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

C27H35NO17S — CID 13254394

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

[4,5-diacetyloxy-6-isothiocyanato-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate (PubChem CID 13254394) has the molecular formula C27H35NO17S and a molecular weight of 677.63 g/mol. Its IUPAC name is [4,5-diacetyloxy-6-isothiocyanato-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [4,5-diacetyloxy-6-isothiocyanato-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
• PubChem CID: 13254394
• Molecular Formula: C27H35NO17S
• Molecular Weight: 677.63 g/mol
• Exact Mass: 677.16
• IUPAC Name: [4,5-diacetyloxy-6-isothiocyanato-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
• SMILES: CC(=O)OCC1OC(N=C=S)C(OC(C)=O)C(OC(C)=O)C1OC1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
• InChI: InChI=1S/C27H35NO17S/c1-11(29)36-8-18-21(22(39-14(4)32)24(41-16(6)34)26(43-18)28-10-46)45-27-25(42-17(7)35)23(40-15(5)33)20(38-13(3)31)19(44-27)9-37-12(2)30/h18-27H,8-9H2,1-7H3
• InChIKey: ZEDXOYGZGOUVME-UHFFFAOYSA-N
• XLogP: -0.29
• TPSA: 224.15 Ų
• H-Bond Acceptors: 19
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.63
LogP ≤ 5	-0.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [4,5-diacetyloxy-6-isothiocyanato-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate (CID 13254394) is [4,5-diacetyloxy-6-isothiocyanato-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate.

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

The canonical SMILES for [4,5-diacetyloxy-6-isothiocyanato-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate is CC(=O)OCC1OC(N=C=S)C(OC(C)=O)C(OC(C)=O)C1OC1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O.

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

The InChIKey is ZEDXOYGZGOUVME-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35NO17S/c1-11(29)36-8-18-21(22(39-14(4)32)24(41-16(6)34)26(43-18)28-10-46)45-27-25(42-17(7)35)23(40-15(5)33)20(38-13(3)31)19(44-27)9-37-12(2)30/h18-27H,8-9H2,1-7H3.

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

[4,5-diacetyloxy-6-isothiocyanato-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate has a molecular weight of 677.63 g/mol, XLogP of -0.29, 12 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [4,5-diacetyloxy-6-isothiocyanato-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 13254394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).