[(2S,4R,5R)-2-[(3R,4R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-4-yl]oxy-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl] formate

C17H30O12 — CID 126764290

About [(2S,4R,5R)-2-[(3R,4R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-4-yl]oxy-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl] formate

[(2S,4R,5R)-2-[(3R,4R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-4-yl]oxy-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl] formate (PubChem CID 126764290) has the molecular formula C17H30O12 and a molecular weight of 426.42 g/mol. Its IUPAC name is [(2S,4R,5R)-2-[(3R,4R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-4-yl]oxy-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl] formate.

Molecular Properties

• Compound Name: [(2S,4R,5R)-2-[(3R,4R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-4-yl]oxy-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl] formate
• PubChem CID: 126764290
• Molecular Formula: C17H30O12
• Molecular Weight: 426.42 g/mol
• Exact Mass: 426.17
• IUPAC Name: [(2S,4R,5R)-2-[(3R,4R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-4-yl]oxy-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl] formate
• SMILES: C[C@@H]1OC(CO)[C@@H](O)[C@H](O[C@]2(OC=O)C[C@@H](O)[C@@H](C)C([C@H](O)[C@H](O)CO)O2)C1O
• InChI: InChI=1S/C17H30O12/c1-7-9(21)3-17(26-6-20,28-15(7)13(24)10(22)4-18)29-16-12(23)8(2)27-11(5-19)14(16)25/h6-16,18-19,21-25H,3-5H2,1-2H3/t7-,8+,9-,10-,11?,12?,13-,14-,15?,16-,17+/m1/s1
• InChIKey: OYCIXANPXATUQZ-CWGIEWBUSA-N
• XLogP: -3.80
• TPSA: 195.60 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	426.42
LogP ≤ 5	-3.80
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,4R,5R)-2-[(3R,4R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-4-yl]oxy-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl] formate?

The IUPAC name of [(2S,4R,5R)-2-[(3R,4R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-4-yl]oxy-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl] formate (CID 126764290) is [(2S,4R,5R)-2-[(3R,4R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-4-yl]oxy-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl] formate.

What is the SMILES notation for [(2S,4R,5R)-2-[(3R,4R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-4-yl]oxy-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl] formate?

The canonical SMILES for [(2S,4R,5R)-2-[(3R,4R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-4-yl]oxy-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl] formate is C[C@@H]1OC(CO)[C@@H](O)[C@H](O[C@]2(OC=O)C[C@@H](O)[C@@H](C)C([C@H](O)[C@H](O)CO)O2)C1O.

What is the InChIKey of [(2S,4R,5R)-2-[(3R,4R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-4-yl]oxy-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl] formate?

The InChIKey is OYCIXANPXATUQZ-CWGIEWBUSA-N. The full InChI is InChI=1S/C17H30O12/c1-7-9(21)3-17(26-6-20,28-15(7)13(24)10(22)4-18)29-16-12(23)8(2)27-11(5-19)14(16)25/h6-16,18-19,21-25H,3-5H2,1-2H3/t7-,8+,9-,10-,11?,12?,13-,14-,15?,16-,17+/m1/s1.

What are the key properties of [(2S,4R,5R)-2-[(3R,4R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-4-yl]oxy-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl] formate?

[(2S,4R,5R)-2-[(3R,4R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-4-yl]oxy-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl] formate has a molecular weight of 426.42 g/mol, XLogP of -3.80, 8 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,4R,5R)-2-[(3R,4R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-4-yl]oxy-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl] formate is sourced from PubChem (CID 126764290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).