methyl (3aR,4R,6S,7aS)-3-acetyl-6-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-2-oxo-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-6-carboxylate

C47H55NO18 — CID 102131692

About methyl (3aR,4R,6S,7aS)-3-acetyl-6-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-2-oxo-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-6-carboxylate

methyl (3aR,4R,6S,7aS)-3-acetyl-6-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-2-oxo-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-6-carboxylate (PubChem CID 102131692) has the molecular formula C47H55NO18 and a molecular weight of 921.95 g/mol. Its IUPAC name is methyl (3aR,4R,6S,7aS)-3-acetyl-6-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-2-oxo-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-6-carboxylate.

Molecular Properties

• Compound Name: methyl (3aR,4R,6S,7aS)-3-acetyl-6-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-2-oxo-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-6-carboxylate
• PubChem CID: 102131692
• Molecular Formula: C47H55NO18
• Molecular Weight: 921.95 g/mol
• Exact Mass: 921.34
• IUPAC Name: methyl (3aR,4R,6S,7aS)-3-acetyl-6-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-2-oxo-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-6-carboxylate
• SMILES: COC(=O)[C@]1(OC[C@H]2O[C@H](OC)[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)C[C@@H]2OC(=O)N(C(C)=O)[C@H]2[C@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O1
• InChI: InChI=1S/C47H55NO18/c1-28(49)48-38-35(65-46(48)54)22-47(45(53)56-6,66-41(38)40(63-31(4)52)36(62-30(3)51)26-57-29(2)50)61-27-37-39(58-23-32-16-10-7-11-17-32)42(59-24-33-18-12-8-13-19-33)43(44(55-5)64-37)60-25-34-20-14-9-15-21-34/h7-21,35-44H,22-27H2,1-6H3/t35-,36+,37+,38+,39+,40+,41+,42-,43+,44-,47-/m0/s1
• InChIKey: UDOAWCFNMDLBGR-HTOBJVQRSA-N
• XLogP: 3.95
• TPSA: 216.42 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 20
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	921.95
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (3aR,4R,6S,7aS)-3-acetyl-6-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-2-oxo-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-6-carboxylate?

The IUPAC name of methyl (3aR,4R,6S,7aS)-3-acetyl-6-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-2-oxo-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-6-carboxylate (CID 102131692) is methyl (3aR,4R,6S,7aS)-3-acetyl-6-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-2-oxo-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-6-carboxylate.

What is the SMILES notation for methyl (3aR,4R,6S,7aS)-3-acetyl-6-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-2-oxo-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-6-carboxylate?

The canonical SMILES for methyl (3aR,4R,6S,7aS)-3-acetyl-6-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-2-oxo-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-6-carboxylate is COC(=O)[C@]1(OC[C@H]2O[C@H](OC)[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)C[C@@H]2OC(=O)N(C(C)=O)[C@H]2[C@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O1.

What is the InChIKey of methyl (3aR,4R,6S,7aS)-3-acetyl-6-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-2-oxo-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-6-carboxylate?

The InChIKey is UDOAWCFNMDLBGR-HTOBJVQRSA-N. The full InChI is InChI=1S/C47H55NO18/c1-28(49)48-38-35(65-46(48)54)22-47(45(53)56-6,66-41(38)40(63-31(4)52)36(62-30(3)51)26-57-29(2)50)61-27-37-39(58-23-32-16-10-7-11-17-32)42(59-24-33-18-12-8-13-19-33)43(44(55-5)64-37)60-25-34-20-14-9-15-21-34/h7-21,35-44H,22-27H2,1-6H3/t35-,36+,37+,38+,39+,40+,41+,42-,43+,44-,47-/m0/s1.

What are the key properties of methyl (3aR,4R,6S,7aS)-3-acetyl-6-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-2-oxo-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-6-carboxylate?

methyl (3aR,4R,6S,7aS)-3-acetyl-6-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-2-oxo-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-6-carboxylate has a molecular weight of 921.95 g/mol, XLogP of 3.95, 20 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3aR,4R,6S,7aS)-3-acetyl-6-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-2-oxo-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-6-carboxylate is sourced from PubChem (CID 102131692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).