[(3S,4R,6S)-2-[[(6R,8R,8aS)-7-(9H-fluoren-9-ylmethoxycarbonylamino)-8-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxymethyl]-5-azido-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-3-phenylmethoxyoxan-4-yl] prop-2-enyl carbonate

C54H66N4O12Si — CID 90761227

IUPAC[(3S,4R,6S)-2-[[(6R,8R,8aS)-7-(9H-fluoren-9-ylmethoxycarbonylamino)-8-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxymethyl]-5-azido-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-3-phenylmethoxyoxan-4-yl] prop-2-enyl carbonate
SMILESC=CCOC(=O)O[C@@H]1C(N=[N+]=[N-])[C@H](O[Si](C)(C)C(C)(C)C(C)C)OC(CO[C@@H]2OC3COC(c4ccccc4)O[C@H]3[C@H](C)C2NC(=O)OCC2c3ccccc3-c3ccccc32)[C@H]1OCc1ccccc1
InChIInChI=1S/C54H66N4O12Si/c1-9-28-61-53(60)69-48-45(57-58-55)51(70-71(7,8)54(5,6)33(2)3)67-43(47(48)62-29-35-20-12-10-13-21-35)32-64-50-44(34(4)46-42(66-50)31-63-49(68-46)36-22-14-11-15-23-36)56-52(59)65-30-41-39-26-18-16-24-37(39)38-25-17-19-27-40(38)41/h9-27,33-34,41-51H,1,28-32H2,2-8H3,(H,56,59)/t34-,42?,43?,44?,45?,46+,47-,48-,49?,50-,51+/m1/s1
InChIKeyRMKKWDUCHBBZQJ-VCMMGSFZSA-N
MW991.22 g/mol
LogP10.74
Rot. Bonds18

About [(3S,4R,6S)-2-[[(6R,8R,8aS)-7-(9H-fluoren-9-ylmethoxycarbonylamino)-8-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxymethyl]-5-azido-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-3-phenylmethoxyoxan-4-yl] prop-2-enyl carbonate

[(3S,4R,6S)-2-[[(6R,8R,8aS)-7-(9H-fluoren-9-ylmethoxycarbonylamino)-8-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxymethyl]-5-azido-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-3-phenylmethoxyoxan-4-yl] prop-2-enyl carbonate (PubChem CID 90761227) has the molecular formula C54H66N4O12Si and a molecular weight of 991.22 g/mol. Its IUPAC name is [(3S,4R,6S)-2-[[(6R,8R,8aS)-7-(9H-fluoren-9-ylmethoxycarbonylamino)-8-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxymethyl]-5-azido-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-3-phenylmethoxyoxan-4-yl] prop-2-enyl carbonate.

Molecular Properties

Compound Name[(3S,4R,6S)-2-[[(6R,8R,8aS)-7-(9H-fluoren-9-ylmethoxycarbonylamino)-8-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxymethyl]-5-azido-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-3-phenylmethoxyoxan-4-yl] prop-2-enyl carbonate
PubChem CID90761227
Molecular FormulaC54H66N4O12Si
Molecular Weight991.22 g/mol
Exact Mass990.44
IUPAC Name[(3S,4R,6S)-2-[[(6R,8R,8aS)-7-(9H-fluoren-9-ylmethoxycarbonylamino)-8-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxymethyl]-5-azido-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-3-phenylmethoxyoxan-4-yl] prop-2-enyl carbonate
SMILESC=CCOC(=O)O[C@@H]1C(N=[N+]=[N-])[C@H](O[Si](C)(C)C(C)(C)C(C)C)OC(CO[C@@H]2OC3COC(c4ccccc4)O[C@H]3[C@H](C)C2NC(=O)OCC2c3ccccc3-c3ccccc32)[C@H]1OCc1ccccc1
InChIInChI=1S/C54H66N4O12Si/c1-9-28-61-53(60)69-48-45(57-58-55)51(70-71(7,8)54(5,6)33(2)3)67-43(47(48)62-29-35-20-12-10-13-21-35)32-64-50-44(34(4)46-42(66-50)31-63-49(68-46)36-22-14-11-15-23-36)56-52(59)65-30-41-39-26-18-16-24-37(39)38-25-17-19-27-40(38)41/h9-27,33-34,41-51H,1,28-32H2,2-8H3,(H,56,59)/t34-,42?,43?,44?,45?,46+,47-,48-,49?,50-,51+/m1/s1
InChIKeyRMKKWDUCHBBZQJ-VCMMGSFZSA-N
XLogP10.74
TPSA187.23 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500991.22
LogP ≤ 510.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(3S,4R,6S)-2-[[(6R,8R,8aS)-7-(9H-fluoren-9-ylmethoxycarbonylamino)-8-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxymethyl]-5-azido-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-3-phenylmethoxyoxan-4-yl] prop-2-enyl carbonate with MolForge

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Related Compounds

[(2S,4R,5R)-3-azido-2-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-6-(hydroxymethyl)-5-phenylmethoxyoxan-4-yl] prop-2-enyl carbonate
CID 146031549
[3-[(7-acetyloxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-5-azido-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-4-phenylmethoxyoxan-2-yl]methyl 4-oxopentanoate
CID 134998357
(1R,4R,6R,7S,8S)-8-[[(2R,4aR,7R,8R,8aS)-7-azido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-7-phenylmethoxy-2,5-dioxabicyclo[2.2.2]octan-3-one
CID 11147102
[(2R,4aR,6S,7R,8S,8aR)-6-methoxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 9H-fluoren-9-ylmethyl carbonate
CID 11456129
benzyl (2S,3R)-3-[[(2S,4aR,6S,7R,8R,8aR)-7-azido-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate
CID 10952629
tert-butyl (2S,3R)-3-[[(2S,4aR,6S,7R,8R,8aR)-7-azido-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate
CID 10747034
[(2R,3R,4S,5R,6S)-2-[[(4aR,6R,7S,8R,8aS)-7-azido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxymethyl]-4,5-dibenzoyloxy-6-methoxyoxan-3-yl] benzoate
CID 102371933
(6R,8S,8aS)-8-methyl-2-phenyl-7-phenylmethoxy-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine;2,2,2-trichloroethyl N-[(2S,4R,5S)-5-[[(6R,8S,8aS)-8-methyl-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-6-ethyl-4-methyloxan-3-yl]carbamate;2,2,2-trichloroethyl N-[(2S,4R,5S)-2-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-6-ethyl-5-hydroxy-4-methyloxan-3-yl]carbamate
CID 159417960
prop-2-enyl N-[(4aR,6S,7R,8R,8aS)-8-hydroxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate
CID 166759299
[(2S,3R,4R,5S,6R)-5-[[(2R,4aR,6S,7S,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3-azido-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-tert-butyl-dimethylsilane
CID 15606027
[(2R,3S,4R,5R,6S)-5-azido-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-3-hydroxy-4-phenylmethoxyoxan-2-yl]methyl acetate
CID 102167538
2,2,2-trichloroethyl N-[(6S,8aS)-2-phenyl-8-phenylmethoxy-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate
CID 135017387

Frequently Asked Questions

What is the IUPAC name of [(3S,4R,6S)-2-[[(6R,8R,8aS)-7-(9H-fluoren-9-ylmethoxycarbonylamino)-8-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxymethyl]-5-azido-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-3-phenylmethoxyoxan-4-yl] prop-2-enyl carbonate?
The IUPAC name of [(3S,4R,6S)-2-[[(6R,8R,8aS)-7-(9H-fluoren-9-ylmethoxycarbonylamino)-8-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxymethyl]-5-azido-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-3-phenylmethoxyoxan-4-yl] prop-2-enyl carbonate (CID 90761227) is [(3S,4R,6S)-2-[[(6R,8R,8aS)-7-(9H-fluoren-9-ylmethoxycarbonylamino)-8-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxymethyl]-5-azido-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-3-phenylmethoxyoxan-4-yl] prop-2-enyl carbonate.
What is the SMILES notation for [(3S,4R,6S)-2-[[(6R,8R,8aS)-7-(9H-fluoren-9-ylmethoxycarbonylamino)-8-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxymethyl]-5-azido-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-3-phenylmethoxyoxan-4-yl] prop-2-enyl carbonate?
The canonical SMILES for [(3S,4R,6S)-2-[[(6R,8R,8aS)-7-(9H-fluoren-9-ylmethoxycarbonylamino)-8-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxymethyl]-5-azido-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-3-phenylmethoxyoxan-4-yl] prop-2-enyl carbonate is C=CCOC(=O)O[C@@H]1C(N=[N+]=[N-])[C@H](O[Si](C)(C)C(C)(C)C(C)C)OC(CO[C@@H]2OC3COC(c4ccccc4)O[C@H]3[C@H](C)C2NC(=O)OCC2c3ccccc3-c3ccccc32)[C@H]1OCc1ccccc1.
What is the InChIKey of [(3S,4R,6S)-2-[[(6R,8R,8aS)-7-(9H-fluoren-9-ylmethoxycarbonylamino)-8-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxymethyl]-5-azido-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-3-phenylmethoxyoxan-4-yl] prop-2-enyl carbonate?
The InChIKey is RMKKWDUCHBBZQJ-VCMMGSFZSA-N. The full InChI is InChI=1S/C54H66N4O12Si/c1-9-28-61-53(60)69-48-45(57-58-55)51(70-71(7,8)54(5,6)33(2)3)67-43(47(48)62-29-35-20-12-10-13-21-35)32-64-50-44(34(4)46-42(66-50)31-63-49(68-46)36-22-14-11-15-23-36)56-52(59)65-30-41-39-26-18-16-24-37(39)38-25-17-19-27-40(38)41/h9-27,33-34,41-51H,1,28-32H2,2-8H3,(H,56,59)/t34-,42?,43?,44?,45?,46+,47-,48-,49?,50-,51+/m1/s1.
What are the key properties of [(3S,4R,6S)-2-[[(6R,8R,8aS)-7-(9H-fluoren-9-ylmethoxycarbonylamino)-8-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxymethyl]-5-azido-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-3-phenylmethoxyoxan-4-yl] prop-2-enyl carbonate?
[(3S,4R,6S)-2-[[(6R,8R,8aS)-7-(9H-fluoren-9-ylmethoxycarbonylamino)-8-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxymethyl]-5-azido-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-3-phenylmethoxyoxan-4-yl] prop-2-enyl carbonate has a molecular weight of 991.22 g/mol, XLogP of 10.74, 18 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R,6S)-2-[[(6R,8R,8aS)-7-(9H-fluoren-9-ylmethoxycarbonylamino)-8-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxymethyl]-5-azido-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-3-phenylmethoxyoxan-4-yl] prop-2-enyl carbonate is sourced from PubChem (CID 90761227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).