[(2R,3R,4S,5R,6R)-3-acetyloxy-4-(2,2-dimethylpropanoyloxy)-6-phenylmethoxy-5-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate

C26H35F3O11S — CID 10886610

IUPAC[(2R,3R,4S,5R,6R)-3-acetyloxy-4-(2,2-dimethylpropanoyloxy)-6-phenylmethoxy-5-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate
SMILESCC(=O)O[C@H]1[C@H](OC(=O)C(C)(C)C)[C@@H](OS(=O)(=O)C(F)(F)F)[C@H](OCc2ccccc2)O[C@@H]1COC(=O)C(C)(C)C
InChIInChI=1S/C26H35F3O11S/c1-15(30)37-18-17(14-36-22(31)24(2,3)4)38-21(35-13-16-11-9-8-10-12-16)20(40-41(33,34)26(27,28)29)19(18)39-23(32)25(5,6)7/h8-12,17-21H,13-14H2,1-7H3/t17-,18-,19+,20-,21-/m1/s1
InChIKeyOOKOXSNPNDVYCT-YMQHIKHWSA-N
MW612.62 g/mol
LogP3.64
Rot. Bonds9

About [(2R,3R,4S,5R,6R)-3-acetyloxy-4-(2,2-dimethylpropanoyloxy)-6-phenylmethoxy-5-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate

[(2R,3R,4S,5R,6R)-3-acetyloxy-4-(2,2-dimethylpropanoyloxy)-6-phenylmethoxy-5-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate (PubChem CID 10886610) has the molecular formula C26H35F3O11S and a molecular weight of 612.62 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-3-acetyloxy-4-(2,2-dimethylpropanoyloxy)-6-phenylmethoxy-5-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-3-acetyloxy-4-(2,2-dimethylpropanoyloxy)-6-phenylmethoxy-5-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate
PubChem CID10886610
Molecular FormulaC26H35F3O11S
Molecular Weight612.62 g/mol
Exact Mass612.19
IUPAC Name[(2R,3R,4S,5R,6R)-3-acetyloxy-4-(2,2-dimethylpropanoyloxy)-6-phenylmethoxy-5-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate
SMILESCC(=O)O[C@H]1[C@H](OC(=O)C(C)(C)C)[C@@H](OS(=O)(=O)C(F)(F)F)[C@H](OCc2ccccc2)O[C@@H]1COC(=O)C(C)(C)C
InChIInChI=1S/C26H35F3O11S/c1-15(30)37-18-17(14-36-22(31)24(2,3)4)38-21(35-13-16-11-9-8-10-12-16)20(40-41(33,34)26(27,28)29)19(18)39-23(32)25(5,6)7/h8-12,17-21H,13-14H2,1-7H3/t17-,18-,19+,20-,21-/m1/s1
InChIKeyOOKOXSNPNDVYCT-YMQHIKHWSA-N
XLogP3.64
TPSA140.73 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.62
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', '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 [(2R,3R,4S,5R,6R)-3-acetyloxy-4-(2,2-dimethylpropanoyloxy)-6-phenylmethoxy-5-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [(2R,3R,4S,5R,6R)-3-acetyloxy-4-(2,2-dimethylpropanoyloxy)-6-phenylmethoxy-5-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate (CID 10886610) is [(2R,3R,4S,5R,6R)-3-acetyloxy-4-(2,2-dimethylpropanoyloxy)-6-phenylmethoxy-5-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(2R,3R,4S,5R,6R)-3-acetyloxy-4-(2,2-dimethylpropanoyloxy)-6-phenylmethoxy-5-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [(2R,3R,4S,5R,6R)-3-acetyloxy-4-(2,2-dimethylpropanoyloxy)-6-phenylmethoxy-5-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate is CC(=O)O[C@H]1[C@H](OC(=O)C(C)(C)C)[C@@H](OS(=O)(=O)C(F)(F)F)[C@H](OCc2ccccc2)O[C@@H]1COC(=O)C(C)(C)C.
What is the InChIKey of [(2R,3R,4S,5R,6R)-3-acetyloxy-4-(2,2-dimethylpropanoyloxy)-6-phenylmethoxy-5-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is OOKOXSNPNDVYCT-YMQHIKHWSA-N. The full InChI is InChI=1S/C26H35F3O11S/c1-15(30)37-18-17(14-36-22(31)24(2,3)4)38-21(35-13-16-11-9-8-10-12-16)20(40-41(33,34)26(27,28)29)19(18)39-23(32)25(5,6)7/h8-12,17-21H,13-14H2,1-7H3/t17-,18-,19+,20-,21-/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-3-acetyloxy-4-(2,2-dimethylpropanoyloxy)-6-phenylmethoxy-5-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate?
[(2R,3R,4S,5R,6R)-3-acetyloxy-4-(2,2-dimethylpropanoyloxy)-6-phenylmethoxy-5-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 612.62 g/mol, XLogP of 3.64, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6R)-3-acetyloxy-4-(2,2-dimethylpropanoyloxy)-6-phenylmethoxy-5-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 10886610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).