[(2S)-2-benzoyloxy-3-[(2R,3R,4S,5S)-4-[3-[(1S,3R,4S,5R,7R,8S,9S,11R)-4,8-bis[[tert-butyl(diphenyl)silyl]oxy]-5-(2-phenylmethoxyethyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]-2-oxopropyl]-5-(2,2-dimethoxyethyl)-3-methoxyoxolan-2-yl]propyl] benzoate

C80H96O15Si2 — CID 178184721

IUPAC[(2S)-2-benzoyloxy-3-[(2R,3R,4S,5S)-4-[3-[(1S,3R,4S,5R,7R,8S,9S,11R)-4,8-bis[[tert-butyl(diphenyl)silyl]oxy]-5-(2-phenylmethoxyethyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]-2-oxopropyl]-5-(2,2-dimethoxyethyl)-3-methoxyoxolan-2-yl]propyl] benzoate
SMILESCOC(C[C@@H]1O[C@H](C[C@@H](COC(=O)c2ccccc2)OC(=O)c2ccccc2)[C@H](OC)[C@H]1CC(=O)C[C@H]1CC[C@@H]2O[C@@H]3[C@@H](O[C@H](CCOCc4ccccc4)[C@@H]3O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@@H](O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@H]2O1)OC
InChIInChI=1S/C80H96O15Si2/c1-79(2,3)96(61-37-23-13-24-38-61,62-39-25-14-26-40-62)94-73-67(47-48-87-53-55-31-17-10-18-32-55)93-75-74(73)92-66-46-45-59(89-72(66)76(75)95-97(80(4,5)6,63-41-27-15-28-42-63)64-43-29-16-30-44-64)49-58(81)50-65-68(52-70(84-7)85-8)91-69(71(65)86-9)51-60(90-78(83)57-35-21-12-22-36-57)54-88-77(82)56-33-19-11-20-34-56/h10-44,59-60,65-76H,45-54H2,1-9H3/t59-,60+,65+,66+,67-,68+,69-,71-,72+,73+,74+,75-,76+/m1/s1
InChIKeyHXGYQLPKDWGRQW-HCISJWLPSA-N
MW1353.80 g/mol
LogP11.80
Rot. Bonds29

About [(2S)-2-benzoyloxy-3-[(2R,3R,4S,5S)-4-[3-[(1S,3R,4S,5R,7R,8S,9S,11R)-4,8-bis[[tert-butyl(diphenyl)silyl]oxy]-5-(2-phenylmethoxyethyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]-2-oxopropyl]-5-(2,2-dimethoxyethyl)-3-methoxyoxolan-2-yl]propyl] benzoate

[(2S)-2-benzoyloxy-3-[(2R,3R,4S,5S)-4-[3-[(1S,3R,4S,5R,7R,8S,9S,11R)-4,8-bis[[tert-butyl(diphenyl)silyl]oxy]-5-(2-phenylmethoxyethyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]-2-oxopropyl]-5-(2,2-dimethoxyethyl)-3-methoxyoxolan-2-yl]propyl] benzoate (PubChem CID 178184721) has the molecular formula C80H96O15Si2 and a molecular weight of 1353.80 g/mol. Its IUPAC name is [(2S)-2-benzoyloxy-3-[(2R,3R,4S,5S)-4-[3-[(1S,3R,4S,5R,7R,8S,9S,11R)-4,8-bis[[tert-butyl(diphenyl)silyl]oxy]-5-(2-phenylmethoxyethyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]-2-oxopropyl]-5-(2,2-dimethoxyethyl)-3-methoxyoxolan-2-yl]propyl] benzoate.

Molecular Properties

Compound Name[(2S)-2-benzoyloxy-3-[(2R,3R,4S,5S)-4-[3-[(1S,3R,4S,5R,7R,8S,9S,11R)-4,8-bis[[tert-butyl(diphenyl)silyl]oxy]-5-(2-phenylmethoxyethyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]-2-oxopropyl]-5-(2,2-dimethoxyethyl)-3-methoxyoxolan-2-yl]propyl] benzoate
PubChem CID178184721
Molecular FormulaC80H96O15Si2
Molecular Weight1353.80 g/mol
Exact Mass1352.63
IUPAC Name[(2S)-2-benzoyloxy-3-[(2R,3R,4S,5S)-4-[3-[(1S,3R,4S,5R,7R,8S,9S,11R)-4,8-bis[[tert-butyl(diphenyl)silyl]oxy]-5-(2-phenylmethoxyethyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]-2-oxopropyl]-5-(2,2-dimethoxyethyl)-3-methoxyoxolan-2-yl]propyl] benzoate
SMILESCOC(C[C@@H]1O[C@H](C[C@@H](COC(=O)c2ccccc2)OC(=O)c2ccccc2)[C@H](OC)[C@H]1CC(=O)C[C@H]1CC[C@@H]2O[C@@H]3[C@@H](O[C@H](CCOCc4ccccc4)[C@@H]3O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@@H](O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@H]2O1)OC
InChIInChI=1S/C80H96O15Si2/c1-79(2,3)96(61-37-23-13-24-38-61,62-39-25-14-26-40-62)94-73-67(47-48-87-53-55-31-17-10-18-32-55)93-75-74(73)92-66-46-45-59(89-72(66)76(75)95-97(80(4,5)6,63-41-27-15-28-42-63)64-43-29-16-30-44-64)49-58(81)50-65-68(52-70(84-7)85-8)91-69(71(65)86-9)51-60(90-78(83)57-35-21-12-22-36-57)54-88-77(82)56-33-19-11-20-34-56/h10-44,59-60,65-76H,45-54H2,1-9H3/t59-,60+,65+,66+,67-,68+,69-,71-,72+,73+,74+,75-,76+/m1/s1
InChIKeyHXGYQLPKDWGRQW-HCISJWLPSA-N
XLogP11.80
TPSA161.97 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds29
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001353.80
LogP ≤ 511.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [(2S)-2-benzoyloxy-3-[(2R,3R,4S,5S)-4-[3-[(1S,3R,4S,5R,7R,8S,9S,11R)-4,8-bis[[tert-butyl(diphenyl)silyl]oxy]-5-(2-phenylmethoxyethyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]-2-oxopropyl]-5-(2,2-dimethoxyethyl)-3-methoxyoxolan-2-yl]propyl] benzoate with MolForge

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Related Compounds

[(2R,3R,4S,5S)-3,4-dibenzoyloxy-5-[(1R)-2-benzyloxy-1-[(2R,3S,4R,5R)-3,4-dibenzyloxy-5-octoxy-tetrahydrofuran-2-yl]ethoxy]tetrahydrofuran-2-yl]methyl benzoate
CID 15954087
[(2S)-3-[(2R,3R,4S,5S)-4-[3-[(1S,3R,4S,5R,7R,8S,9S,11R)-5-[3-(benzenesulfonyl)-4-[(2R,5S)-4-methylidene-5-[(3S)-5-methyl-3-triethylsilyloxyhepta-5,6-dienyl]oxolan-2-yl]-2-oxobutyl]-4,8-bis[[tert-butyl(diphenyl)silyl]oxy]-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]-2-oxopropyl]-5-(2,2-dimethoxyethyl)-3-methoxyoxolan-2-yl]-2-benzoyloxypropyl] benzoate
CID 141676355
(2S,3S,5R,7R,9S,15S)-9-[[tert-butyl(diphenyl)silyl]oxymethyl]-15-methyl-2-phenylmethoxy-3-(2-phenylmethoxyethyl)-4,6,8-trioxadispiro[4.1.57.35]pentadecan-11-one
CID 11585786
4-(Benzoyloxymethyl) benzyl 2,3-di-O-acetyl-4-O-benzyl-6-O-[tert-butyldiphenylsilyl]-beta-D-glucopyranoside
CID 45273866
[(1S,6R,7S,8S)-7-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-4,4-dimethyl-10-oxo-3,5-dioxatricyclo[6.2.2.01,6]dodecan-8-yl]methyl benzoate
CID 56930738
[(1S,6R,7S,8R,9S)-7-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-9-[(1R,2R)-2-(methoxymethoxy)-5-methylidenecyclopentyl]-4,4-dimethyl-10-oxo-3,5-dioxatricyclo[6.2.2.01,6]dodecan-8-yl]methyl benzoate
CID 56930877
[(1S,6R,7S,8R,9R)-7-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-9-[(1S,2R)-2-(methoxymethoxy)-5-methylidenecyclopentyl]-4,4-dimethyl-10-oxo-9-prop-2-enyl-3,5-dioxatricyclo[6.2.2.01,6]dodecan-8-yl]methyl benzoate
CID 56931015
[(3S)-1,3,4-tris(phenylmethoxy)hex-5-en-2-yl] 3-[(3aS,6R)-6-methoxy-2,2-dimethyl-7-[2-oxo-2-[(3S)-1,3,4-tris(phenylmethoxy)hex-5-en-2-yl]oxyethyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]propanoate
CID 134834001
2-[(2R,3aR,4R,5S,6R,7aR)-2-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3,3a,4,5,6,7a-hexahydrofuro[2,3-b]pyran-2-yl]-1-phenylethanone
CID 134948382
2-[(2R,3aR,4R,5R,6R,7aR)-2-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3,3a,4,5,6,7a-hexahydrofuro[2,3-b]pyran-2-yl]-1-phenylethanone
CID 134948384
dimethyl (2S,3R,4R,4aR,7S,7aS)-3,4-dibenzoyloxy-2-[(4R,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-methyl-6-phenylhexyl]-4a-hydroxy-2-methoxy-5-oxo-4,7-dihydro-3H-furo[3,4-b]pyran-7,7a-dicarboxylate
CID 134956109
(3R,6R)-3-[(2S,3R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methoxy-3,6-dihydro-2H-pyran-3-yl]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-one
CID 134971645

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-benzoyloxy-3-[(2R,3R,4S,5S)-4-[3-[(1S,3R,4S,5R,7R,8S,9S,11R)-4,8-bis[[tert-butyl(diphenyl)silyl]oxy]-5-(2-phenylmethoxyethyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]-2-oxopropyl]-5-(2,2-dimethoxyethyl)-3-methoxyoxolan-2-yl]propyl] benzoate?
The IUPAC name of [(2S)-2-benzoyloxy-3-[(2R,3R,4S,5S)-4-[3-[(1S,3R,4S,5R,7R,8S,9S,11R)-4,8-bis[[tert-butyl(diphenyl)silyl]oxy]-5-(2-phenylmethoxyethyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]-2-oxopropyl]-5-(2,2-dimethoxyethyl)-3-methoxyoxolan-2-yl]propyl] benzoate (CID 178184721) is [(2S)-2-benzoyloxy-3-[(2R,3R,4S,5S)-4-[3-[(1S,3R,4S,5R,7R,8S,9S,11R)-4,8-bis[[tert-butyl(diphenyl)silyl]oxy]-5-(2-phenylmethoxyethyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]-2-oxopropyl]-5-(2,2-dimethoxyethyl)-3-methoxyoxolan-2-yl]propyl] benzoate.
What is the SMILES notation for [(2S)-2-benzoyloxy-3-[(2R,3R,4S,5S)-4-[3-[(1S,3R,4S,5R,7R,8S,9S,11R)-4,8-bis[[tert-butyl(diphenyl)silyl]oxy]-5-(2-phenylmethoxyethyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]-2-oxopropyl]-5-(2,2-dimethoxyethyl)-3-methoxyoxolan-2-yl]propyl] benzoate?
The canonical SMILES for [(2S)-2-benzoyloxy-3-[(2R,3R,4S,5S)-4-[3-[(1S,3R,4S,5R,7R,8S,9S,11R)-4,8-bis[[tert-butyl(diphenyl)silyl]oxy]-5-(2-phenylmethoxyethyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]-2-oxopropyl]-5-(2,2-dimethoxyethyl)-3-methoxyoxolan-2-yl]propyl] benzoate is COC(C[C@@H]1O[C@H](C[C@@H](COC(=O)c2ccccc2)OC(=O)c2ccccc2)[C@H](OC)[C@H]1CC(=O)C[C@H]1CC[C@@H]2O[C@@H]3[C@@H](O[C@H](CCOCc4ccccc4)[C@@H]3O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@@H](O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@H]2O1)OC.
What is the InChIKey of [(2S)-2-benzoyloxy-3-[(2R,3R,4S,5S)-4-[3-[(1S,3R,4S,5R,7R,8S,9S,11R)-4,8-bis[[tert-butyl(diphenyl)silyl]oxy]-5-(2-phenylmethoxyethyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]-2-oxopropyl]-5-(2,2-dimethoxyethyl)-3-methoxyoxolan-2-yl]propyl] benzoate?
The InChIKey is HXGYQLPKDWGRQW-HCISJWLPSA-N. The full InChI is InChI=1S/C80H96O15Si2/c1-79(2,3)96(61-37-23-13-24-38-61,62-39-25-14-26-40-62)94-73-67(47-48-87-53-55-31-17-10-18-32-55)93-75-74(73)92-66-46-45-59(89-72(66)76(75)95-97(80(4,5)6,63-41-27-15-28-42-63)64-43-29-16-30-44-64)49-58(81)50-65-68(52-70(84-7)85-8)91-69(71(65)86-9)51-60(90-78(83)57-35-21-12-22-36-57)54-88-77(82)56-33-19-11-20-34-56/h10-44,59-60,65-76H,45-54H2,1-9H3/t59-,60+,65+,66+,67-,68+,69-,71-,72+,73+,74+,75-,76+/m1/s1.
What are the key properties of [(2S)-2-benzoyloxy-3-[(2R,3R,4S,5S)-4-[3-[(1S,3R,4S,5R,7R,8S,9S,11R)-4,8-bis[[tert-butyl(diphenyl)silyl]oxy]-5-(2-phenylmethoxyethyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]-2-oxopropyl]-5-(2,2-dimethoxyethyl)-3-methoxyoxolan-2-yl]propyl] benzoate?
[(2S)-2-benzoyloxy-3-[(2R,3R,4S,5S)-4-[3-[(1S,3R,4S,5R,7R,8S,9S,11R)-4,8-bis[[tert-butyl(diphenyl)silyl]oxy]-5-(2-phenylmethoxyethyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]-2-oxopropyl]-5-(2,2-dimethoxyethyl)-3-methoxyoxolan-2-yl]propyl] benzoate has a molecular weight of 1353.80 g/mol, XLogP of 11.80, 29 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-benzoyloxy-3-[(2R,3R,4S,5S)-4-[3-[(1S,3R,4S,5R,7R,8S,9S,11R)-4,8-bis[[tert-butyl(diphenyl)silyl]oxy]-5-(2-phenylmethoxyethyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]-2-oxopropyl]-5-(2,2-dimethoxyethyl)-3-methoxyoxolan-2-yl]propyl] benzoate is sourced from PubChem (CID 178184721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).