benzyl (3S)-3-methyl-3-[2-[(1R,5R)-1-methyl-2-methylidene-3-oxo-5-propan-2-ylcyclopentyl]ethyl]-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate

C28H35F3O6S — CID 11984368

IUPACbenzyl (3S)-3-methyl-3-[2-[(1R,5R)-1-methyl-2-methylidene-3-oxo-5-propan-2-ylcyclopentyl]ethyl]-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate
SMILESC=C1C(=O)C[C@H](C(C)C)[C@@]1(C)CC[C@]1(C)CCCC(C(=O)OCc2ccccc2)=C1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C28H35F3O6S/c1-18(2)22-16-23(32)19(3)27(22,5)15-14-26(4)13-9-12-21(24(26)37-38(34,35)28(29,30)31)25(33)36-17-20-10-7-6-8-11-20/h6-8,10-11,18,22H,3,9,12-17H2,1-2,4-5H3/t22-,26+,27+/m1/s1
InChIKeyUADWOTCHSJCESJ-ICTDUYRTSA-N
MW556.64 g/mol
LogP6.63
Rot. Bonds9

About benzyl (3S)-3-methyl-3-[2-[(1R,5R)-1-methyl-2-methylidene-3-oxo-5-propan-2-ylcyclopentyl]ethyl]-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate

benzyl (3S)-3-methyl-3-[2-[(1R,5R)-1-methyl-2-methylidene-3-oxo-5-propan-2-ylcyclopentyl]ethyl]-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate (PubChem CID 11984368) has the molecular formula C28H35F3O6S and a molecular weight of 556.64 g/mol. Its IUPAC name is benzyl (3S)-3-methyl-3-[2-[(1R,5R)-1-methyl-2-methylidene-3-oxo-5-propan-2-ylcyclopentyl]ethyl]-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3S)-3-methyl-3-[2-[(1R,5R)-1-methyl-2-methylidene-3-oxo-5-propan-2-ylcyclopentyl]ethyl]-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate
PubChem CID11984368
Molecular FormulaC28H35F3O6S
Molecular Weight556.64 g/mol
Exact Mass556.21
IUPAC Namebenzyl (3S)-3-methyl-3-[2-[(1R,5R)-1-methyl-2-methylidene-3-oxo-5-propan-2-ylcyclopentyl]ethyl]-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate
SMILESC=C1C(=O)C[C@H](C(C)C)[C@@]1(C)CC[C@]1(C)CCCC(C(=O)OCc2ccccc2)=C1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C28H35F3O6S/c1-18(2)22-16-23(32)19(3)27(22,5)15-14-26(4)13-9-12-21(24(26)37-38(34,35)28(29,30)31)25(33)36-17-20-10-7-6-8-11-20/h6-8,10-11,18,22H,3,9,12-17H2,1-2,4-5H3/t22-,26+,27+/m1/s1
InChIKeyUADWOTCHSJCESJ-ICTDUYRTSA-N
XLogP6.63
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.64
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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 benzyl (3S)-3-methyl-3-[2-[(1R,5R)-1-methyl-2-methylidene-3-oxo-5-propan-2-ylcyclopentyl]ethyl]-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate?
The IUPAC name of benzyl (3S)-3-methyl-3-[2-[(1R,5R)-1-methyl-2-methylidene-3-oxo-5-propan-2-ylcyclopentyl]ethyl]-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate (CID 11984368) is benzyl (3S)-3-methyl-3-[2-[(1R,5R)-1-methyl-2-methylidene-3-oxo-5-propan-2-ylcyclopentyl]ethyl]-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate.
What is the SMILES notation for benzyl (3S)-3-methyl-3-[2-[(1R,5R)-1-methyl-2-methylidene-3-oxo-5-propan-2-ylcyclopentyl]ethyl]-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate?
The canonical SMILES for benzyl (3S)-3-methyl-3-[2-[(1R,5R)-1-methyl-2-methylidene-3-oxo-5-propan-2-ylcyclopentyl]ethyl]-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate is C=C1C(=O)C[C@H](C(C)C)[C@@]1(C)CC[C@]1(C)CCCC(C(=O)OCc2ccccc2)=C1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of benzyl (3S)-3-methyl-3-[2-[(1R,5R)-1-methyl-2-methylidene-3-oxo-5-propan-2-ylcyclopentyl]ethyl]-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate?
The InChIKey is UADWOTCHSJCESJ-ICTDUYRTSA-N. The full InChI is InChI=1S/C28H35F3O6S/c1-18(2)22-16-23(32)19(3)27(22,5)15-14-26(4)13-9-12-21(24(26)37-38(34,35)28(29,30)31)25(33)36-17-20-10-7-6-8-11-20/h6-8,10-11,18,22H,3,9,12-17H2,1-2,4-5H3/t22-,26+,27+/m1/s1.
What are the key properties of benzyl (3S)-3-methyl-3-[2-[(1R,5R)-1-methyl-2-methylidene-3-oxo-5-propan-2-ylcyclopentyl]ethyl]-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate?
benzyl (3S)-3-methyl-3-[2-[(1R,5R)-1-methyl-2-methylidene-3-oxo-5-propan-2-ylcyclopentyl]ethyl]-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate has a molecular weight of 556.64 g/mol, XLogP of 6.63, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S)-3-methyl-3-[2-[(1R,5R)-1-methyl-2-methylidene-3-oxo-5-propan-2-ylcyclopentyl]ethyl]-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate is sourced from PubChem (CID 11984368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).