[4-[[2-methyl-5-[(3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]methyl]phenyl] trifluoromethanesulfonate

C49H47F3O8S — CID 89139340

IUPAC[4-[[2-methyl-5-[(3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]methyl]phenyl] trifluoromethanesulfonate
SMILESCc1ccc(C2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)C2OCc2ccccc2)cc1Cc1ccc(OS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C49H47F3O8S/c1-35-22-25-41(29-42(35)28-36-23-26-43(27-24-36)60-61(53,54)49(50,51)52)45-47(57-32-39-18-10-4-11-19-39)48(58-33-40-20-12-5-13-21-40)46(56-31-38-16-8-3-9-17-38)44(59-45)34-55-30-37-14-6-2-7-15-37/h2-27,29,44-48H,28,30-34H2,1H3/t44-,45?,46-,47?,48+/m1/s1
InChIKeyKRDJWPNHYSDKLQ-LKLXBYQDSA-N
MW852.97 g/mol
LogP10.23
Rot. Bonds18

About [4-[[2-methyl-5-[(3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]methyl]phenyl] trifluoromethanesulfonate

[4-[[2-methyl-5-[(3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]methyl]phenyl] trifluoromethanesulfonate (PubChem CID 89139340) has the molecular formula C49H47F3O8S and a molecular weight of 852.97 g/mol. Its IUPAC name is [4-[[2-methyl-5-[(3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]methyl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-[[2-methyl-5-[(3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]methyl]phenyl] trifluoromethanesulfonate
PubChem CID89139340
Molecular FormulaC49H47F3O8S
Molecular Weight852.97 g/mol
Exact Mass852.29
IUPAC Name[4-[[2-methyl-5-[(3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]methyl]phenyl] trifluoromethanesulfonate
SMILESCc1ccc(C2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)C2OCc2ccccc2)cc1Cc1ccc(OS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C49H47F3O8S/c1-35-22-25-41(29-42(35)28-36-23-26-43(27-24-36)60-61(53,54)49(50,51)52)45-47(57-32-39-18-10-4-11-19-39)48(58-33-40-20-12-5-13-21-40)46(56-31-38-16-8-3-9-17-38)44(59-45)34-55-30-37-14-6-2-7-15-37/h2-27,29,44-48H,28,30-34H2,1H3/t44-,45?,46-,47?,48+/m1/s1
InChIKeyKRDJWPNHYSDKLQ-LKLXBYQDSA-N
XLogP10.23
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500852.97
LogP ≤ 510.23
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'}

Analyze [4-[[2-methyl-5-[(3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]methyl]phenyl] trifluoromethanesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[[2-methyl-5-[(3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]methyl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [4-[[2-methyl-5-[(3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]methyl]phenyl] trifluoromethanesulfonate (CID 89139340) is [4-[[2-methyl-5-[(3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]methyl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-[[2-methyl-5-[(3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]methyl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-[[2-methyl-5-[(3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]methyl]phenyl] trifluoromethanesulfonate is Cc1ccc(C2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)C2OCc2ccccc2)cc1Cc1ccc(OS(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of [4-[[2-methyl-5-[(3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]methyl]phenyl] trifluoromethanesulfonate?
The InChIKey is KRDJWPNHYSDKLQ-LKLXBYQDSA-N. The full InChI is InChI=1S/C49H47F3O8S/c1-35-22-25-41(29-42(35)28-36-23-26-43(27-24-36)60-61(53,54)49(50,51)52)45-47(57-32-39-18-10-4-11-19-39)48(58-33-40-20-12-5-13-21-40)46(56-31-38-16-8-3-9-17-38)44(59-45)34-55-30-37-14-6-2-7-15-37/h2-27,29,44-48H,28,30-34H2,1H3/t44-,45?,46-,47?,48+/m1/s1.
What are the key properties of [4-[[2-methyl-5-[(3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]methyl]phenyl] trifluoromethanesulfonate?
[4-[[2-methyl-5-[(3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]methyl]phenyl] trifluoromethanesulfonate has a molecular weight of 852.97 g/mol, XLogP of 10.23, 18 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-methyl-5-[(3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]methyl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 89139340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).