benzyl (3S,5R,6R)-6-[(3R,6S)-4,6-diacetyloxy-2-(acetyloxymethyl)-5-phenylmethoxyoxan-3-yl]oxy-3-hydroxy-4,5-dimethoxyoxane-2-carboxylate

C34H42O15 — CID 90893342

About benzyl (3S,5R,6R)-6-[(3R,6S)-4,6-diacetyloxy-2-(acetyloxymethyl)-5-phenylmethoxyoxan-3-yl]oxy-3-hydroxy-4,5-dimethoxyoxane-2-carboxylate

benzyl (3S,5R,6R)-6-[(3R,6S)-4,6-diacetyloxy-2-(acetyloxymethyl)-5-phenylmethoxyoxan-3-yl]oxy-3-hydroxy-4,5-dimethoxyoxane-2-carboxylate (PubChem CID 90893342) has the molecular formula C34H42O15 and a molecular weight of 690.70 g/mol. Its IUPAC name is benzyl (3S,5R,6R)-6-[(3R,6S)-4,6-diacetyloxy-2-(acetyloxymethyl)-5-phenylmethoxyoxan-3-yl]oxy-3-hydroxy-4,5-dimethoxyoxane-2-carboxylate.

Molecular Properties

• Compound Name: benzyl (3S,5R,6R)-6-[(3R,6S)-4,6-diacetyloxy-2-(acetyloxymethyl)-5-phenylmethoxyoxan-3-yl]oxy-3-hydroxy-4,5-dimethoxyoxane-2-carboxylate
• PubChem CID: 90893342
• Molecular Formula: C34H42O15
• Molecular Weight: 690.70 g/mol
• Exact Mass: 690.25
• IUPAC Name: benzyl (3S,5R,6R)-6-[(3R,6S)-4,6-diacetyloxy-2-(acetyloxymethyl)-5-phenylmethoxyoxan-3-yl]oxy-3-hydroxy-4,5-dimethoxyoxane-2-carboxylate
• SMILES: COC1[C@H](O)C(C(=O)OCc2ccccc2)O[C@@H](O[C@@H]2C(COC(C)=O)O[C@@H](OC(C)=O)C(OCc3ccccc3)C2OC(C)=O)[C@@H]1OC
• InChI: InChI=1S/C34H42O15/c1-19(35)42-18-24-26(29(45-20(2)36)31(34(47-24)46-21(3)37)43-16-22-12-8-6-9-13-22)48-33-30(41-5)27(40-4)25(38)28(49-33)32(39)44-17-23-14-10-7-11-15-23/h6-15,24-31,33-34,38H,16-18H2,1-5H3/t24?,25-,26+,27?,28?,29?,30+,31?,33+,34+/m0/s1
• InChIKey: VDTGMVUCTPPMTL-SYIBJBJASA-N
• XLogP: 1.60
• TPSA: 180.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.70
LogP ≤ 5	1.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl (3S,5R,6R)-6-[(3R,6S)-4,6-diacetyloxy-2-(acetyloxymethyl)-5-phenylmethoxyoxan-3-yl]oxy-3-hydroxy-4,5-dimethoxyoxane-2-carboxylate?

The IUPAC name of benzyl (3S,5R,6R)-6-[(3R,6S)-4,6-diacetyloxy-2-(acetyloxymethyl)-5-phenylmethoxyoxan-3-yl]oxy-3-hydroxy-4,5-dimethoxyoxane-2-carboxylate (CID 90893342) is benzyl (3S,5R,6R)-6-[(3R,6S)-4,6-diacetyloxy-2-(acetyloxymethyl)-5-phenylmethoxyoxan-3-yl]oxy-3-hydroxy-4,5-dimethoxyoxane-2-carboxylate.

What is the SMILES notation for benzyl (3S,5R,6R)-6-[(3R,6S)-4,6-diacetyloxy-2-(acetyloxymethyl)-5-phenylmethoxyoxan-3-yl]oxy-3-hydroxy-4,5-dimethoxyoxane-2-carboxylate?

The canonical SMILES for benzyl (3S,5R,6R)-6-[(3R,6S)-4,6-diacetyloxy-2-(acetyloxymethyl)-5-phenylmethoxyoxan-3-yl]oxy-3-hydroxy-4,5-dimethoxyoxane-2-carboxylate is COC1[C@H](O)C(C(=O)OCc2ccccc2)O[C@@H](O[C@@H]2C(COC(C)=O)O[C@@H](OC(C)=O)C(OCc3ccccc3)C2OC(C)=O)[C@@H]1OC.

What is the InChIKey of benzyl (3S,5R,6R)-6-[(3R,6S)-4,6-diacetyloxy-2-(acetyloxymethyl)-5-phenylmethoxyoxan-3-yl]oxy-3-hydroxy-4,5-dimethoxyoxane-2-carboxylate?

The InChIKey is VDTGMVUCTPPMTL-SYIBJBJASA-N. The full InChI is InChI=1S/C34H42O15/c1-19(35)42-18-24-26(29(45-20(2)36)31(34(47-24)46-21(3)37)43-16-22-12-8-6-9-13-22)48-33-30(41-5)27(40-4)25(38)28(49-33)32(39)44-17-23-14-10-7-11-15-23/h6-15,24-31,33-34,38H,16-18H2,1-5H3/t24?,25-,26+,27?,28?,29?,30+,31?,33+,34+/m0/s1.

What are the key properties of benzyl (3S,5R,6R)-6-[(3R,6S)-4,6-diacetyloxy-2-(acetyloxymethyl)-5-phenylmethoxyoxan-3-yl]oxy-3-hydroxy-4,5-dimethoxyoxane-2-carboxylate?

benzyl (3S,5R,6R)-6-[(3R,6S)-4,6-diacetyloxy-2-(acetyloxymethyl)-5-phenylmethoxyoxan-3-yl]oxy-3-hydroxy-4,5-dimethoxyoxane-2-carboxylate has a molecular weight of 690.70 g/mol, XLogP of 1.60, 14 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (3S,5R,6R)-6-[(3R,6S)-4,6-diacetyloxy-2-(acetyloxymethyl)-5-phenylmethoxyoxan-3-yl]oxy-3-hydroxy-4,5-dimethoxyoxane-2-carboxylate is sourced from PubChem (CID 90893342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).