methyl (3S,4S,5R)-3,4,5-triacetyloxy-6-[[(2R,3S,4S,5R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methoxy]oxane-2-carboxylate

C27H36O19 — CID 168814831

About methyl (3S,4S,5R)-3,4,5-triacetyloxy-6-[[(2R,3S,4S,5R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methoxy]oxane-2-carboxylate

methyl (3S,4S,5R)-3,4,5-triacetyloxy-6-[[(2R,3S,4S,5R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methoxy]oxane-2-carboxylate (PubChem CID 168814831) has the molecular formula C27H36O19 and a molecular weight of 664.57 g/mol. Its IUPAC name is methyl (3S,4S,5R)-3,4,5-triacetyloxy-6-[[(2R,3S,4S,5R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methoxy]oxane-2-carboxylate.

Molecular Properties

• Compound Name: methyl (3S,4S,5R)-3,4,5-triacetyloxy-6-[[(2R,3S,4S,5R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methoxy]oxane-2-carboxylate
• PubChem CID: 168814831
• Molecular Formula: C27H36O19
• Molecular Weight: 664.57 g/mol
• Exact Mass: 664.19
• IUPAC Name: methyl (3S,4S,5R)-3,4,5-triacetyloxy-6-[[(2R,3S,4S,5R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methoxy]oxane-2-carboxylate
• SMILES: COC(=O)C1OC(OC[C@H]2O[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C27H36O19/c1-10(28)38-18-17(45-27(44-16(7)34)24(43-15(6)33)19(18)39-11(2)29)9-37-26-23(42-14(5)32)21(41-13(4)31)20(40-12(3)30)22(46-26)25(35)36-8/h17-24,26-27H,9H2,1-8H3/t17-,18+,19+,20+,21+,22?,23-,24-,26?,27-/m1/s1
• InChIKey: ZWYFLRUKOVCALH-AGQXCULPSA-N
• XLogP: -1.22
• TPSA: 238.09 Ų
• H-Bond Acceptors: 19
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.57
LogP ≤ 5	-1.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (3S,4S,5R)-3,4,5-triacetyloxy-6-[[(2R,3S,4S,5R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methoxy]oxane-2-carboxylate?

The IUPAC name of methyl (3S,4S,5R)-3,4,5-triacetyloxy-6-[[(2R,3S,4S,5R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methoxy]oxane-2-carboxylate (CID 168814831) is methyl (3S,4S,5R)-3,4,5-triacetyloxy-6-[[(2R,3S,4S,5R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methoxy]oxane-2-carboxylate.

What is the SMILES notation for methyl (3S,4S,5R)-3,4,5-triacetyloxy-6-[[(2R,3S,4S,5R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methoxy]oxane-2-carboxylate?

The canonical SMILES for methyl (3S,4S,5R)-3,4,5-triacetyloxy-6-[[(2R,3S,4S,5R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methoxy]oxane-2-carboxylate is COC(=O)C1OC(OC[C@H]2O[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of methyl (3S,4S,5R)-3,4,5-triacetyloxy-6-[[(2R,3S,4S,5R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methoxy]oxane-2-carboxylate?

The InChIKey is ZWYFLRUKOVCALH-AGQXCULPSA-N. The full InChI is InChI=1S/C27H36O19/c1-10(28)38-18-17(45-27(44-16(7)34)24(43-15(6)33)19(18)39-11(2)29)9-37-26-23(42-14(5)32)21(41-13(4)31)20(40-12(3)30)22(46-26)25(35)36-8/h17-24,26-27H,9H2,1-8H3/t17-,18+,19+,20+,21+,22?,23-,24-,26?,27-/m1/s1.

What are the key properties of methyl (3S,4S,5R)-3,4,5-triacetyloxy-6-[[(2R,3S,4S,5R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methoxy]oxane-2-carboxylate?

methyl (3S,4S,5R)-3,4,5-triacetyloxy-6-[[(2R,3S,4S,5R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methoxy]oxane-2-carboxylate has a molecular weight of 664.57 g/mol, XLogP of -1.22, 11 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S,4S,5R)-3,4,5-triacetyloxy-6-[[(2R,3S,4S,5R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methoxy]oxane-2-carboxylate is sourced from PubChem (CID 168814831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).