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

C44H56O26S — CID 139248588

IUPAC[3,5-diacetyloxy-6-[3,5-diacetyloxy-2-(acetyloxymethyl)-6-(benzenesulfinyl)oxan-4-yl]oxy-4-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(OC2C(OC(C)=O)C(COC(C)=O)OC(OC3C(OC(C)=O)C(COC(C)=O)OC(S(=O)c4ccccc4)C3OC(C)=O)C2OC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C44H56O26S/c1-19(45)56-16-30-33(59-22(4)48)36(62-25(7)51)39(63-26(8)52)42(66-30)69-37-34(60-23(5)49)31(17-57-20(2)46)67-43(40(37)64-27(9)53)70-38-35(61-24(6)50)32(18-58-21(3)47)68-44(41(38)65-28(10)54)71(55)29-14-12-11-13-15-29/h11-15,30-44H,16-18H2,1-10H3
InChIKeyRIEVYQUWKXNLOB-UHFFFAOYSA-N
MW1032.97 g/mol
LogP-0.05
Rot. Bonds19

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

[3,5-diacetyloxy-6-[3,5-diacetyloxy-2-(acetyloxymethyl)-6-(benzenesulfinyl)oxan-4-yl]oxy-4-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate (PubChem CID 139248588) has the molecular formula C44H56O26S and a molecular weight of 1032.97 g/mol. Its IUPAC name is [3,5-diacetyloxy-6-[3,5-diacetyloxy-2-(acetyloxymethyl)-6-(benzenesulfinyl)oxan-4-yl]oxy-4-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[3,5-diacetyloxy-6-[3,5-diacetyloxy-2-(acetyloxymethyl)-6-(benzenesulfinyl)oxan-4-yl]oxy-4-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
PubChem CID139248588
Molecular FormulaC44H56O26S
Molecular Weight1032.97 g/mol
Exact Mass1032.28
IUPAC Name[3,5-diacetyloxy-6-[3,5-diacetyloxy-2-(acetyloxymethyl)-6-(benzenesulfinyl)oxan-4-yl]oxy-4-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(OC2C(OC(C)=O)C(COC(C)=O)OC(OC3C(OC(C)=O)C(COC(C)=O)OC(S(=O)c4ccccc4)C3OC(C)=O)C2OC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C44H56O26S/c1-19(45)56-16-30-33(59-22(4)48)36(62-25(7)51)39(63-26(8)52)42(66-30)69-37-34(60-23(5)49)31(17-57-20(2)46)67-43(40(37)64-27(9)53)70-38-35(61-24(6)50)32(18-58-21(3)47)68-44(41(38)65-28(10)54)71(55)29-14-12-11-13-15-29/h11-15,30-44H,16-18H2,1-10H3
InChIKeyRIEVYQUWKXNLOB-UHFFFAOYSA-N
XLogP-0.05
TPSA326.22 Ų
H-Bond Donors
H-Bond Acceptors26
Rotatable Bonds19
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001032.97
LogP ≤ 5-0.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3,5-diacetyloxy-6-[3,5-diacetyloxy-2-(acetyloxymethyl)-6-(benzenesulfinyl)oxan-4-yl]oxy-4-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate?
The IUPAC name of [3,5-diacetyloxy-6-[3,5-diacetyloxy-2-(acetyloxymethyl)-6-(benzenesulfinyl)oxan-4-yl]oxy-4-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate (CID 139248588) is [3,5-diacetyloxy-6-[3,5-diacetyloxy-2-(acetyloxymethyl)-6-(benzenesulfinyl)oxan-4-yl]oxy-4-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [3,5-diacetyloxy-6-[3,5-diacetyloxy-2-(acetyloxymethyl)-6-(benzenesulfinyl)oxan-4-yl]oxy-4-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate?
The canonical SMILES for [3,5-diacetyloxy-6-[3,5-diacetyloxy-2-(acetyloxymethyl)-6-(benzenesulfinyl)oxan-4-yl]oxy-4-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate is CC(=O)OCC1OC(OC2C(OC(C)=O)C(COC(C)=O)OC(OC3C(OC(C)=O)C(COC(C)=O)OC(S(=O)c4ccccc4)C3OC(C)=O)C2OC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of [3,5-diacetyloxy-6-[3,5-diacetyloxy-2-(acetyloxymethyl)-6-(benzenesulfinyl)oxan-4-yl]oxy-4-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate?
The InChIKey is RIEVYQUWKXNLOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H56O26S/c1-19(45)56-16-30-33(59-22(4)48)36(62-25(7)51)39(63-26(8)52)42(66-30)69-37-34(60-23(5)49)31(17-57-20(2)46)67-43(40(37)64-27(9)53)70-38-35(61-24(6)50)32(18-58-21(3)47)68-44(41(38)65-28(10)54)71(55)29-14-12-11-13-15-29/h11-15,30-44H,16-18H2,1-10H3.
What are the key properties of [3,5-diacetyloxy-6-[3,5-diacetyloxy-2-(acetyloxymethyl)-6-(benzenesulfinyl)oxan-4-yl]oxy-4-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate?
[3,5-diacetyloxy-6-[3,5-diacetyloxy-2-(acetyloxymethyl)-6-(benzenesulfinyl)oxan-4-yl]oxy-4-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate has a molecular weight of 1032.97 g/mol, XLogP of -0.05, 19 rotatable bonds, 0 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-diacetyloxy-6-[3,5-diacetyloxy-2-(acetyloxymethyl)-6-(benzenesulfinyl)oxan-4-yl]oxy-4-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 139248588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).