[3,4,5-triacetyloxy-6-[[3-acetyloxy-6-methoxy-5-prop-2-enoxy-4-[3,4,5-triacetyloxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]oxan-2-yl]methyl acetate

C38H54O24 — CID 155899255

About [3,4,5-triacetyloxy-6-[[3-acetyloxy-6-methoxy-5-prop-2-enoxy-4-[3,4,5-triacetyloxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]oxan-2-yl]methyl acetate

[3,4,5-triacetyloxy-6-[[3-acetyloxy-6-methoxy-5-prop-2-enoxy-4-[3,4,5-triacetyloxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]oxan-2-yl]methyl acetate (PubChem CID 155899255) has the molecular formula C38H54O24 and a molecular weight of 894.83 g/mol. Its IUPAC name is [3,4,5-triacetyloxy-6-[[3-acetyloxy-6-methoxy-5-prop-2-enoxy-4-[3,4,5-triacetyloxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [3,4,5-triacetyloxy-6-[[3-acetyloxy-6-methoxy-5-prop-2-enoxy-4-[3,4,5-triacetyloxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]oxan-2-yl]methyl acetate
• PubChem CID: 155899255
• Molecular Formula: C38H54O24
• Molecular Weight: 894.83 g/mol
• Exact Mass: 894.30
• IUPAC Name: [3,4,5-triacetyloxy-6-[[3-acetyloxy-6-methoxy-5-prop-2-enoxy-4-[3,4,5-triacetyloxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]oxan-2-yl]methyl acetate
• SMILES: C=CCOC1C(OC)OC(COC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)C(OC(C)=O)C1OC1OC(CO)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
• InChI: InChI=1S/C38H54O24/c1-11-12-49-33-30(62-38-35(58-23(9)47)31(55-20(6)44)27(52-17(3)41)24(13-39)59-38)28(53-18(4)42)26(60-36(33)48-10)15-51-37-34(57-22(8)46)32(56-21(7)45)29(54-19(5)43)25(61-37)14-50-16(2)40/h11,24-39H,1,12-15H2,2-10H3
• InChIKey: OCBMCMCPVDEHAP-UHFFFAOYSA-N
• XLogP: -1.14
• TPSA: 295.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 24
• Rotatable Bonds: 19
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	894.83
LogP ≤ 5	-1.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	24

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 [3,4,5-triacetyloxy-6-[[3-acetyloxy-6-methoxy-5-prop-2-enoxy-4-[3,4,5-triacetyloxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]oxan-2-yl]methyl acetate?

The IUPAC name of [3,4,5-triacetyloxy-6-[[3-acetyloxy-6-methoxy-5-prop-2-enoxy-4-[3,4,5-triacetyloxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]oxan-2-yl]methyl acetate (CID 155899255) is [3,4,5-triacetyloxy-6-[[3-acetyloxy-6-methoxy-5-prop-2-enoxy-4-[3,4,5-triacetyloxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]oxan-2-yl]methyl acetate.

What is the SMILES notation for [3,4,5-triacetyloxy-6-[[3-acetyloxy-6-methoxy-5-prop-2-enoxy-4-[3,4,5-triacetyloxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]oxan-2-yl]methyl acetate?

The canonical SMILES for [3,4,5-triacetyloxy-6-[[3-acetyloxy-6-methoxy-5-prop-2-enoxy-4-[3,4,5-triacetyloxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]oxan-2-yl]methyl acetate is C=CCOC1C(OC)OC(COC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)C(OC(C)=O)C1OC1OC(CO)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O.

What is the InChIKey of [3,4,5-triacetyloxy-6-[[3-acetyloxy-6-methoxy-5-prop-2-enoxy-4-[3,4,5-triacetyloxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]oxan-2-yl]methyl acetate?

The InChIKey is OCBMCMCPVDEHAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H54O24/c1-11-12-49-33-30(62-38-35(58-23(9)47)31(55-20(6)44)27(52-17(3)41)24(13-39)59-38)28(53-18(4)42)26(60-36(33)48-10)15-51-37-34(57-22(8)46)32(56-21(7)45)29(54-19(5)43)25(61-37)14-50-16(2)40/h11,24-39H,1,12-15H2,2-10H3.

What are the key properties of [3,4,5-triacetyloxy-6-[[3-acetyloxy-6-methoxy-5-prop-2-enoxy-4-[3,4,5-triacetyloxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]oxan-2-yl]methyl acetate?

[3,4,5-triacetyloxy-6-[[3-acetyloxy-6-methoxy-5-prop-2-enoxy-4-[3,4,5-triacetyloxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]oxan-2-yl]methyl acetate has a molecular weight of 894.83 g/mol, XLogP of -1.14, 19 rotatable bonds, 1 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for [3,4,5-triacetyloxy-6-[[3-acetyloxy-6-methoxy-5-prop-2-enoxy-4-[3,4,5-triacetyloxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 155899255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).