[(2R,3R,4S,5R,6S)-6-[(2R,3R,4S,5R)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-prop-2-enoxyoxan-3-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl 2-methylbenzenesulfonate

C64H68O13S — CID 87290316

About [(2R,3R,4S,5R,6S)-6-[(2R,3R,4S,5R)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-prop-2-enoxyoxan-3-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl 2-methylbenzenesulfonate

[(2R,3R,4S,5R,6S)-6-[(2R,3R,4S,5R)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-prop-2-enoxyoxan-3-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl 2-methylbenzenesulfonate (PubChem CID 87290316) has the molecular formula C64H68O13S and a molecular weight of 1077.30 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-6-[(2R,3R,4S,5R)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-prop-2-enoxyoxan-3-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl 2-methylbenzenesulfonate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6S)-6-[(2R,3R,4S,5R)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-prop-2-enoxyoxan-3-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl 2-methylbenzenesulfonate
• PubChem CID: 87290316
• Molecular Formula: C64H68O13S
• Molecular Weight: 1077.30 g/mol
• Exact Mass: 1076.44
• IUPAC Name: [(2R,3R,4S,5R,6S)-6-[(2R,3R,4S,5R)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-prop-2-enoxyoxan-3-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl 2-methylbenzenesulfonate
• SMILES: C=CCOC1O[C@H](COCc2ccccc2)[C@@H](O[C@@H]2O[C@H](COS(=O)(=O)c3ccccc3C)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
• InChI: InChI=1S/C64H68O13S/c1-3-38-68-63-61(72-43-52-33-18-8-19-34-52)60(71-42-51-31-16-7-17-32-51)58(54(75-63)45-67-39-48-25-10-4-11-26-48)77-64-62(73-44-53-35-20-9-21-36-53)59(70-41-50-29-14-6-15-30-50)57(69-40-49-27-12-5-13-28-49)55(76-64)46-74-78(65,66)56-37-23-22-24-47(56)2/h3-37,54-55,57-64H,1,38-46H2,2H3/t54-,55-,57-,58-,59+,60+,61-,62-,63?,64+/m1/s1
• InChIKey: YNEVQUQHFYBANP-FWBGLFMSSA-N
• XLogP: 10.88
• TPSA: 135.67 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 28
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1077.30
LogP ≤ 5	10.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-6-[(2R,3R,4S,5R)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-prop-2-enoxyoxan-3-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl 2-methylbenzenesulfonate?

The IUPAC name of [(2R,3R,4S,5R,6S)-6-[(2R,3R,4S,5R)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-prop-2-enoxyoxan-3-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl 2-methylbenzenesulfonate (CID 87290316) is [(2R,3R,4S,5R,6S)-6-[(2R,3R,4S,5R)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-prop-2-enoxyoxan-3-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl 2-methylbenzenesulfonate.

What is the SMILES notation for [(2R,3R,4S,5R,6S)-6-[(2R,3R,4S,5R)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-prop-2-enoxyoxan-3-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl 2-methylbenzenesulfonate?

The canonical SMILES for [(2R,3R,4S,5R,6S)-6-[(2R,3R,4S,5R)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-prop-2-enoxyoxan-3-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl 2-methylbenzenesulfonate is C=CCOC1O[C@H](COCc2ccccc2)[C@@H](O[C@@H]2O[C@H](COS(=O)(=O)c3ccccc3C)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.

What is the InChIKey of [(2R,3R,4S,5R,6S)-6-[(2R,3R,4S,5R)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-prop-2-enoxyoxan-3-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl 2-methylbenzenesulfonate?

The InChIKey is YNEVQUQHFYBANP-FWBGLFMSSA-N. The full InChI is InChI=1S/C64H68O13S/c1-3-38-68-63-61(72-43-52-33-18-8-19-34-52)60(71-42-51-31-16-7-17-32-51)58(54(75-63)45-67-39-48-25-10-4-11-26-48)77-64-62(73-44-53-35-20-9-21-36-53)59(70-41-50-29-14-6-15-30-50)57(69-40-49-27-12-5-13-28-49)55(76-64)46-74-78(65,66)56-37-23-22-24-47(56)2/h3-37,54-55,57-64H,1,38-46H2,2H3/t54-,55-,57-,58-,59+,60+,61-,62-,63?,64+/m1/s1.

What are the key properties of [(2R,3R,4S,5R,6S)-6-[(2R,3R,4S,5R)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-prop-2-enoxyoxan-3-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl 2-methylbenzenesulfonate?

[(2R,3R,4S,5R,6S)-6-[(2R,3R,4S,5R)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-prop-2-enoxyoxan-3-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl 2-methylbenzenesulfonate has a molecular weight of 1077.30 g/mol, XLogP of 10.88, 28 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6S)-6-[(2R,3R,4S,5R)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-prop-2-enoxyoxan-3-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl 2-methylbenzenesulfonate is sourced from PubChem (CID 87290316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).