[(3R,5R)-4,5-diacetyloxy-6-(2-hydroxyethoxy)-3-[(2R,3R,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate

C28H40O19 — CID 70912081

About [(3R,5R)-4,5-diacetyloxy-6-(2-hydroxyethoxy)-3-[(2R,3R,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate

[(3R,5R)-4,5-diacetyloxy-6-(2-hydroxyethoxy)-3-[(2R,3R,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate (PubChem CID 70912081) has the molecular formula C28H40O19 and a molecular weight of 680.61 g/mol. Its IUPAC name is [(3R,5R)-4,5-diacetyloxy-6-(2-hydroxyethoxy)-3-[(2R,3R,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(3R,5R)-4,5-diacetyloxy-6-(2-hydroxyethoxy)-3-[(2R,3R,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
• PubChem CID: 70912081
• Molecular Formula: C28H40O19
• Molecular Weight: 680.61 g/mol
• Exact Mass: 680.22
• IUPAC Name: [(3R,5R)-4,5-diacetyloxy-6-(2-hydroxyethoxy)-3-[(2R,3R,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
• SMILES: CC(=O)OCC1OC(OCCO)[C@H](OC(C)=O)C(OC(C)=O)[C@@H]1O[C@H]1OC(COC(C)=O)[C@@H](OC(C)=O)C(OC(C)=O)[C@H]1OC(C)=O
• InChI: InChI=1S/C28H40O19/c1-12(30)38-10-19-21(40-14(3)32)23(41-15(4)33)26(44-18(7)36)28(46-19)47-22-20(11-39-13(2)31)45-27(37-9-8-29)25(43-17(6)35)24(22)42-16(5)34/h19-29H,8-11H2,1-7H3/t19?,20?,21-,22-,23?,24?,25-,26-,27?,28-/m1/s1
• InChIKey: ANNSUPQTDOWOBF-TVYWOFAASA-N
• XLogP: -1.38
• TPSA: 241.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 19
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.61
LogP ≤ 5	-1.38
H-Bond Donors ≤ 5	1
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 [(3R,5R)-4,5-diacetyloxy-6-(2-hydroxyethoxy)-3-[(2R,3R,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate?

The IUPAC name of [(3R,5R)-4,5-diacetyloxy-6-(2-hydroxyethoxy)-3-[(2R,3R,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate (CID 70912081) is [(3R,5R)-4,5-diacetyloxy-6-(2-hydroxyethoxy)-3-[(2R,3R,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate.

What is the SMILES notation for [(3R,5R)-4,5-diacetyloxy-6-(2-hydroxyethoxy)-3-[(2R,3R,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate?

The canonical SMILES for [(3R,5R)-4,5-diacetyloxy-6-(2-hydroxyethoxy)-3-[(2R,3R,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate is CC(=O)OCC1OC(OCCO)[C@H](OC(C)=O)C(OC(C)=O)[C@@H]1O[C@H]1OC(COC(C)=O)[C@@H](OC(C)=O)C(OC(C)=O)[C@H]1OC(C)=O.

What is the InChIKey of [(3R,5R)-4,5-diacetyloxy-6-(2-hydroxyethoxy)-3-[(2R,3R,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate?

The InChIKey is ANNSUPQTDOWOBF-TVYWOFAASA-N. The full InChI is InChI=1S/C28H40O19/c1-12(30)38-10-19-21(40-14(3)32)23(41-15(4)33)26(44-18(7)36)28(46-19)47-22-20(11-39-13(2)31)45-27(37-9-8-29)25(43-17(6)35)24(22)42-16(5)34/h19-29H,8-11H2,1-7H3/t19?,20?,21-,22-,23?,24?,25-,26-,27?,28-/m1/s1.

What are the key properties of [(3R,5R)-4,5-diacetyloxy-6-(2-hydroxyethoxy)-3-[(2R,3R,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate?

[(3R,5R)-4,5-diacetyloxy-6-(2-hydroxyethoxy)-3-[(2R,3R,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate has a molecular weight of 680.61 g/mol, XLogP of -1.38, 14 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,5R)-4,5-diacetyloxy-6-(2-hydroxyethoxy)-3-[(2R,3R,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 70912081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).