[(Z)-[(3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ylidene]amino] methanesulfonate

C35H37NO8S — CID 14428692

IUPAC[(Z)-[(3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ylidene]amino] methanesulfonate
SMILESCS(=O)(=O)O/N=C1\O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C35H37NO8S/c1-45(37,38)44-36-35-34(42-25-30-20-12-5-13-21-30)33(41-24-29-18-10-4-11-19-29)32(40-23-28-16-8-3-9-17-28)31(43-35)26-39-22-27-14-6-2-7-15-27/h2-21,31-34H,22-26H2,1H3/b36-35-/t31-,32+,33+,34-/m1/s1
InChIKeyMWVOPLFRLMXOMG-DSRJSBKWSA-N
MW631.75 g/mol
LogP5.65
Rot. Bonds15

About [(Z)-[(3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ylidene]amino] methanesulfonate

[(Z)-[(3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ylidene]amino] methanesulfonate (PubChem CID 14428692) has the molecular formula C35H37NO8S and a molecular weight of 631.75 g/mol. Its IUPAC name is [(Z)-[(3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ylidene]amino] methanesulfonate.

Molecular Properties

Compound Name[(Z)-[(3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ylidene]amino] methanesulfonate
PubChem CID14428692
Molecular FormulaC35H37NO8S
Molecular Weight631.75 g/mol
Exact Mass631.22
IUPAC Name[(Z)-[(3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ylidene]amino] methanesulfonate
SMILESCS(=O)(=O)O/N=C1\O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C35H37NO8S/c1-45(37,38)44-36-35-34(42-25-30-20-12-5-13-21-30)33(41-24-29-18-10-4-11-19-29)32(40-23-28-16-8-3-9-17-28)31(43-35)26-39-22-27-14-6-2-7-15-27/h2-21,31-34H,22-26H2,1H3/b36-35-/t31-,32+,33+,34-/m1/s1
InChIKeyMWVOPLFRLMXOMG-DSRJSBKWSA-N
XLogP5.65
TPSA101.88 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.75
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(Z)-[(3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ylidene]amino] methanesulfonate?
The IUPAC name of [(Z)-[(3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ylidene]amino] methanesulfonate (CID 14428692) is [(Z)-[(3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ylidene]amino] methanesulfonate.
What is the SMILES notation for [(Z)-[(3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ylidene]amino] methanesulfonate?
The canonical SMILES for [(Z)-[(3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ylidene]amino] methanesulfonate is CS(=O)(=O)O/N=C1\O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of [(Z)-[(3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ylidene]amino] methanesulfonate?
The InChIKey is MWVOPLFRLMXOMG-DSRJSBKWSA-N. The full InChI is InChI=1S/C35H37NO8S/c1-45(37,38)44-36-35-34(42-25-30-20-12-5-13-21-30)33(41-24-29-18-10-4-11-19-29)32(40-23-28-16-8-3-9-17-28)31(43-35)26-39-22-27-14-6-2-7-15-27/h2-21,31-34H,22-26H2,1H3/b36-35-/t31-,32+,33+,34-/m1/s1.
What are the key properties of [(Z)-[(3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ylidene]amino] methanesulfonate?
[(Z)-[(3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ylidene]amino] methanesulfonate has a molecular weight of 631.75 g/mol, XLogP of 5.65, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[(3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ylidene]amino] methanesulfonate is sourced from PubChem (CID 14428692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).