[(2S,3S,4S,5R,6S)-2-(3-acetyloxypropyl)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-trimethylsilylprop-2-enyl]oxan-3-yl] benzoate

C41H76O8Si4 — CID 140867320

IUPAC[(2S,3S,4S,5R,6S)-2-(3-acetyloxypropyl)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-trimethylsilylprop-2-enyl]oxan-3-yl] benzoate
SMILESCC(=O)OCCC[C@@H]1O[C@@H]([C@H](/C=C/[Si](C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C41H76O8Si4/c1-30(42)44-28-23-26-32-34(46-38(43)31-24-21-20-22-25-31)36(48-52(16,17)40(5,6)7)37(49-53(18,19)41(8,9)10)35(45-32)33(27-29-50(11,12)13)47-51(14,15)39(2,3)4/h20-22,24-25,27,29,32-37H,23,26,28H2,1-19H3/b29-27+/t32-,33-,34-,35-,36-,37+/m0/s1
InChIKeyJIBHOPMBNWPKDH-BZCKFYPDSA-N
MW809.39 g/mol
LogP10.93
Rot. Bonds15

About [(2S,3S,4S,5R,6S)-2-(3-acetyloxypropyl)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-trimethylsilylprop-2-enyl]oxan-3-yl] benzoate

[(2S,3S,4S,5R,6S)-2-(3-acetyloxypropyl)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-trimethylsilylprop-2-enyl]oxan-3-yl] benzoate (PubChem CID 140867320) has the molecular formula C41H76O8Si4 and a molecular weight of 809.39 g/mol. Its IUPAC name is [(2S,3S,4S,5R,6S)-2-(3-acetyloxypropyl)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-trimethylsilylprop-2-enyl]oxan-3-yl] benzoate.

Molecular Properties

Compound Name[(2S,3S,4S,5R,6S)-2-(3-acetyloxypropyl)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-trimethylsilylprop-2-enyl]oxan-3-yl] benzoate
PubChem CID140867320
Molecular FormulaC41H76O8Si4
Molecular Weight809.39 g/mol
Exact Mass808.46
IUPAC Name[(2S,3S,4S,5R,6S)-2-(3-acetyloxypropyl)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-trimethylsilylprop-2-enyl]oxan-3-yl] benzoate
SMILESCC(=O)OCCC[C@@H]1O[C@@H]([C@H](/C=C/[Si](C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C41H76O8Si4/c1-30(42)44-28-23-26-32-34(46-38(43)31-24-21-20-22-25-31)36(48-52(16,17)40(5,6)7)37(49-53(18,19)41(8,9)10)35(45-32)33(27-29-50(11,12)13)47-51(14,15)39(2,3)4/h20-22,24-25,27,29,32-37H,23,26,28H2,1-19H3/b29-27+/t32-,33-,34-,35-,36-,37+/m0/s1
InChIKeyJIBHOPMBNWPKDH-BZCKFYPDSA-N
XLogP10.93
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.39
LogP ≤ 510.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(2S,3S,4S,5R,6S)-2-(3-acetyloxypropyl)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-trimethylsilylprop-2-enyl]oxan-3-yl] benzoate with MolForge

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Related Compounds

[(2R,3S,4S,5R,6S)-3-acetyloxy-5-benzoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-6-phenylsulfanyloxan-2-yl]methyl benzoate
CID 11664564
[(2R,3S,4S,5R,6R)-4,5-dibenzoyloxy-6-[2-[tert-butyl(dimethyl)silyl]oxybut-3-enylsulfanyl]-2-(hydroxymethyl)oxan-3-yl] benzoate
CID 169247002
[(2R,3R,4R,5R)-5-benzoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2-methyloxan-3-yl] benzoate
CID 67152952
[(1R,3S,5S,6S,7R,8R,9R)-8-[tert-butyl(dimethyl)silyl]oxy-9-methylsulfonyloxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] benzoate
CID 10994547
[(2R,3S,4S,5R,6S)-5-benzoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-6-propan-2-ylsulfanyl-2-(trityloxymethyl)oxan-3-yl] benzoate
CID 11814755
[(2R,3R,4S,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl] benzoate
CID 70004988
[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] benzoate
CID 12900809
[(2R,3R,4S,5S,6R)-5,6-diacetyloxy-2-(acetyloxymethyl)-4-benzoyloxyoxan-3-yl] benzoate
CID 11237618
2-[(2S,3S,6R)-6-[(E)-2-[tert-butyl(dimethyl)silyl]oxypent-3-enyl]-3-methyloxan-2-yl]ethyl benzoate
CID 11166757
[(2R,3R,4S,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-iodo-6-methoxy-2-methyloxan-3-yl] benzoate
CID 11214317
[(2R,3R,4S,5S,6S)-4-benzoyloxy-6-[(2S,3R)-3-benzoyloxy-2-(hexadecanoylamino)octadec-4-enoxy]-5-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)oxan-3-yl] benzoate
CID 56629851
[(2S,3S,5R,6R)-2,6-diacetyloxy-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-phenylmethoxycyclohexyl] acetate
CID 10031871

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,5R,6S)-2-(3-acetyloxypropyl)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-trimethylsilylprop-2-enyl]oxan-3-yl] benzoate?
The IUPAC name of [(2S,3S,4S,5R,6S)-2-(3-acetyloxypropyl)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-trimethylsilylprop-2-enyl]oxan-3-yl] benzoate (CID 140867320) is [(2S,3S,4S,5R,6S)-2-(3-acetyloxypropyl)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-trimethylsilylprop-2-enyl]oxan-3-yl] benzoate.
What is the SMILES notation for [(2S,3S,4S,5R,6S)-2-(3-acetyloxypropyl)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-trimethylsilylprop-2-enyl]oxan-3-yl] benzoate?
The canonical SMILES for [(2S,3S,4S,5R,6S)-2-(3-acetyloxypropyl)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-trimethylsilylprop-2-enyl]oxan-3-yl] benzoate is CC(=O)OCCC[C@@H]1O[C@@H]([C@H](/C=C/[Si](C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(2S,3S,4S,5R,6S)-2-(3-acetyloxypropyl)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-trimethylsilylprop-2-enyl]oxan-3-yl] benzoate?
The InChIKey is JIBHOPMBNWPKDH-BZCKFYPDSA-N. The full InChI is InChI=1S/C41H76O8Si4/c1-30(42)44-28-23-26-32-34(46-38(43)31-24-21-20-22-25-31)36(48-52(16,17)40(5,6)7)37(49-53(18,19)41(8,9)10)35(45-32)33(27-29-50(11,12)13)47-51(14,15)39(2,3)4/h20-22,24-25,27,29,32-37H,23,26,28H2,1-19H3/b29-27+/t32-,33-,34-,35-,36-,37+/m0/s1.
What are the key properties of [(2S,3S,4S,5R,6S)-2-(3-acetyloxypropyl)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-trimethylsilylprop-2-enyl]oxan-3-yl] benzoate?
[(2S,3S,4S,5R,6S)-2-(3-acetyloxypropyl)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-trimethylsilylprop-2-enyl]oxan-3-yl] benzoate has a molecular weight of 809.39 g/mol, XLogP of 10.93, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4S,5R,6S)-2-(3-acetyloxypropyl)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-trimethylsilylprop-2-enyl]oxan-3-yl] benzoate is sourced from PubChem (CID 140867320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).