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

C24H36N2O9Si — CID 11341443

IUPACdimethyl (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
SMILESCOCOc1cc(C(=O)OC)cc2c1[C@H](CO[Si](C)(C)C(C)(C)C)[C@]1(O)ON2C[C@H]2[C@@H]1N2C(=O)OC
InChIInChI=1S/C24H36N2O9Si/c1-23(2,3)36(7,8)34-12-15-19-16(9-14(21(27)31-5)10-18(19)33-13-30-4)25-11-17-20(24(15,29)35-25)26(17)22(28)32-6/h9-10,15,17,20,29H,11-13H2,1-8H3/t15-,17-,20-,24-,26?/m0/s1
InChIKeyDXLQHFIXSGAYHB-BHGAJFDVSA-N
MW524.64 g/mol
LogP2.83
Rot. Bonds7

About 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

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 (PubChem CID 11341443) has the molecular formula C24H36N2O9Si and a molecular weight of 524.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namedimethyl (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
PubChem CID11341443
Molecular FormulaC24H36N2O9Si
Molecular Weight524.64 g/mol
Exact Mass524.22
IUPAC Namedimethyl (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
SMILESCOCOc1cc(C(=O)OC)cc2c1[C@H](CO[Si](C)(C)C(C)(C)C)[C@]1(O)ON2C[C@H]2[C@@H]1N2C(=O)OC
InChIInChI=1S/C24H36N2O9Si/c1-23(2,3)36(7,8)34-12-15-19-16(9-14(21(27)31-5)10-18(19)33-13-30-4)25-11-17-20(24(15,29)35-25)26(17)22(28)32-6/h9-10,15,17,20,29H,11-13H2,1-8H3/t15-,17-,20-,24-,26?/m0/s1
InChIKeyDXLQHFIXSGAYHB-BHGAJFDVSA-N
XLogP2.83
TPSA116.00 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.64
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCOc1cc(C(=O)OC)cc2c1[C@H](CO[Si](C)(C)C(C)(C)C)[C@]1(O)ON2C[C@H]2[C@@H]1N2C(=O)OC.
What is the InChIKey of 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?
The InChIKey is DXLQHFIXSGAYHB-BHGAJFDVSA-N. The full InChI is InChI=1S/C24H36N2O9Si/c1-23(2,3)36(7,8)34-12-15-19-16(9-14(21(27)31-5)10-18(19)33-13-30-4)25-11-17-20(24(15,29)35-25)26(17)22(28)32-6/h9-10,15,17,20,29H,11-13H2,1-8H3/t15-,17-,20-,24-,26?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 524.64 g/mol, XLogP of 2.83, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11341443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).