methyl (6S)-3-ethyl-4,5-dihydroxy-6-[[(6R)-4-hydroxy-5-(2-hydroxyacetyl)oxy-2-methoxycarbonyl-6-(methoxymethyl)oxan-3-yl]methoxymethyl]oxane-2-carboxylate

C22H36O14 — CID 59704293

About methyl (6S)-3-ethyl-4,5-dihydroxy-6-[[(6R)-4-hydroxy-5-(2-hydroxyacetyl)oxy-2-methoxycarbonyl-6-(methoxymethyl)oxan-3-yl]methoxymethyl]oxane-2-carboxylate

methyl (6S)-3-ethyl-4,5-dihydroxy-6-[[(6R)-4-hydroxy-5-(2-hydroxyacetyl)oxy-2-methoxycarbonyl-6-(methoxymethyl)oxan-3-yl]methoxymethyl]oxane-2-carboxylate (PubChem CID 59704293) has the molecular formula C22H36O14 and a molecular weight of 524.52 g/mol. Its IUPAC name is methyl (6S)-3-ethyl-4,5-dihydroxy-6-[[(6R)-4-hydroxy-5-(2-hydroxyacetyl)oxy-2-methoxycarbonyl-6-(methoxymethyl)oxan-3-yl]methoxymethyl]oxane-2-carboxylate.

Molecular Properties

• Compound Name: methyl (6S)-3-ethyl-4,5-dihydroxy-6-[[(6R)-4-hydroxy-5-(2-hydroxyacetyl)oxy-2-methoxycarbonyl-6-(methoxymethyl)oxan-3-yl]methoxymethyl]oxane-2-carboxylate
• PubChem CID: 59704293
• Molecular Formula: C22H36O14
• Molecular Weight: 524.52 g/mol
• Exact Mass: 524.21
• IUPAC Name: methyl (6S)-3-ethyl-4,5-dihydroxy-6-[[(6R)-4-hydroxy-5-(2-hydroxyacetyl)oxy-2-methoxycarbonyl-6-(methoxymethyl)oxan-3-yl]methoxymethyl]oxane-2-carboxylate
• SMILES: CCC1C(C(=O)OC)O[C@@H](COCC2C(C(=O)OC)O[C@H](COC)C(OC(=O)CO)C2O)C(O)C1O
• InChI: InChI=1S/C22H36O14/c1-5-10-15(25)17(27)12(34-18(10)21(28)31-3)9-33-7-11-16(26)20(36-14(24)6-23)13(8-30-2)35-19(11)22(29)32-4/h10-13,15-20,23,25-27H,5-9H2,1-4H3/t10?,11?,12-,13+,15?,16?,17?,18?,19?,20?/m0/s1
• InChIKey: CDXJJRQGNGMEMJ-LBKXXEJWSA-N
• XLogP: -2.84
• TPSA: 196.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.52
LogP ≤ 5	-2.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (6S)-3-ethyl-4,5-dihydroxy-6-[[(6R)-4-hydroxy-5-(2-hydroxyacetyl)oxy-2-methoxycarbonyl-6-(methoxymethyl)oxan-3-yl]methoxymethyl]oxane-2-carboxylate?

The IUPAC name of methyl (6S)-3-ethyl-4,5-dihydroxy-6-[[(6R)-4-hydroxy-5-(2-hydroxyacetyl)oxy-2-methoxycarbonyl-6-(methoxymethyl)oxan-3-yl]methoxymethyl]oxane-2-carboxylate (CID 59704293) is methyl (6S)-3-ethyl-4,5-dihydroxy-6-[[(6R)-4-hydroxy-5-(2-hydroxyacetyl)oxy-2-methoxycarbonyl-6-(methoxymethyl)oxan-3-yl]methoxymethyl]oxane-2-carboxylate.

What is the SMILES notation for methyl (6S)-3-ethyl-4,5-dihydroxy-6-[[(6R)-4-hydroxy-5-(2-hydroxyacetyl)oxy-2-methoxycarbonyl-6-(methoxymethyl)oxan-3-yl]methoxymethyl]oxane-2-carboxylate?

The canonical SMILES for methyl (6S)-3-ethyl-4,5-dihydroxy-6-[[(6R)-4-hydroxy-5-(2-hydroxyacetyl)oxy-2-methoxycarbonyl-6-(methoxymethyl)oxan-3-yl]methoxymethyl]oxane-2-carboxylate is CCC1C(C(=O)OC)O[C@@H](COCC2C(C(=O)OC)O[C@H](COC)C(OC(=O)CO)C2O)C(O)C1O.

What is the InChIKey of methyl (6S)-3-ethyl-4,5-dihydroxy-6-[[(6R)-4-hydroxy-5-(2-hydroxyacetyl)oxy-2-methoxycarbonyl-6-(methoxymethyl)oxan-3-yl]methoxymethyl]oxane-2-carboxylate?

The InChIKey is CDXJJRQGNGMEMJ-LBKXXEJWSA-N. The full InChI is InChI=1S/C22H36O14/c1-5-10-15(25)17(27)12(34-18(10)21(28)31-3)9-33-7-11-16(26)20(36-14(24)6-23)13(8-30-2)35-19(11)22(29)32-4/h10-13,15-20,23,25-27H,5-9H2,1-4H3/t10?,11?,12-,13+,15?,16?,17?,18?,19?,20?/m0/s1.

What are the key properties of methyl (6S)-3-ethyl-4,5-dihydroxy-6-[[(6R)-4-hydroxy-5-(2-hydroxyacetyl)oxy-2-methoxycarbonyl-6-(methoxymethyl)oxan-3-yl]methoxymethyl]oxane-2-carboxylate?

methyl (6S)-3-ethyl-4,5-dihydroxy-6-[[(6R)-4-hydroxy-5-(2-hydroxyacetyl)oxy-2-methoxycarbonyl-6-(methoxymethyl)oxan-3-yl]methoxymethyl]oxane-2-carboxylate has a molecular weight of 524.52 g/mol, XLogP of -2.84, 11 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (6S)-3-ethyl-4,5-dihydroxy-6-[[(6R)-4-hydroxy-5-(2-hydroxyacetyl)oxy-2-methoxycarbonyl-6-(methoxymethyl)oxan-3-yl]methoxymethyl]oxane-2-carboxylate is sourced from PubChem (CID 59704293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).