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

C32H44N2O6Si — CID 10627077

IUPAC5-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
SMILESCOC(=O)c1cc(OCc2ccccc2)c2c(c1)N1C[C@H]3[C@@H]([C@H]1[C@@H]2CO[Si](C)(C)C(C)(C)C)N3C(=O)OC(C)(C)C
InChIInChI=1S/C32H44N2O6Si/c1-31(2,3)40-30(36)34-24-17-33-23-15-21(29(35)37-7)16-25(38-18-20-13-11-10-12-14-20)26(23)22(27(33)28(24)34)19-39-41(8,9)32(4,5)6/h10-16,22,24,27-28H,17-19H2,1-9H3/t22-,24+,27-,28+,34?/m1/s1
InChIKeyDCZAMZIFRZXUHM-HEFHZOALSA-N
MW580.80 g/mol
LogP6.35
Rot. Bonds7

About 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

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 (PubChem CID 10627077) has the molecular formula C32H44N2O6Si and a molecular weight of 580.80 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID10627077
Molecular FormulaC32H44N2O6Si
Molecular Weight580.80 g/mol
Exact Mass580.30
IUPAC Name5-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
SMILESCOC(=O)c1cc(OCc2ccccc2)c2c(c1)N1C[C@H]3[C@@H]([C@H]1[C@@H]2CO[Si](C)(C)C(C)(C)C)N3C(=O)OC(C)(C)C
InChIInChI=1S/C32H44N2O6Si/c1-31(2,3)40-30(36)34-24-17-33-23-15-21(29(35)37-7)16-25(38-18-20-13-11-10-12-14-20)26(23)22(27(33)28(24)34)19-39-41(8,9)32(4,5)6/h10-16,22,24,27-28H,17-19H2,1-9H3/t22-,24+,27-,28+,34?/m1/s1
InChIKeyDCZAMZIFRZXUHM-HEFHZOALSA-N
XLogP6.35
TPSA77.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.80
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
3-O-tert-butyl 7-O-methyl 1-(chloromethyl)-5-phenylmethoxy-1,2-dihydrobenzo[e]indole-3,7-dicarboxylate
CID 137385099
methyl 1-[[(2S,3S)-3-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]aziridin-2-yl]methyl]-3-formyl-4-phenylmethoxyindole-6-carboxylate
CID 10506694
tert-butyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxo-4-(4-phenylmethoxyphenyl)-2H-pyrrole-1-carboxylate
CID 57160145
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
tert-butyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3-dihydroindole-1-carboxylate
CID 134972074
dimethyl (8R,9S,10S,12S)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-9-hydroxy-6-(methoxymethoxy)-14-oxa-1,11-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-triene-4,11-dicarboxylate
CID 11341443
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 (3S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-oxo-3-(4-phenylmethoxyphenyl)pyrrolidine-1-carboxylate
CID 10839455
methyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[[(6-methoxy-3-phenylmethoxy-2-pyridinyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyridine-4-carboxylate
CID 131747132
1-O-tert-butyl 2-O,5-O-dimethyl (2R,3R,4R,5R)-3,4-bis(phenylmethoxy)pyrrolidine-1,2,5-tricarboxylate
CID 10907216

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)c1cc(OCc2ccccc2)c2c(c1)N1C[C@H]3[C@@H]([C@H]1[C@@H]2CO[Si](C)(C)C(C)(C)C)N3C(=O)OC(C)(C)C.
What is the InChIKey of 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?
The InChIKey is DCZAMZIFRZXUHM-HEFHZOALSA-N. The full InChI is InChI=1S/C32H44N2O6Si/c1-31(2,3)40-30(36)34-24-17-33-23-15-21(29(35)37-7)16-25(38-18-20-13-11-10-12-14-20)26(23)22(27(33)28(24)34)19-39-41(8,9)32(4,5)6/h10-16,22,24,27-28H,17-19H2,1-9H3/t22-,24+,27-,28+,34?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 580.80 g/mol, XLogP of 6.35, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10627077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).