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

C49H86O16Si — CID 59502270

IUPAC[3,4-diacetyloxy-6-[[4,5-diacetyloxy-6-(acetyloxymethyl)-3-methyloxan-2-yl]oxy-dodecyl-undecylsilyl]oxy-5-methyloxan-2-yl]methyl acetate
SMILESCCCCCCCCCCCC[Si](CCCCCCCCCCC)(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/C49H86O16Si/c1-11-13-15-17-19-21-23-25-27-29-31-66(30-28-26-24-22-20-18-16-14-12-2,64-48-34(3)44(58-38(7)52)46(60-40(9)54)42(62-48)32-56-36(5)50)65-49-35(4)45(59-39(8)53)47(61-41(10)55)43(63-49)33-57-37(6)51/h34-35,42-49H,11-33H2,1-10H3
InChIKeyBEXNLNDZXPHXQA-UHFFFAOYSA-N
MW959.30 g/mol
LogP9.49
Rot. Bonds33

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

[3,4-diacetyloxy-6-[[4,5-diacetyloxy-6-(acetyloxymethyl)-3-methyloxan-2-yl]oxy-dodecyl-undecylsilyl]oxy-5-methyloxan-2-yl]methyl acetate (PubChem CID 59502270) has the molecular formula C49H86O16Si and a molecular weight of 959.30 g/mol. Its IUPAC name is [3,4-diacetyloxy-6-[[4,5-diacetyloxy-6-(acetyloxymethyl)-3-methyloxan-2-yl]oxy-dodecyl-undecylsilyl]oxy-5-methyloxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[3,4-diacetyloxy-6-[[4,5-diacetyloxy-6-(acetyloxymethyl)-3-methyloxan-2-yl]oxy-dodecyl-undecylsilyl]oxy-5-methyloxan-2-yl]methyl acetate
PubChem CID59502270
Molecular FormulaC49H86O16Si
Molecular Weight959.30 g/mol
Exact Mass958.57
IUPAC Name[3,4-diacetyloxy-6-[[4,5-diacetyloxy-6-(acetyloxymethyl)-3-methyloxan-2-yl]oxy-dodecyl-undecylsilyl]oxy-5-methyloxan-2-yl]methyl acetate
SMILESCCCCCCCCCCCC[Si](CCCCCCCCCCC)(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/C49H86O16Si/c1-11-13-15-17-19-21-23-25-27-29-31-66(30-28-26-24-22-20-18-16-14-12-2,64-48-34(3)44(58-38(7)52)46(60-40(9)54)42(62-48)32-56-36(5)50)65-49-35(4)45(59-39(8)53)47(61-41(10)55)43(63-49)33-57-37(6)51/h34-35,42-49H,11-33H2,1-10H3
InChIKeyBEXNLNDZXPHXQA-UHFFFAOYSA-N
XLogP9.49
TPSA194.72 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds33
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500959.30
LogP ≤ 59.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

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-[[4,5-diacetyloxy-6-(acetyloxymethyl)-3-methyloxan-2-yl]oxy-dodecyl-undecylsilyl]oxy-5-methyloxan-2-yl]methyl acetate?
The IUPAC name of [3,4-diacetyloxy-6-[[4,5-diacetyloxy-6-(acetyloxymethyl)-3-methyloxan-2-yl]oxy-dodecyl-undecylsilyl]oxy-5-methyloxan-2-yl]methyl acetate (CID 59502270) is [3,4-diacetyloxy-6-[[4,5-diacetyloxy-6-(acetyloxymethyl)-3-methyloxan-2-yl]oxy-dodecyl-undecylsilyl]oxy-5-methyloxan-2-yl]methyl acetate.
What is the SMILES notation for [3,4-diacetyloxy-6-[[4,5-diacetyloxy-6-(acetyloxymethyl)-3-methyloxan-2-yl]oxy-dodecyl-undecylsilyl]oxy-5-methyloxan-2-yl]methyl acetate?
The canonical SMILES for [3,4-diacetyloxy-6-[[4,5-diacetyloxy-6-(acetyloxymethyl)-3-methyloxan-2-yl]oxy-dodecyl-undecylsilyl]oxy-5-methyloxan-2-yl]methyl acetate is CCCCCCCCCCCC[Si](CCCCCCCCCCC)(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-[[4,5-diacetyloxy-6-(acetyloxymethyl)-3-methyloxan-2-yl]oxy-dodecyl-undecylsilyl]oxy-5-methyloxan-2-yl]methyl acetate?
The InChIKey is BEXNLNDZXPHXQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H86O16Si/c1-11-13-15-17-19-21-23-25-27-29-31-66(30-28-26-24-22-20-18-16-14-12-2,64-48-34(3)44(58-38(7)52)46(60-40(9)54)42(62-48)32-56-36(5)50)65-49-35(4)45(59-39(8)53)47(61-41(10)55)43(63-49)33-57-37(6)51/h34-35,42-49H,11-33H2,1-10H3.
What are the key properties of [3,4-diacetyloxy-6-[[4,5-diacetyloxy-6-(acetyloxymethyl)-3-methyloxan-2-yl]oxy-dodecyl-undecylsilyl]oxy-5-methyloxan-2-yl]methyl acetate?
[3,4-diacetyloxy-6-[[4,5-diacetyloxy-6-(acetyloxymethyl)-3-methyloxan-2-yl]oxy-dodecyl-undecylsilyl]oxy-5-methyloxan-2-yl]methyl acetate has a molecular weight of 959.30 g/mol, XLogP of 9.49, 33 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4-diacetyloxy-6-[[4,5-diacetyloxy-6-(acetyloxymethyl)-3-methyloxan-2-yl]oxy-dodecyl-undecylsilyl]oxy-5-methyloxan-2-yl]methyl acetate is sourced from PubChem (CID 59502270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).