[(3R,4S,6R)-3,4,5-triacetyloxy-6-[(Z)-4-hydroxybut-2-enoxy]oxan-2-yl]methyl acetate

C18H26O11 — CID 70846151

About [(3R,4S,6R)-3,4,5-triacetyloxy-6-[(Z)-4-hydroxybut-2-enoxy]oxan-2-yl]methyl acetate

[(3R,4S,6R)-3,4,5-triacetyloxy-6-[(Z)-4-hydroxybut-2-enoxy]oxan-2-yl]methyl acetate (PubChem CID 70846151) has the molecular formula C18H26O11 and a molecular weight of 418.40 g/mol. Its IUPAC name is [(3R,4S,6R)-3,4,5-triacetyloxy-6-[(Z)-4-hydroxybut-2-enoxy]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(3R,4S,6R)-3,4,5-triacetyloxy-6-[(Z)-4-hydroxybut-2-enoxy]oxan-2-yl]methyl acetate
• PubChem CID: 70846151
• Molecular Formula: C18H26O11
• Molecular Weight: 418.40 g/mol
• Exact Mass: 418.15
• IUPAC Name: [(3R,4S,6R)-3,4,5-triacetyloxy-6-[(Z)-4-hydroxybut-2-enoxy]oxan-2-yl]methyl acetate
• SMILES: CC(=O)OCC1O[C@@H](OC/C=C\CO)C(OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C18H26O11/c1-10(20)25-9-14-15(26-11(2)21)16(27-12(3)22)17(28-13(4)23)18(29-14)24-8-6-5-7-19/h5-6,14-19H,7-9H2,1-4H3/b6-5-/t14?,15-,16+,17?,18-/m1/s1
• InChIKey: KPNIYAJSDPHHEI-OPYZNRJLSA-N
• XLogP: -0.37
• TPSA: 143.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	418.40
LogP ≤ 5	-0.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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 [(3R,4S,6R)-3,4,5-triacetyloxy-6-[(Z)-4-hydroxybut-2-enoxy]oxan-2-yl]methyl acetate?

The IUPAC name of [(3R,4S,6R)-3,4,5-triacetyloxy-6-[(Z)-4-hydroxybut-2-enoxy]oxan-2-yl]methyl acetate (CID 70846151) is [(3R,4S,6R)-3,4,5-triacetyloxy-6-[(Z)-4-hydroxybut-2-enoxy]oxan-2-yl]methyl acetate.

What is the SMILES notation for [(3R,4S,6R)-3,4,5-triacetyloxy-6-[(Z)-4-hydroxybut-2-enoxy]oxan-2-yl]methyl acetate?

The canonical SMILES for [(3R,4S,6R)-3,4,5-triacetyloxy-6-[(Z)-4-hydroxybut-2-enoxy]oxan-2-yl]methyl acetate is CC(=O)OCC1O[C@@H](OC/C=C\CO)C(OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of [(3R,4S,6R)-3,4,5-triacetyloxy-6-[(Z)-4-hydroxybut-2-enoxy]oxan-2-yl]methyl acetate?

The InChIKey is KPNIYAJSDPHHEI-OPYZNRJLSA-N. The full InChI is InChI=1S/C18H26O11/c1-10(20)25-9-14-15(26-11(2)21)16(27-12(3)22)17(28-13(4)23)18(29-14)24-8-6-5-7-19/h5-6,14-19H,7-9H2,1-4H3/b6-5-/t14?,15-,16+,17?,18-/m1/s1.

What are the key properties of [(3R,4S,6R)-3,4,5-triacetyloxy-6-[(Z)-4-hydroxybut-2-enoxy]oxan-2-yl]methyl acetate?

[(3R,4S,6R)-3,4,5-triacetyloxy-6-[(Z)-4-hydroxybut-2-enoxy]oxan-2-yl]methyl acetate has a molecular weight of 418.40 g/mol, XLogP of -0.37, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4S,6R)-3,4,5-triacetyloxy-6-[(Z)-4-hydroxybut-2-enoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 70846151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).