[3,4-diacetyloxy-6-[bis[[4,5-diacetyloxy-6-(acetyloxymethyl)-3-methyloxan-2-yl]oxy]-dodecylsilyl]oxy-5-methyloxan-2-yl]methyl acetate

C51H82O24Si — CID 59502264

IUPAC[3,4-diacetyloxy-6-[bis[[4,5-diacetyloxy-6-(acetyloxymethyl)-3-methyloxan-2-yl]oxy]-dodecylsilyl]oxy-5-methyloxan-2-yl]methyl acetate
SMILESCCCCCCCCCCCC[Si](OC1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1C)(OC1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1C)OC1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1C
InChIInChI=1S/C51H82O24Si/c1-14-15-16-17-18-19-20-21-22-23-24-76(73-49-28(2)43(64-34(8)55)46(67-37(11)58)40(70-49)25-61-31(5)52,74-50-29(3)44(65-35(9)56)47(68-38(12)59)41(71-50)26-62-32(6)53)75-51-30(4)45(66-36(10)57)48(69-39(13)60)42(72-51)27-63-33(7)54/h28-30,40-51H,14-27H2,1-13H3
InChIKeyYNXUDPISCDMBAU-UHFFFAOYSA-N
MW1107.28 g/mol
LogP5.26
Rot. Bonds29

About [3,4-diacetyloxy-6-[bis[[4,5-diacetyloxy-6-(acetyloxymethyl)-3-methyloxan-2-yl]oxy]-dodecylsilyl]oxy-5-methyloxan-2-yl]methyl acetate

[3,4-diacetyloxy-6-[bis[[4,5-diacetyloxy-6-(acetyloxymethyl)-3-methyloxan-2-yl]oxy]-dodecylsilyl]oxy-5-methyloxan-2-yl]methyl acetate (PubChem CID 59502264) has the molecular formula C51H82O24Si and a molecular weight of 1107.28 g/mol. Its IUPAC name is [3,4-diacetyloxy-6-[bis[[4,5-diacetyloxy-6-(acetyloxymethyl)-3-methyloxan-2-yl]oxy]-dodecylsilyl]oxy-5-methyloxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[3,4-diacetyloxy-6-[bis[[4,5-diacetyloxy-6-(acetyloxymethyl)-3-methyloxan-2-yl]oxy]-dodecylsilyl]oxy-5-methyloxan-2-yl]methyl acetate
PubChem CID59502264
Molecular FormulaC51H82O24Si
Molecular Weight1107.28 g/mol
Exact Mass1106.50
IUPAC Name[3,4-diacetyloxy-6-[bis[[4,5-diacetyloxy-6-(acetyloxymethyl)-3-methyloxan-2-yl]oxy]-dodecylsilyl]oxy-5-methyloxan-2-yl]methyl acetate
SMILESCCCCCCCCCCCC[Si](OC1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1C)(OC1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1C)OC1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1C
InChIInChI=1S/C51H82O24Si/c1-14-15-16-17-18-19-20-21-22-23-24-76(73-49-28(2)43(64-34(8)55)46(67-37(11)58)40(70-49)25-61-31(5)52,74-50-29(3)44(65-35(9)56)47(68-38(12)59)41(71-50)26-62-32(6)53)75-51-30(4)45(66-36(10)57)48(69-39(13)60)42(72-51)27-63-33(7)54/h28-30,40-51H,14-27H2,1-13H3
InChIKeyYNXUDPISCDMBAU-UHFFFAOYSA-N
XLogP5.26
TPSA292.08 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds29
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001107.28
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3,4-diacetyloxy-6-[bis[[4,5-diacetyloxy-6-(acetyloxymethyl)-3-methyloxan-2-yl]oxy]-dodecylsilyl]oxy-5-methyloxan-2-yl]methyl acetate?
The IUPAC name of [3,4-diacetyloxy-6-[bis[[4,5-diacetyloxy-6-(acetyloxymethyl)-3-methyloxan-2-yl]oxy]-dodecylsilyl]oxy-5-methyloxan-2-yl]methyl acetate (CID 59502264) is [3,4-diacetyloxy-6-[bis[[4,5-diacetyloxy-6-(acetyloxymethyl)-3-methyloxan-2-yl]oxy]-dodecylsilyl]oxy-5-methyloxan-2-yl]methyl acetate.
What is the SMILES notation for [3,4-diacetyloxy-6-[bis[[4,5-diacetyloxy-6-(acetyloxymethyl)-3-methyloxan-2-yl]oxy]-dodecylsilyl]oxy-5-methyloxan-2-yl]methyl acetate?
The canonical SMILES for [3,4-diacetyloxy-6-[bis[[4,5-diacetyloxy-6-(acetyloxymethyl)-3-methyloxan-2-yl]oxy]-dodecylsilyl]oxy-5-methyloxan-2-yl]methyl acetate is CCCCCCCCCCCC[Si](OC1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1C)(OC1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1C)OC1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1C.
What is the InChIKey of [3,4-diacetyloxy-6-[bis[[4,5-diacetyloxy-6-(acetyloxymethyl)-3-methyloxan-2-yl]oxy]-dodecylsilyl]oxy-5-methyloxan-2-yl]methyl acetate?
The InChIKey is YNXUDPISCDMBAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H82O24Si/c1-14-15-16-17-18-19-20-21-22-23-24-76(73-49-28(2)43(64-34(8)55)46(67-37(11)58)40(70-49)25-61-31(5)52,74-50-29(3)44(65-35(9)56)47(68-38(12)59)41(71-50)26-62-32(6)53)75-51-30(4)45(66-36(10)57)48(69-39(13)60)42(72-51)27-63-33(7)54/h28-30,40-51H,14-27H2,1-13H3.
What are the key properties of [3,4-diacetyloxy-6-[bis[[4,5-diacetyloxy-6-(acetyloxymethyl)-3-methyloxan-2-yl]oxy]-dodecylsilyl]oxy-5-methyloxan-2-yl]methyl acetate?
[3,4-diacetyloxy-6-[bis[[4,5-diacetyloxy-6-(acetyloxymethyl)-3-methyloxan-2-yl]oxy]-dodecylsilyl]oxy-5-methyloxan-2-yl]methyl acetate has a molecular weight of 1107.28 g/mol, XLogP of 5.26, 29 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4-diacetyloxy-6-[bis[[4,5-diacetyloxy-6-(acetyloxymethyl)-3-methyloxan-2-yl]oxy]-dodecylsilyl]oxy-5-methyloxan-2-yl]methyl acetate is sourced from PubChem (CID 59502264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).