[(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-oxoethyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]-2-oxopropyl]-5-(2,2-dimethoxyethyl)-3-methoxyoxolan-2-yl]propyl] benzoate

C73H88O15Si2 — CID 178184720

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-oxoethyl)-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](CC=O)[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/C73H88O15Si2/c1-72(2,3)89(54-32-20-12-21-33-54,55-34-22-13-23-35-55)87-66-60(42-43-74)86-68-67(66)85-59-41-40-52(82-65(59)69(68)88-90(73(4,5)6,56-36-24-14-25-37-56)57-38-26-15-27-39-57)44-51(75)45-58-61(47-63(78-7)79-8)84-62(64(58)80-9)46-53(83-71(77)50-30-18-11-19-31-50)48-81-70(76)49-28-16-10-17-29-49/h10-39,43,52-53,58-69H,40-42,44-48H2,1-9H3/t52-,53+,58+,59+,60-,61+,62-,64-,65+,66+,67+,68-,69+/m1/s1
InChIKeyCXRJMLIEUWDIAN-JXKLWUTFSA-N
MW1261.66 g/mol
LogP9.78
Rot. Bonds26

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-oxoethyl)-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-oxoethyl)-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 178184720) has the molecular formula C73H88O15Si2 and a molecular weight of 1261.66 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-oxoethyl)-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-oxoethyl)-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 CID178184720
Molecular FormulaC73H88O15Si2
Molecular Weight1261.66 g/mol
Exact Mass1260.57
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-oxoethyl)-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](CC=O)[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/C73H88O15Si2/c1-72(2,3)89(54-32-20-12-21-33-54,55-34-22-13-23-35-55)87-66-60(42-43-74)86-68-67(66)85-59-41-40-52(82-65(59)69(68)88-90(73(4,5)6,56-36-24-14-25-37-56)57-38-26-15-27-39-57)44-51(75)45-58-61(47-63(78-7)79-8)84-62(64(58)80-9)46-53(83-71(77)50-30-18-11-19-31-50)48-81-70(76)49-28-16-10-17-29-49/h10-39,43,52-53,58-69H,40-42,44-48H2,1-9H3/t52-,53+,58+,59+,60-,61+,62-,64-,65+,66+,67+,68-,69+/m1/s1
InChIKeyCXRJMLIEUWDIAN-JXKLWUTFSA-N
XLogP9.78
TPSA169.81 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds26
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001261.66
LogP ≤ 59.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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-oxoethyl)-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

[(2S)-3-[(2R,3R,5S)-4-[3-[(1S,3R,4S,5R,7R,8S,9S,11R)-4,8-bis[[tert-butyl(diphenyl)silyl]oxy]-5-[3-[methoxy(methyl)phosphoryl]-2-oxopropyl]-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]-2-oxopropyl]-5-(2,2-dimethoxyethyl)-3-methyloxolan-2-yl]-2-methylpropyl] benzoate
CID 159962091
2-[(1S,3R,4S,5R,7R,8S,9S)-4,8-bis[[tert-butyl(diphenyl)silyl]oxy]-5-(2-hydroxybut-3-enyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]ethyl 2,2-dimethylpropanoate
CID 140830860
2-[(1S,3R,4S,7R,8S,9S,11R)-4,8-bis[[tert-butyl(diphenyl)silyl]oxy]-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetaldehyde;1-[(1S,3R,4S,7R,8S,9S,11R)-4,8-bis[[tert-butyl(diphenyl)silyl]oxy]-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]-3-[(2S,4R,5R)-2-(2,2-dimethoxyethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-3-yl]propan-2-one;[(3S)-1-[(5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylideneoxolan-2-yl]-5-methylhepta-5,6-dien-3-yl] 4-nitrobenzoate;[(3S)-5-methyl-1-[(5S)-3-methylidene-5-propyloxolan-2-yl]hepta-5,6-dien-3-yl] 4-nitrobenzoate;[(3S)-5-methyl-1-[(5S)-5-methyl-3-methylideneoxolan-2-yl]hepta-5,6-dien-3-yl] 4-nitrobenzoate
CID 160937100
[2-benzoyloxy-3-[(2R,3S,4R,5S)-4-ethyl-3-(hydroxymethyl)-5-(2-oxoethyl)oxolan-2-yl]propyl] benzoate
CID 160546023
[(2S)-3-[(3aR,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-benzoyloxypropyl] benzoate
CID 155130367
[(2S)-3-[(1S,2S,3R,4R,5S,6R,17S,19R,23S,25R,26R,31R,34S)-2,5-bis[[tert-butyl(diphenyl)silyl]oxy]-19,26-dimethyl-13,20-dimethylidene-8,29-dioxo-24,35,36,37,38,39-hexaoxaheptacyclo[29.3.1.13,6.14,34.111,14.117,21.023,27]nonatriacontan-25-yl]-2-methylpropyl] benzoate
CID 157169281
2-[(1S,3R,4S,5R,8S,9S,11R)-5-[3-(benzenesulfonyl)-4-[(5S)-5-[(3S)-3,5-dimethylhepta-5,6-dienyl]-4-methylideneoxolan-2-yl]-2-oxobutyl]-4,8-bis[[tert-butyl(diphenyl)silyl]oxy]-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetic acid
CID 157322178
[1-[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-(2,3-dibenzoyloxypropyl)-4-methoxyoxolan-2-yl]-4-methyl-3-methylidenepent-4-en-2-yl] 3,5-dinitrobenzoate
CID 155210665
[3-[(2R,3R,5S)-4-(benzenesulfonylmethyl)-5-[[6-[3-(2,2-dimethylpropanoyloxy)propyl]-4-methyl-3-methylideneoxan-2-yl]methyl]-3-methoxyoxolan-2-yl]-2-benzoyloxypropyl] benzoate
CID 118056817
[(2S,3S,4R,5R)-4-benzoyloxy-3-[tert-butyl(diphenyl)silyl]oxy-5-hydroxyoxolan-2-yl]methyl benzoate
CID 171122516
[(2S,3R,4S,4aS,6R,7R,8aS)-2-(2-methoxypropyl)-4,7-dimethyl-6-propyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl] 2-[(1S,3R,4S,7S,8S,9R,11R)-4-[tert-butyl(diphenyl)silyl]oxy-5-[4-[(2S,5S)-5-[(3S)-3,5-dimethylhepta-5,6-dienyl]-4-methylideneoxolan-2-yl]-2-oxo-3-phenylbutyl]-8-methyl-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetate
CID 159192229
(1S)-1-(benzenesulfonyl)-1-[(2S,3S,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxy-2-[[(2R,4R,6S)-4-methyl-3-methylidene-6-[2-[(2S,5R)-3-methylidene-5-[(E)-3-prop-2-enoxyprop-1-enyl]oxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-3-yl]-3-[(1S,3R,4S,5R,7R,8S,9S,11R)-4,8-bis[[tert-butyl(diphenyl)silyl]oxy]-5-(2-triethylsilyloxybut-3-enyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]propan-2-one
CID 131749843

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-oxoethyl)-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-oxoethyl)-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 178184720) 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-oxoethyl)-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-oxoethyl)-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-oxoethyl)-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](CC=O)[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-oxoethyl)-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 CXRJMLIEUWDIAN-JXKLWUTFSA-N. The full InChI is InChI=1S/C73H88O15Si2/c1-72(2,3)89(54-32-20-12-21-33-54,55-34-22-13-23-35-55)87-66-60(42-43-74)86-68-67(66)85-59-41-40-52(82-65(59)69(68)88-90(73(4,5)6,56-36-24-14-25-37-56)57-38-26-15-27-39-57)44-51(75)45-58-61(47-63(78-7)79-8)84-62(64(58)80-9)46-53(83-71(77)50-30-18-11-19-31-50)48-81-70(76)49-28-16-10-17-29-49/h10-39,43,52-53,58-69H,40-42,44-48H2,1-9H3/t52-,53+,58+,59+,60-,61+,62-,64-,65+,66+,67+,68-,69+/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-oxoethyl)-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-oxoethyl)-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 1261.66 g/mol, XLogP of 9.78, 26 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-oxoethyl)-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 178184720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).