[(2R,3R,4S,5R,6R)-2-[(2S,3S,4S,5R)-5-(acetyloxymethyl)-3,4-dihydroxy-2-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)-5-(2-methylbutanoyloxy)-3-(3-methylpentanoyloxy)oxan-4-yl] 3-methylpentanoate

C31H52O15 — CID 146037402

About [(2R,3R,4S,5R,6R)-2-[(2S,3S,4S,5R)-5-(acetyloxymethyl)-3,4-dihydroxy-2-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)-5-(2-methylbutanoyloxy)-3-(3-methylpentanoyloxy)oxan-4-yl] 3-methylpentanoate

[(2R,3R,4S,5R,6R)-2-[(2S,3S,4S,5R)-5-(acetyloxymethyl)-3,4-dihydroxy-2-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)-5-(2-methylbutanoyloxy)-3-(3-methylpentanoyloxy)oxan-4-yl] 3-methylpentanoate (PubChem CID 146037402) has the molecular formula C31H52O15 and a molecular weight of 664.74 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-2-[(2S,3S,4S,5R)-5-(acetyloxymethyl)-3,4-dihydroxy-2-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)-5-(2-methylbutanoyloxy)-3-(3-methylpentanoyloxy)oxan-4-yl] 3-methylpentanoate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6R)-2-[(2S,3S,4S,5R)-5-(acetyloxymethyl)-3,4-dihydroxy-2-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)-5-(2-methylbutanoyloxy)-3-(3-methylpentanoyloxy)oxan-4-yl] 3-methylpentanoate
• PubChem CID: 146037402
• Molecular Formula: C31H52O15
• Molecular Weight: 664.74 g/mol
• Exact Mass: 664.33
• IUPAC Name: [(2R,3R,4S,5R,6R)-2-[(2S,3S,4S,5R)-5-(acetyloxymethyl)-3,4-dihydroxy-2-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)-5-(2-methylbutanoyloxy)-3-(3-methylpentanoyloxy)oxan-4-yl] 3-methylpentanoate
• SMILES: CCC(C)CC(=O)O[C@@H]1[C@@H](OC(=O)CC(C)CC)[C@@H](O[C@]2(CO)O[C@H](COC(C)=O)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@H]1OC(=O)C(C)CC
• InChI: InChI=1S/C31H52O15/c1-8-16(4)11-22(35)42-26-25(44-29(39)18(6)10-3)20(13-32)41-30(27(26)43-23(36)12-17(5)9-2)46-31(15-33)28(38)24(37)21(45-31)14-40-19(7)34/h16-18,20-21,24-28,30,32-33,37-38H,8-15H2,1-7H3/t16?,17?,18?,20-,21-,24-,25-,26+,27-,28+,30-,31+/m1/s1
• InChIKey: GMYHSPRMZWBTHJ-QRRKJAOQSA-N
• XLogP: 0.75
• TPSA: 213.81 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 17
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.74
LogP ≤ 5	0.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-2-[(2S,3S,4S,5R)-5-(acetyloxymethyl)-3,4-dihydroxy-2-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)-5-(2-methylbutanoyloxy)-3-(3-methylpentanoyloxy)oxan-4-yl] 3-methylpentanoate?

The IUPAC name of [(2R,3R,4S,5R,6R)-2-[(2S,3S,4S,5R)-5-(acetyloxymethyl)-3,4-dihydroxy-2-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)-5-(2-methylbutanoyloxy)-3-(3-methylpentanoyloxy)oxan-4-yl] 3-methylpentanoate (CID 146037402) is [(2R,3R,4S,5R,6R)-2-[(2S,3S,4S,5R)-5-(acetyloxymethyl)-3,4-dihydroxy-2-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)-5-(2-methylbutanoyloxy)-3-(3-methylpentanoyloxy)oxan-4-yl] 3-methylpentanoate.

What is the SMILES notation for [(2R,3R,4S,5R,6R)-2-[(2S,3S,4S,5R)-5-(acetyloxymethyl)-3,4-dihydroxy-2-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)-5-(2-methylbutanoyloxy)-3-(3-methylpentanoyloxy)oxan-4-yl] 3-methylpentanoate?

The canonical SMILES for [(2R,3R,4S,5R,6R)-2-[(2S,3S,4S,5R)-5-(acetyloxymethyl)-3,4-dihydroxy-2-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)-5-(2-methylbutanoyloxy)-3-(3-methylpentanoyloxy)oxan-4-yl] 3-methylpentanoate is CCC(C)CC(=O)O[C@@H]1[C@@H](OC(=O)CC(C)CC)[C@@H](O[C@]2(CO)O[C@H](COC(C)=O)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@H]1OC(=O)C(C)CC.

What is the InChIKey of [(2R,3R,4S,5R,6R)-2-[(2S,3S,4S,5R)-5-(acetyloxymethyl)-3,4-dihydroxy-2-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)-5-(2-methylbutanoyloxy)-3-(3-methylpentanoyloxy)oxan-4-yl] 3-methylpentanoate?

The InChIKey is GMYHSPRMZWBTHJ-QRRKJAOQSA-N. The full InChI is InChI=1S/C31H52O15/c1-8-16(4)11-22(35)42-26-25(44-29(39)18(6)10-3)20(13-32)41-30(27(26)43-23(36)12-17(5)9-2)46-31(15-33)28(38)24(37)21(45-31)14-40-19(7)34/h16-18,20-21,24-28,30,32-33,37-38H,8-15H2,1-7H3/t16?,17?,18?,20-,21-,24-,25-,26+,27-,28+,30-,31+/m1/s1.

What are the key properties of [(2R,3R,4S,5R,6R)-2-[(2S,3S,4S,5R)-5-(acetyloxymethyl)-3,4-dihydroxy-2-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)-5-(2-methylbutanoyloxy)-3-(3-methylpentanoyloxy)oxan-4-yl] 3-methylpentanoate?

[(2R,3R,4S,5R,6R)-2-[(2S,3S,4S,5R)-5-(acetyloxymethyl)-3,4-dihydroxy-2-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)-5-(2-methylbutanoyloxy)-3-(3-methylpentanoyloxy)oxan-4-yl] 3-methylpentanoate has a molecular weight of 664.74 g/mol, XLogP of 0.75, 17 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6R)-2-[(2S,3S,4S,5R)-5-(acetyloxymethyl)-3,4-dihydroxy-2-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)-5-(2-methylbutanoyloxy)-3-(3-methylpentanoyloxy)oxan-4-yl] 3-methylpentanoate is sourced from PubChem (CID 146037402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).