[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-(1-hydroxybut-3-en-2-yloxy)-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate

C30H42O19 — CID 67641245

About [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-(1-hydroxybut-3-en-2-yloxy)-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-(1-hydroxybut-3-en-2-yloxy)-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate (PubChem CID 67641245) has the molecular formula C30H42O19 and a molecular weight of 706.65 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-(1-hydroxybut-3-en-2-yloxy)-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-(1-hydroxybut-3-en-2-yloxy)-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
• PubChem CID: 67641245
• Molecular Formula: C30H42O19
• Molecular Weight: 706.65 g/mol
• Exact Mass: 706.23
• IUPAC Name: [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-(1-hydroxybut-3-en-2-yloxy)-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
• SMILES: C=CC(CO)O[C@@H]1O[C@H](COC(C)=O)[C@@H](O[C@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
• InChI: InChI=1S/C30H42O19/c1-9-20(10-31)46-29-27(44-18(7)37)26(43-17(6)36)24(22(47-29)12-40-14(3)33)49-30-28(45-19(8)38)25(42-16(5)35)23(41-15(4)34)21(48-30)11-39-13(2)32/h9,20-31H,1,10-12H2,2-8H3/t20?,21-,22-,23-,24-,25+,26+,27-,28-,29-,30-/m1/s1
• InChIKey: LAIJVTSAMNXWFP-WPBNFCGXSA-N
• XLogP: -0.83
• TPSA: 241.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 19
• Rotatable Bonds: 15
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.65
LogP ≤ 5	-0.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-(1-hydroxybut-3-en-2-yloxy)-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-(1-hydroxybut-3-en-2-yloxy)-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate (CID 67641245) is [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-(1-hydroxybut-3-en-2-yloxy)-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-(1-hydroxybut-3-en-2-yloxy)-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate?

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

What is the InChIKey of [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-(1-hydroxybut-3-en-2-yloxy)-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate?

The InChIKey is LAIJVTSAMNXWFP-WPBNFCGXSA-N. The full InChI is InChI=1S/C30H42O19/c1-9-20(10-31)46-29-27(44-18(7)37)26(43-17(6)36)24(22(47-29)12-40-14(3)33)49-30-28(45-19(8)38)25(42-16(5)35)23(41-15(4)34)21(48-30)11-39-13(2)32/h9,20-31H,1,10-12H2,2-8H3/t20?,21-,22-,23-,24-,25+,26+,27-,28-,29-,30-/m1/s1.

What are the key properties of [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-(1-hydroxybut-3-en-2-yloxy)-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate?

[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-(1-hydroxybut-3-en-2-yloxy)-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate has a molecular weight of 706.65 g/mol, XLogP of -0.83, 15 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-(1-hydroxybut-3-en-2-yloxy)-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 67641245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).