[(2R,3R,4S,5S,6S)-4,5-diacetyl-3-acetyloxy-4,5,6-trihydroxy-6-tridodecylsilyloxan-2-yl]methyl acetate

C50H94O10Si — CID 67146447

IUPAC[(2R,3R,4S,5S,6S)-4,5-diacetyl-3-acetyloxy-4,5,6-trihydroxy-6-tridodecylsilyloxan-2-yl]methyl acetate
SMILESCCCCCCCCCCCC[Si](CCCCCCCCCCCC)(CCCCCCCCCCCC)[C@@]1(O)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@](O)(C(C)=O)[C@]1(O)C(C)=O
InChIInChI=1S/C50H94O10Si/c1-8-11-14-17-20-23-26-29-32-35-38-61(39-36-33-30-27-24-21-18-15-12-9-2,40-37-34-31-28-25-22-19-16-13-10-3)50(57)49(56,43(5)52)48(55,42(4)51)47(59-45(7)54)46(60-50)41-58-44(6)53/h46-47,55-57H,8-41H2,1-7H3/t46-,47-,48+,49-,50+/m1/s1
InChIKeyBMHZGGLKRAVNRH-FLQDQTPGSA-N
MW883.38 g/mol
LogP11.96
Rot. Bonds39

About [(2R,3R,4S,5S,6S)-4,5-diacetyl-3-acetyloxy-4,5,6-trihydroxy-6-tridodecylsilyloxan-2-yl]methyl acetate

[(2R,3R,4S,5S,6S)-4,5-diacetyl-3-acetyloxy-4,5,6-trihydroxy-6-tridodecylsilyloxan-2-yl]methyl acetate (PubChem CID 67146447) has the molecular formula C50H94O10Si and a molecular weight of 883.38 g/mol. Its IUPAC name is [(2R,3R,4S,5S,6S)-4,5-diacetyl-3-acetyloxy-4,5,6-trihydroxy-6-tridodecylsilyloxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5S,6S)-4,5-diacetyl-3-acetyloxy-4,5,6-trihydroxy-6-tridodecylsilyloxan-2-yl]methyl acetate
PubChem CID67146447
Molecular FormulaC50H94O10Si
Molecular Weight883.38 g/mol
Exact Mass882.66
IUPAC Name[(2R,3R,4S,5S,6S)-4,5-diacetyl-3-acetyloxy-4,5,6-trihydroxy-6-tridodecylsilyloxan-2-yl]methyl acetate
SMILESCCCCCCCCCCCC[Si](CCCCCCCCCCCC)(CCCCCCCCCCCC)[C@@]1(O)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@](O)(C(C)=O)[C@]1(O)C(C)=O
InChIInChI=1S/C50H94O10Si/c1-8-11-14-17-20-23-26-29-32-35-38-61(39-36-33-30-27-24-21-18-15-12-9-2,40-37-34-31-28-25-22-19-16-13-10-3)50(57)49(56,43(5)52)48(55,42(4)51)47(59-45(7)54)46(60-50)41-58-44(6)53/h46-47,55-57H,8-41H2,1-7H3/t46-,47-,48+,49-,50+/m1/s1
InChIKeyBMHZGGLKRAVNRH-FLQDQTPGSA-N
XLogP11.96
TPSA156.66 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds39
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500883.38
LogP ≤ 511.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'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 [(2R,3R,4S,5S,6S)-4,5-diacetyl-3-acetyloxy-4,5,6-trihydroxy-6-tridodecylsilyloxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5S,6S)-4,5-diacetyl-3-acetyloxy-4,5,6-trihydroxy-6-tridodecylsilyloxan-2-yl]methyl acetate (CID 67146447) is [(2R,3R,4S,5S,6S)-4,5-diacetyl-3-acetyloxy-4,5,6-trihydroxy-6-tridodecylsilyloxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5S,6S)-4,5-diacetyl-3-acetyloxy-4,5,6-trihydroxy-6-tridodecylsilyloxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5S,6S)-4,5-diacetyl-3-acetyloxy-4,5,6-trihydroxy-6-tridodecylsilyloxan-2-yl]methyl acetate is CCCCCCCCCCCC[Si](CCCCCCCCCCCC)(CCCCCCCCCCCC)[C@@]1(O)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@](O)(C(C)=O)[C@]1(O)C(C)=O.
What is the InChIKey of [(2R,3R,4S,5S,6S)-4,5-diacetyl-3-acetyloxy-4,5,6-trihydroxy-6-tridodecylsilyloxan-2-yl]methyl acetate?
The InChIKey is BMHZGGLKRAVNRH-FLQDQTPGSA-N. The full InChI is InChI=1S/C50H94O10Si/c1-8-11-14-17-20-23-26-29-32-35-38-61(39-36-33-30-27-24-21-18-15-12-9-2,40-37-34-31-28-25-22-19-16-13-10-3)50(57)49(56,43(5)52)48(55,42(4)51)47(59-45(7)54)46(60-50)41-58-44(6)53/h46-47,55-57H,8-41H2,1-7H3/t46-,47-,48+,49-,50+/m1/s1.
What are the key properties of [(2R,3R,4S,5S,6S)-4,5-diacetyl-3-acetyloxy-4,5,6-trihydroxy-6-tridodecylsilyloxan-2-yl]methyl acetate?
[(2R,3R,4S,5S,6S)-4,5-diacetyl-3-acetyloxy-4,5,6-trihydroxy-6-tridodecylsilyloxan-2-yl]methyl acetate has a molecular weight of 883.38 g/mol, XLogP of 11.96, 39 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5S,6S)-4,5-diacetyl-3-acetyloxy-4,5,6-trihydroxy-6-tridodecylsilyloxan-2-yl]methyl acetate is sourced from PubChem (CID 67146447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).