methyl (2R,3S,4S,5R,6R)-5-acetyloxy-6-[(2R,3S,4R,5R,6S)-2-(acetyloxymethyl)-5-azido-4-phenylmethoxy-6-prop-2-enoxyoxan-3-yl]oxy-3-[(4-methoxyphenyl)methoxy]-4-phenylmethoxyoxane-2-carboxylate

C42H49N3O14 — CID 10887338

About methyl (2R,3S,4S,5R,6R)-5-acetyloxy-6-[(2R,3S,4R,5R,6S)-2-(acetyloxymethyl)-5-azido-4-phenylmethoxy-6-prop-2-enoxyoxan-3-yl]oxy-3-[(4-methoxyphenyl)methoxy]-4-phenylmethoxyoxane-2-carboxylate

methyl (2R,3S,4S,5R,6R)-5-acetyloxy-6-[(2R,3S,4R,5R,6S)-2-(acetyloxymethyl)-5-azido-4-phenylmethoxy-6-prop-2-enoxyoxan-3-yl]oxy-3-[(4-methoxyphenyl)methoxy]-4-phenylmethoxyoxane-2-carboxylate (PubChem CID 10887338) has the molecular formula C42H49N3O14 and a molecular weight of 819.86 g/mol. Its IUPAC name is methyl (2R,3S,4S,5R,6R)-5-acetyloxy-6-[(2R,3S,4R,5R,6S)-2-(acetyloxymethyl)-5-azido-4-phenylmethoxy-6-prop-2-enoxyoxan-3-yl]oxy-3-[(4-methoxyphenyl)methoxy]-4-phenylmethoxyoxane-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2R,3S,4S,5R,6R)-5-acetyloxy-6-[(2R,3S,4R,5R,6S)-2-(acetyloxymethyl)-5-azido-4-phenylmethoxy-6-prop-2-enoxyoxan-3-yl]oxy-3-[(4-methoxyphenyl)methoxy]-4-phenylmethoxyoxane-2-carboxylate
• PubChem CID: 10887338
• Molecular Formula: C42H49N3O14
• Molecular Weight: 819.86 g/mol
• Exact Mass: 819.32
• IUPAC Name: methyl (2R,3S,4S,5R,6R)-5-acetyloxy-6-[(2R,3S,4R,5R,6S)-2-(acetyloxymethyl)-5-azido-4-phenylmethoxy-6-prop-2-enoxyoxan-3-yl]oxy-3-[(4-methoxyphenyl)methoxy]-4-phenylmethoxyoxane-2-carboxylate
• SMILES: C=CCO[C@H]1O[C@H](COC(C)=O)[C@@H](O[C@@H]2O[C@@H](C(=O)OC)[C@@H](OCc3ccc(OC)cc3)[C@H](OCc3ccccc3)[C@H]2OC(C)=O)[C@H](OCc2ccccc2)[C@H]1N=[N+]=[N-]
• InChI: InChI=1S/C42H49N3O14/c1-6-21-51-41-33(44-45-43)35(53-22-28-13-9-7-10-14-28)34(32(57-41)25-52-26(2)46)58-42-39(56-27(3)47)37(55-23-29-15-11-8-12-16-29)36(38(59-42)40(48)50-5)54-24-30-17-19-31(49-4)20-18-30/h6-20,32-39,41-42H,1,21-25H2,2-5H3/t32-,33-,34-,35-,36+,37+,38-,39-,41+,42-/m1/s1
• InChIKey: GIXVFRMPNQYUCW-HWNLGKFZSA-N
• XLogP: 5.14
• TPSA: 201.50 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 20
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	819.86
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S,4S,5R,6R)-5-acetyloxy-6-[(2R,3S,4R,5R,6S)-2-(acetyloxymethyl)-5-azido-4-phenylmethoxy-6-prop-2-enoxyoxan-3-yl]oxy-3-[(4-methoxyphenyl)methoxy]-4-phenylmethoxyoxane-2-carboxylate?

The IUPAC name of methyl (2R,3S,4S,5R,6R)-5-acetyloxy-6-[(2R,3S,4R,5R,6S)-2-(acetyloxymethyl)-5-azido-4-phenylmethoxy-6-prop-2-enoxyoxan-3-yl]oxy-3-[(4-methoxyphenyl)methoxy]-4-phenylmethoxyoxane-2-carboxylate (CID 10887338) is methyl (2R,3S,4S,5R,6R)-5-acetyloxy-6-[(2R,3S,4R,5R,6S)-2-(acetyloxymethyl)-5-azido-4-phenylmethoxy-6-prop-2-enoxyoxan-3-yl]oxy-3-[(4-methoxyphenyl)methoxy]-4-phenylmethoxyoxane-2-carboxylate.

What is the SMILES notation for methyl (2R,3S,4S,5R,6R)-5-acetyloxy-6-[(2R,3S,4R,5R,6S)-2-(acetyloxymethyl)-5-azido-4-phenylmethoxy-6-prop-2-enoxyoxan-3-yl]oxy-3-[(4-methoxyphenyl)methoxy]-4-phenylmethoxyoxane-2-carboxylate?

The canonical SMILES for methyl (2R,3S,4S,5R,6R)-5-acetyloxy-6-[(2R,3S,4R,5R,6S)-2-(acetyloxymethyl)-5-azido-4-phenylmethoxy-6-prop-2-enoxyoxan-3-yl]oxy-3-[(4-methoxyphenyl)methoxy]-4-phenylmethoxyoxane-2-carboxylate is C=CCO[C@H]1O[C@H](COC(C)=O)[C@@H](O[C@@H]2O[C@@H](C(=O)OC)[C@@H](OCc3ccc(OC)cc3)[C@H](OCc3ccccc3)[C@H]2OC(C)=O)[C@H](OCc2ccccc2)[C@H]1N=[N+]=[N-].

What is the InChIKey of methyl (2R,3S,4S,5R,6R)-5-acetyloxy-6-[(2R,3S,4R,5R,6S)-2-(acetyloxymethyl)-5-azido-4-phenylmethoxy-6-prop-2-enoxyoxan-3-yl]oxy-3-[(4-methoxyphenyl)methoxy]-4-phenylmethoxyoxane-2-carboxylate?

The InChIKey is GIXVFRMPNQYUCW-HWNLGKFZSA-N. The full InChI is InChI=1S/C42H49N3O14/c1-6-21-51-41-33(44-45-43)35(53-22-28-13-9-7-10-14-28)34(32(57-41)25-52-26(2)46)58-42-39(56-27(3)47)37(55-23-29-15-11-8-12-16-29)36(38(59-42)40(48)50-5)54-24-30-17-19-31(49-4)20-18-30/h6-20,32-39,41-42H,1,21-25H2,2-5H3/t32-,33-,34-,35-,36+,37+,38-,39-,41+,42-/m1/s1.

What are the key properties of methyl (2R,3S,4S,5R,6R)-5-acetyloxy-6-[(2R,3S,4R,5R,6S)-2-(acetyloxymethyl)-5-azido-4-phenylmethoxy-6-prop-2-enoxyoxan-3-yl]oxy-3-[(4-methoxyphenyl)methoxy]-4-phenylmethoxyoxane-2-carboxylate?

methyl (2R,3S,4S,5R,6R)-5-acetyloxy-6-[(2R,3S,4R,5R,6S)-2-(acetyloxymethyl)-5-azido-4-phenylmethoxy-6-prop-2-enoxyoxan-3-yl]oxy-3-[(4-methoxyphenyl)methoxy]-4-phenylmethoxyoxane-2-carboxylate has a molecular weight of 819.86 g/mol, XLogP of 5.14, 20 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R,3S,4S,5R,6R)-5-acetyloxy-6-[(2R,3S,4R,5R,6S)-2-(acetyloxymethyl)-5-azido-4-phenylmethoxy-6-prop-2-enoxyoxan-3-yl]oxy-3-[(4-methoxyphenyl)methoxy]-4-phenylmethoxyoxane-2-carboxylate is sourced from PubChem (CID 10887338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).