[(2S,3R,4S,5R,6R)-2-methoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] trifluoromethanesulfonate

C29H31F3O8S — CID 134875695

IUPAC[(2S,3R,4S,5R,6R)-2-methoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] trifluoromethanesulfonate
SMILESCO[C@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C29H31F3O8S/c1-35-28-27(40-41(33,34)29(30,31)32)26(38-19-23-15-9-4-10-16-23)25(37-18-22-13-7-3-8-14-22)24(39-28)20-36-17-21-11-5-2-6-12-21/h2-16,24-28H,17-20H2,1H3/t24-,25-,26+,27-,28+/m1/s1
InChIKeyMKFMYAVNRXXNIF-DFLSAPQXSA-N
MW596.62 g/mol
LogP4.98
Rot. Bonds13

About [(2S,3R,4S,5R,6R)-2-methoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] trifluoromethanesulfonate

[(2S,3R,4S,5R,6R)-2-methoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] trifluoromethanesulfonate (PubChem CID 134875695) has the molecular formula C29H31F3O8S and a molecular weight of 596.62 g/mol. Its IUPAC name is [(2S,3R,4S,5R,6R)-2-methoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(2S,3R,4S,5R,6R)-2-methoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] trifluoromethanesulfonate
PubChem CID134875695
Molecular FormulaC29H31F3O8S
Molecular Weight596.62 g/mol
Exact Mass596.17
IUPAC Name[(2S,3R,4S,5R,6R)-2-methoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] trifluoromethanesulfonate
SMILESCO[C@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C29H31F3O8S/c1-35-28-27(40-41(33,34)29(30,31)32)26(38-19-23-15-9-4-10-16-23)25(37-18-22-13-7-3-8-14-22)24(39-28)20-36-17-21-11-5-2-6-12-21/h2-16,24-28H,17-20H2,1H3/t24-,25-,26+,27-,28+/m1/s1
InChIKeyMKFMYAVNRXXNIF-DFLSAPQXSA-N
XLogP4.98
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.62
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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 [(2S,3R,4S,5R,6R)-2-methoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] trifluoromethanesulfonate?
The IUPAC name of [(2S,3R,4S,5R,6R)-2-methoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] trifluoromethanesulfonate (CID 134875695) is [(2S,3R,4S,5R,6R)-2-methoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(2S,3R,4S,5R,6R)-2-methoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] trifluoromethanesulfonate?
The canonical SMILES for [(2S,3R,4S,5R,6R)-2-methoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] trifluoromethanesulfonate is CO[C@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [(2S,3R,4S,5R,6R)-2-methoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] trifluoromethanesulfonate?
The InChIKey is MKFMYAVNRXXNIF-DFLSAPQXSA-N. The full InChI is InChI=1S/C29H31F3O8S/c1-35-28-27(40-41(33,34)29(30,31)32)26(38-19-23-15-9-4-10-16-23)25(37-18-22-13-7-3-8-14-22)24(39-28)20-36-17-21-11-5-2-6-12-21/h2-16,24-28H,17-20H2,1H3/t24-,25-,26+,27-,28+/m1/s1.
What are the key properties of [(2S,3R,4S,5R,6R)-2-methoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] trifluoromethanesulfonate?
[(2S,3R,4S,5R,6R)-2-methoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] trifluoromethanesulfonate has a molecular weight of 596.62 g/mol, XLogP of 4.98, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5R,6R)-2-methoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] trifluoromethanesulfonate is sourced from PubChem (CID 134875695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).