[4,5-diacetyloxy-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-6-undec-10-enoxyoxan-2-yl]methyl acetate

C37H56O18 — CID 14840242

About [4,5-diacetyloxy-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-6-undec-10-enoxyoxan-2-yl]methyl acetate

[4,5-diacetyloxy-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-6-undec-10-enoxyoxan-2-yl]methyl acetate (PubChem CID 14840242) has the molecular formula C37H56O18 and a molecular weight of 788.84 g/mol. Its IUPAC name is [4,5-diacetyloxy-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-6-undec-10-enoxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [4,5-diacetyloxy-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-6-undec-10-enoxyoxan-2-yl]methyl acetate
• PubChem CID: 14840242
• Molecular Formula: C37H56O18
• Molecular Weight: 788.84 g/mol
• Exact Mass: 788.35
• IUPAC Name: [4,5-diacetyloxy-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-6-undec-10-enoxyoxan-2-yl]methyl acetate
• SMILES: C=CCCCCCCCCCOC1OC(COC(C)=O)C(OC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)C(OC(C)=O)C1OC(C)=O
• InChI: InChI=1S/C37H56O18/c1-9-10-11-12-13-14-15-16-17-18-45-36-34(51-26(7)43)33(50-25(6)42)31(29(53-36)20-47-22(3)39)55-37-35(52-27(8)44)32(49-24(5)41)30(48-23(4)40)28(54-37)19-46-21(2)38/h9,28-37H,1,10-20H2,2-8H3
• InChIKey: CPBVLAXHEVVSPK-UHFFFAOYSA-N
• XLogP: 2.93
• TPSA: 221.02 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 22
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	788.84
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4,5-diacetyloxy-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-6-undec-10-enoxyoxan-2-yl]methyl acetate?

The IUPAC name of [4,5-diacetyloxy-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-6-undec-10-enoxyoxan-2-yl]methyl acetate (CID 14840242) is [4,5-diacetyloxy-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-6-undec-10-enoxyoxan-2-yl]methyl acetate.

What is the SMILES notation for [4,5-diacetyloxy-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-6-undec-10-enoxyoxan-2-yl]methyl acetate?

The canonical SMILES for [4,5-diacetyloxy-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-6-undec-10-enoxyoxan-2-yl]methyl acetate is C=CCCCCCCCCCOC1OC(COC(C)=O)C(OC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)C(OC(C)=O)C1OC(C)=O.

What is the InChIKey of [4,5-diacetyloxy-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-6-undec-10-enoxyoxan-2-yl]methyl acetate?

The InChIKey is CPBVLAXHEVVSPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H56O18/c1-9-10-11-12-13-14-15-16-17-18-45-36-34(51-26(7)43)33(50-25(6)42)31(29(53-36)20-47-22(3)39)55-37-35(52-27(8)44)32(49-24(5)41)30(48-23(4)40)28(54-37)19-46-21(2)38/h9,28-37H,1,10-20H2,2-8H3.

What are the key properties of [4,5-diacetyloxy-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-6-undec-10-enoxyoxan-2-yl]methyl acetate?

[4,5-diacetyloxy-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-6-undec-10-enoxyoxan-2-yl]methyl acetate has a molecular weight of 788.84 g/mol, XLogP of 2.93, 22 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [4,5-diacetyloxy-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-6-undec-10-enoxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 14840242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).