[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-5-phenylmethoxy-6-prop-2-enoxyoxan-3-yl]oxyoxan-2-yl]methyl acetate

C73H86O19Si — CID 102092373

IUPAC[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-5-phenylmethoxy-6-prop-2-enoxyoxan-3-yl]oxyoxan-2-yl]methyl acetate
SMILESC=CCO[C@@H]1O[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H](O[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@H](O[C@@H]2O[C@@H](C)[C@@H](OCc3ccccc3)[C@@H](OCc3ccccc3)C2OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C73H86O19Si/c1-10-41-78-70-68(83-45-56-35-23-14-24-36-56)65(92-71-67(82-44-55-33-21-13-22-34-55)64(81-43-54-31-19-12-20-32-54)61(48(2)85-71)80-42-53-29-17-11-18-30-53)63(60(89-70)47-84-93(73(7,8)9,57-37-25-15-26-38-57)58-39-27-16-28-40-58)91-72-69(88-52(6)77)66(87-51(5)76)62(86-50(4)75)59(90-72)46-79-49(3)74/h10-40,48,59-72H,1,41-47H2,2-9H3/t48-,59+,60+,61+,62-,63+,64+,65-,66-,67?,68+,69+,70+,71-,72-/m0/s1
InChIKeyKMPKUGKMGDXQPD-YOJLDRBWSA-N
MW1295.56 g/mol
LogP9.43
Rot. Bonds29

About [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-5-phenylmethoxy-6-prop-2-enoxyoxan-3-yl]oxyoxan-2-yl]methyl acetate

[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-5-phenylmethoxy-6-prop-2-enoxyoxan-3-yl]oxyoxan-2-yl]methyl acetate (PubChem CID 102092373) has the molecular formula C73H86O19Si and a molecular weight of 1295.56 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-5-phenylmethoxy-6-prop-2-enoxyoxan-3-yl]oxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-5-phenylmethoxy-6-prop-2-enoxyoxan-3-yl]oxyoxan-2-yl]methyl acetate
PubChem CID102092373
Molecular FormulaC73H86O19Si
Molecular Weight1295.56 g/mol
Exact Mass1294.55
IUPAC Name[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-5-phenylmethoxy-6-prop-2-enoxyoxan-3-yl]oxyoxan-2-yl]methyl acetate
SMILESC=CCO[C@@H]1O[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H](O[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@H](O[C@@H]2O[C@@H](C)[C@@H](OCc3ccccc3)[C@@H](OCc3ccccc3)C2OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C73H86O19Si/c1-10-41-78-70-68(83-45-56-35-23-14-24-36-56)65(92-71-67(82-44-55-33-21-13-22-34-55)64(81-43-54-31-19-12-20-32-54)61(48(2)85-71)80-42-53-29-17-11-18-30-53)63(60(89-70)47-84-93(73(7,8)9,57-37-25-15-26-38-57)58-39-27-16-28-40-58)91-72-69(88-52(6)77)66(87-51(5)76)62(86-50(4)75)59(90-72)46-79-49(3)74/h10-40,48,59-72H,1,41-47H2,2-9H3/t48-,59+,60+,61+,62-,63+,64+,65-,66-,67?,68+,69+,70+,71-,72-/m0/s1
InChIKeyKMPKUGKMGDXQPD-YOJLDRBWSA-N
XLogP9.43
TPSA206.73 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds29
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001295.56
LogP ≤ 59.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-5-phenylmethoxy-6-prop-2-enoxyoxan-3-yl]oxyoxan-2-yl]methyl acetate with MolForge

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Launch Full Analysis

Related Compounds

[(2R,3S,4S,5R,6S)-4,5-diacetyloxy-6-[(2R,3R,4S,5R,6R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-5-phenylmethoxy-6-prop-2-enoxyoxan-3-yl]oxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 102092374
[(2R,3S,4S,5R,6S)-4,5-diacetyloxy-6-[(2R,3R,4S,5R,6R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-hydroxy-4-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-5-phenylmethoxyoxan-3-yl]oxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 171123674
[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-[(2R,3R,5S,6S)-2,3,5,6-tetraacetyloxy-4-phenylmethoxycyclohexyl]oxy-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 102152290
[(3R,4S,6S)-4,5-diacetyloxy-6-[(3R,4R,6S)-6-methyl-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3-[(2S,4S,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 90079092
[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[[(2R,3R,4S,5S,6R)-4,5-bis(phenylmethoxy)-3,6-bis[[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy]oxan-2-yl]methoxy]oxan-2-yl]methyl acetate
CID 101470707
[(3R,6S)-3,4,5-triacetyloxy-6-[(2S,5S)-2-[(2R,5S)-2-methoxy-6-methyl-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-6-methyl-5-phenylmethoxy-4-[(2S,5S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxyoxan-2-yl]methyl acetate
CID 134831063
[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-phenylmethoxy-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 23246983
[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-prop-2-enoxyoxan-2-yl]methyl acetate
CID 71732637
[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-[(2R,3R,4R,5S,6S)-6-methyl-5-phenylmethoxy-2-prop-2-enoxy-4-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-5-[(2,2,2-trichloroacetyl)amino]oxan-2-yl]methyl acetate
CID 25258997
[(2S,3S,4R,5R,6S)-4,5-diacetyloxy-6-[(2S,3R,4R,5S,6S)-2-acetyloxy-6-methyl-3-phenylmethoxy-5-prop-2-enoxyoxan-4-yl]oxy-2-methyloxan-3-yl] acetate
CID 25171721
[(2R,3S,4S,5R,6S)-6-[(2S,3S,4R,5R,6R)-5-[(2R,3R,4S,5S,6R)-5-acetyloxy-6-(methoxycarbonyloxymethyl)-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-2-methyl-4-phenylmethoxy-6-prop-2-enoxyoxan-3-yl]oxy-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate
CID 102502438
[(2S,3R,4S,5S,6R)-3,4,6-triacetyloxy-5-[(2R,3S,4S,5R,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-phenylmethoxyoxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 118869888

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-5-phenylmethoxy-6-prop-2-enoxyoxan-3-yl]oxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-5-phenylmethoxy-6-prop-2-enoxyoxan-3-yl]oxyoxan-2-yl]methyl acetate (CID 102092373) is [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-5-phenylmethoxy-6-prop-2-enoxyoxan-3-yl]oxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-5-phenylmethoxy-6-prop-2-enoxyoxan-3-yl]oxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-5-phenylmethoxy-6-prop-2-enoxyoxan-3-yl]oxyoxan-2-yl]methyl acetate is C=CCO[C@@H]1O[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H](O[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@H](O[C@@H]2O[C@@H](C)[C@@H](OCc3ccccc3)[C@@H](OCc3ccccc3)C2OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-5-phenylmethoxy-6-prop-2-enoxyoxan-3-yl]oxyoxan-2-yl]methyl acetate?
The InChIKey is KMPKUGKMGDXQPD-YOJLDRBWSA-N. The full InChI is InChI=1S/C73H86O19Si/c1-10-41-78-70-68(83-45-56-35-23-14-24-36-56)65(92-71-67(82-44-55-33-21-13-22-34-55)64(81-43-54-31-19-12-20-32-54)61(48(2)85-71)80-42-53-29-17-11-18-30-53)63(60(89-70)47-84-93(73(7,8)9,57-37-25-15-26-38-57)58-39-27-16-28-40-58)91-72-69(88-52(6)77)66(87-51(5)76)62(86-50(4)75)59(90-72)46-79-49(3)74/h10-40,48,59-72H,1,41-47H2,2-9H3/t48-,59+,60+,61+,62-,63+,64+,65-,66-,67?,68+,69+,70+,71-,72-/m0/s1.
What are the key properties of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-5-phenylmethoxy-6-prop-2-enoxyoxan-3-yl]oxyoxan-2-yl]methyl acetate?
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-5-phenylmethoxy-6-prop-2-enoxyoxan-3-yl]oxyoxan-2-yl]methyl acetate has a molecular weight of 1295.56 g/mol, XLogP of 9.43, 29 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-5-phenylmethoxy-6-prop-2-enoxyoxan-3-yl]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 102092373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).