[(2R,3S,4S,5R,6S)-3,5-diacetyloxy-6-[(2S,3S,4S,5R)-2-(acetyloxymethyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxyoxan-2-yl]methyl acetate

C20H30O15 — CID 91858819

About [(2R,3S,4S,5R,6S)-3,5-diacetyloxy-6-[(2S,3S,4S,5R)-2-(acetyloxymethyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxyoxan-2-yl]methyl acetate

[(2R,3S,4S,5R,6S)-3,5-diacetyloxy-6-[(2S,3S,4S,5R)-2-(acetyloxymethyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxyoxan-2-yl]methyl acetate (PubChem CID 91858819) has the molecular formula C20H30O15 and a molecular weight of 510.45 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-3,5-diacetyloxy-6-[(2S,3S,4S,5R)-2-(acetyloxymethyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R,6S)-3,5-diacetyloxy-6-[(2S,3S,4S,5R)-2-(acetyloxymethyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxyoxan-2-yl]methyl acetate
• PubChem CID: 91858819
• Molecular Formula: C20H30O15
• Molecular Weight: 510.45 g/mol
• Exact Mass: 510.16
• IUPAC Name: [(2R,3S,4S,5R,6S)-3,5-diacetyloxy-6-[(2S,3S,4S,5R)-2-(acetyloxymethyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxyoxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@@H](O[C@]2(COC(C)=O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](OC(C)=O)[C@@H](O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C20H30O15/c1-8(22)29-6-13-16(31-10(3)24)15(27)17(32-11(4)25)19(33-13)35-20(7-30-9(2)23)18(28)14(26)12(5-21)34-20/h12-19,21,26-28H,5-7H2,1-4H3/t12-,13-,14-,15+,16-,17-,18+,19+,20+/m1/s1
• InChIKey: WSQICWWBWHFZGA-NLVKAYARSA-N
• XLogP: -3.11
• TPSA: 213.81 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.45
LogP ≤ 5	-3.11
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,3S,4S,5R,6S)-3,5-diacetyloxy-6-[(2S,3S,4S,5R)-2-(acetyloxymethyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxyoxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3S,4S,5R,6S)-3,5-diacetyloxy-6-[(2S,3S,4S,5R)-2-(acetyloxymethyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxyoxan-2-yl]methyl acetate (CID 91858819) is [(2R,3S,4S,5R,6S)-3,5-diacetyloxy-6-[(2S,3S,4S,5R)-2-(acetyloxymethyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxyoxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3S,4S,5R,6S)-3,5-diacetyloxy-6-[(2S,3S,4S,5R)-2-(acetyloxymethyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxyoxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3S,4S,5R,6S)-3,5-diacetyloxy-6-[(2S,3S,4S,5R)-2-(acetyloxymethyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxyoxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](O[C@]2(COC(C)=O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](OC(C)=O)[C@@H](O)[C@@H]1OC(C)=O.

What is the InChIKey of [(2R,3S,4S,5R,6S)-3,5-diacetyloxy-6-[(2S,3S,4S,5R)-2-(acetyloxymethyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxyoxan-2-yl]methyl acetate?

The InChIKey is WSQICWWBWHFZGA-NLVKAYARSA-N. The full InChI is InChI=1S/C20H30O15/c1-8(22)29-6-13-16(31-10(3)24)15(27)17(32-11(4)25)19(33-13)35-20(7-30-9(2)23)18(28)14(26)12(5-21)34-20/h12-19,21,26-28H,5-7H2,1-4H3/t12-,13-,14-,15+,16-,17-,18+,19+,20+/m1/s1.

What are the key properties of [(2R,3S,4S,5R,6S)-3,5-diacetyloxy-6-[(2S,3S,4S,5R)-2-(acetyloxymethyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxyoxan-2-yl]methyl acetate?

[(2R,3S,4S,5R,6S)-3,5-diacetyloxy-6-[(2S,3S,4S,5R)-2-(acetyloxymethyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxyoxan-2-yl]methyl acetate has a molecular weight of 510.45 g/mol, XLogP of -3.11, 9 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R,6S)-3,5-diacetyloxy-6-[(2S,3S,4S,5R)-2-(acetyloxymethyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 91858819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).