5-O-tert-butyl 12-O-methyl (4S,6R,8R)-11-acetyloxy-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-formyl-10-phenylmethoxy-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),10,12-triene-5,12-dicarboxylate

C35H46N2O9Si — CID 10558393

IUPAC5-O-tert-butyl 12-O-methyl (4S,6R,8R)-11-acetyloxy-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-formyl-10-phenylmethoxy-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),10,12-triene-5,12-dicarboxylate
SMILESCOC(=O)c1cc2c(c(OCc3ccccc3)c1OC(C)=O)[C@](C=O)(CO[Si](C)(C)C(C)(C)C)C1[C@@H]3[C@H](CN21)N3C(=O)OC(C)(C)C
InChIInChI=1S/C35H46N2O9Si/c1-21(39)45-28-23(31(40)42-8)16-24-26(29(28)43-18-22-14-12-11-13-15-22)35(19-38,20-44-47(9,10)34(5,6)7)30-27-25(17-36(24)30)37(27)32(41)46-33(2,3)4/h11-16,19,25,27,30H,17-18,20H2,1-10H3/t25-,27-,30?,35-,37?/m0/s1
InChIKeyWXKMULMMIKHBPU-LUZOMEJWSA-N
MW666.84 g/mol
LogP5.63
Rot. Bonds9

About 5-O-tert-butyl 12-O-methyl (4S,6R,8R)-11-acetyloxy-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-formyl-10-phenylmethoxy-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),10,12-triene-5,12-dicarboxylate

5-O-tert-butyl 12-O-methyl (4S,6R,8R)-11-acetyloxy-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-formyl-10-phenylmethoxy-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),10,12-triene-5,12-dicarboxylate (PubChem CID 10558393) has the molecular formula C35H46N2O9Si and a molecular weight of 666.84 g/mol. Its IUPAC name is 5-O-tert-butyl 12-O-methyl (4S,6R,8R)-11-acetyloxy-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-formyl-10-phenylmethoxy-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),10,12-triene-5,12-dicarboxylate.

Molecular Properties

Compound Name5-O-tert-butyl 12-O-methyl (4S,6R,8R)-11-acetyloxy-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-formyl-10-phenylmethoxy-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),10,12-triene-5,12-dicarboxylate
PubChem CID10558393
Molecular FormulaC35H46N2O9Si
Molecular Weight666.84 g/mol
Exact Mass666.30
IUPAC Name5-O-tert-butyl 12-O-methyl (4S,6R,8R)-11-acetyloxy-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-formyl-10-phenylmethoxy-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),10,12-triene-5,12-dicarboxylate
SMILESCOC(=O)c1cc2c(c(OCc3ccccc3)c1OC(C)=O)[C@](C=O)(CO[Si](C)(C)C(C)(C)C)C1[C@@H]3[C@H](CN21)N3C(=O)OC(C)(C)C
InChIInChI=1S/C35H46N2O9Si/c1-21(39)45-28-23(31(40)42-8)16-24-26(29(28)43-18-22-14-12-11-13-15-22)35(19-38,20-44-47(9,10)34(5,6)7)30-27-25(17-36(24)30)37(27)32(41)46-33(2,3)4/h11-16,19,25,27,30H,17-18,20H2,1-10H3/t25-,27-,30?,35-,37?/m0/s1
InChIKeyWXKMULMMIKHBPU-LUZOMEJWSA-N
XLogP5.63
TPSA120.68 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.84
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

5-O-tert-butyl 12-O-methyl (4S,6R,8R)-13-acetyloxy-8-[[tert-butyl(dimethyl)silyl]oxymethoxymethyl]-8-formyl-10-phenylmethoxy-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(13),9,11-triene-5,12-dicarboxylate
CID 10654061
5-O-tert-butyl 12-O-methyl (4S,6R,7R,8R)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-10-phenylmethoxy-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),10,12-triene-5,12-dicarboxylate
CID 10627077
1-O-tert-butyl 2-O,5-O-dimethyl (2R,3R,4R,5R)-3,4-bis(phenylmethoxy)pyrrolidine-1,2,5-tricarboxylate
CID 10907216
6-O-tert-butyl 1-O-methyl (8S)-8-(acetyloxymethyl)-4-phenylmethoxy-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1,6-dicarboxylate
CID 57186045
methyl 1-[[(2S,3S)-3-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]aziridin-2-yl]methyl]-3-formyl-4-phenylmethoxyindole-6-carboxylate
CID 10506694
3-O-tert-butyl 7-O-methyl 1-(chloromethyl)-5-phenylmethoxy-1,2-dihydrobenzo[e]indole-3,7-dicarboxylate
CID 137385099
3-O,6-O-ditert-butyl 2-O-methyl 8-(chloromethyl)-4-phenylmethoxy-7,8-dihydropyrrolo[3,2-e]indole-2,3,6-tricarboxylate
CID 10918841
tert-butyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3-dihydroindole-1-carboxylate
CID 134972074
tert-butyl (3S,4R,5R)-2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-hydroxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
CID 46209836
methyl 5-bromo-2,4-bis(phenylmethoxy)-3-(tritert-butylsilyloxymethyl)benzoate
CID 123962491
tert-butyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxo-4-(4-phenylmethoxyphenyl)-2H-pyrrole-1-carboxylate
CID 57160145
tert-butyl (3S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-oxo-3-(4-phenylmethoxyphenyl)pyrrolidine-1-carboxylate
CID 10839455

Frequently Asked Questions

What is the IUPAC name of 5-O-tert-butyl 12-O-methyl (4S,6R,8R)-11-acetyloxy-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-formyl-10-phenylmethoxy-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),10,12-triene-5,12-dicarboxylate?
The IUPAC name of 5-O-tert-butyl 12-O-methyl (4S,6R,8R)-11-acetyloxy-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-formyl-10-phenylmethoxy-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),10,12-triene-5,12-dicarboxylate (CID 10558393) is 5-O-tert-butyl 12-O-methyl (4S,6R,8R)-11-acetyloxy-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-formyl-10-phenylmethoxy-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),10,12-triene-5,12-dicarboxylate.
What is the SMILES notation for 5-O-tert-butyl 12-O-methyl (4S,6R,8R)-11-acetyloxy-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-formyl-10-phenylmethoxy-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),10,12-triene-5,12-dicarboxylate?
The canonical SMILES for 5-O-tert-butyl 12-O-methyl (4S,6R,8R)-11-acetyloxy-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-formyl-10-phenylmethoxy-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),10,12-triene-5,12-dicarboxylate is COC(=O)c1cc2c(c(OCc3ccccc3)c1OC(C)=O)[C@](C=O)(CO[Si](C)(C)C(C)(C)C)C1[C@@H]3[C@H](CN21)N3C(=O)OC(C)(C)C.
What is the InChIKey of 5-O-tert-butyl 12-O-methyl (4S,6R,8R)-11-acetyloxy-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-formyl-10-phenylmethoxy-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),10,12-triene-5,12-dicarboxylate?
The InChIKey is WXKMULMMIKHBPU-LUZOMEJWSA-N. The full InChI is InChI=1S/C35H46N2O9Si/c1-21(39)45-28-23(31(40)42-8)16-24-26(29(28)43-18-22-14-12-11-13-15-22)35(19-38,20-44-47(9,10)34(5,6)7)30-27-25(17-36(24)30)37(27)32(41)46-33(2,3)4/h11-16,19,25,27,30H,17-18,20H2,1-10H3/t25-,27-,30?,35-,37?/m0/s1.
What are the key properties of 5-O-tert-butyl 12-O-methyl (4S,6R,8R)-11-acetyloxy-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-formyl-10-phenylmethoxy-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),10,12-triene-5,12-dicarboxylate?
5-O-tert-butyl 12-O-methyl (4S,6R,8R)-11-acetyloxy-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-formyl-10-phenylmethoxy-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),10,12-triene-5,12-dicarboxylate has a molecular weight of 666.84 g/mol, XLogP of 5.63, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-tert-butyl 12-O-methyl (4S,6R,8R)-11-acetyloxy-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-formyl-10-phenylmethoxy-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),10,12-triene-5,12-dicarboxylate is sourced from PubChem (CID 10558393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).