-dimethylpropanoate
SMILESC=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(OC(=O)C(C)(C)C)cc(OS(=O)(=O)C(F)(F)F)cc1OC(=O)C(C)(C)C
InChIInChI=1S/C27H35F3O7S/c1-15(2)18-11-10-16(3)12-19(18)22-20(35-23(31)25(4,5)6)13-17(37-38(33,34)27(28,29)30)14-21(22)36-24(32)26(7,8)9/h12-14,18-19H,1,10-11H2,2-9H3/t18-,19+/m0/s1
InChIKeyPUHSOBPLIAACIO-RBUKOAKNSA-N
XLogP6.83
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.63
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3,4-dimethyl-2-oxo-2H-chromen-7-yl methanesulfonate
CID 2291896
2-Oxo-2H-chromen-7-yl Trifluoromethanesulfonate
CID 13704479
4-butyl-2-oxo-2H-chromen-7-yl methanesulfonate
CID 2292397
3,4,8-trimethyl-2-oxo-2H-chromen-7-yl methanesulfonate
CID 2292815
3-acetyl-2-oxo-2H-chromen-7-yl trifluoromethanesulfonate
CID 50994587
(2,2-Dioxo-1,2lambda6-benzoxathiin-7-yl) acetate
CID 71728237
4-methyl-2-oxo-2H-chromen-7-yl methanesulfonate
CID 269609
8-methyl-2-oxo-4-propyl-2H-chromen-7-yl methanesulfonate
CID 2292479
Cannabidiol diacetate
CID 15139512
5,7-Dimethoxy-2-oxo-2h-chromen-4-yl trifluoromethanesulfonate
CID 10594259
Octane-1-sulfonic acid 3,4-dimethyl-2-oxo-2H-chromen-7-yl ester
CID 13309323
Pentane-1-sulfonic acid 3,4-dimethyl-2-oxo-2H-chromen-7-yl ester
CID 13309332

Frequently Asked Questions

What is the IUPAC name of [3-(2,2-dimethylpropanoyloxy)-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-(trifluoromethylsulfonyloxy)phenyl] 2,2-dimethylpropanoate?
The IUPAC name of [3-(2,2-dimethylpropanoyloxy)-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-(trifluoromethylsulfonyloxy)phenyl] 2,2-dimethylpropanoate (CID 154722033) is [3-(2,2-dimethylpropanoyloxy)-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-(trifluoromethylsulfonyloxy)phenyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [3-(2,2-dimethylpropanoyloxy)-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-(trifluoromethylsulfonyloxy)phenyl] 2,2-dimethylpropanoate?
The canonical SMILES for [3-(2,2-dimethylpropanoyloxy)-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-(trifluoromethylsulfonyloxy)phenyl] 2,2-dimethylpropanoate is C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(OC(=O)C(C)(C)C)cc(OS(=O)(=O)C(F)(F)F)cc1OC(=O)C(C)(C)C.
What is the InChIKey of [3-(2,2-dimethylpropanoyloxy)-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-(trifluoromethylsulfonyloxy)phenyl] 2,2-dimethylpropanoate?
The InChIKey is PUHSOBPLIAACIO-RBUKOAKNSA-N. The full InChI is InChI=1S/C27H35F3O7S/c1-15(2)18-11-10-16(3)12-19(18)22-20(35-23(31)25(4,5)6)13-17(37-38(33,34)27(28,29)30)14-21(22)36-24(32)26(7,8)9/h12-14,18-19H,1,10-11H2,2-9H3/t18-,19+/m0/s1.
What are the key properties of [3-(2,2-dimethylpropanoyloxy)-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-(trifluoromethylsulfonyloxy)phenyl] 2,2-dimethylpropanoate?
[3-(2,2-dimethylpropanoyloxy)-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-(trifluoromethylsulfonyloxy)phenyl] 2,2-dimethylpropanoate has a molecular weight of 560.63 g/mol, XLogP of 6.83, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,2-dimethylpropanoyloxy)-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-(trifluoromethylsulfonyloxy)phenyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 154722033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).