dimethyl (5R,9S)-16-[tert-butyl(dimethyl)silyl]oxy-14-methoxy-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5,9-dicarboxylate

C24H35NO9SSi — CID 56610338

IUPACdimethyl (5R,9S)-16-[tert-butyl(dimethyl)silyl]oxy-14-methoxy-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5,9-dicarboxylate
SMILESCOC(=O)[C@@H]1CSCc2c(O[Si](C)(C)C(C)(C)C)cc(OC)cc2C(=O)O[C@H](C(=O)OC)CC(=O)N1
InChIInChI=1S/C24H35NO9SSi/c1-24(2,3)36(7,8)34-18-10-14(30-4)9-15-16(18)12-35-13-17(22(28)31-5)25-20(26)11-19(23(29)32-6)33-21(15)27/h9-10,17,19H,11-13H2,1-8H3,(H,25,26)/t17-,19-/m0/s1
InChIKeyQRQXENOHICLFAF-HKUYNNGSSA-N
MW541.70 g/mol
LogP3.07
Rot. Bonds5

About dimethyl (5R,9S)-16-[tert-butyl(dimethyl)silyl]oxy-14-methoxy-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5,9-dicarboxylate

dimethyl (5R,9S)-16-[tert-butyl(dimethyl)silyl]oxy-14-methoxy-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5,9-dicarboxylate (PubChem CID 56610338) has the molecular formula C24H35NO9SSi and a molecular weight of 541.70 g/mol. Its IUPAC name is dimethyl (5R,9S)-16-[tert-butyl(dimethyl)silyl]oxy-14-methoxy-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5,9-dicarboxylate.

Molecular Properties

Compound Namedimethyl (5R,9S)-16-[tert-butyl(dimethyl)silyl]oxy-14-methoxy-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5,9-dicarboxylate
PubChem CID56610338
Molecular FormulaC24H35NO9SSi
Molecular Weight541.70 g/mol
Exact Mass541.18
IUPAC Namedimethyl (5R,9S)-16-[tert-butyl(dimethyl)silyl]oxy-14-methoxy-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5,9-dicarboxylate
SMILESCOC(=O)[C@@H]1CSCc2c(O[Si](C)(C)C(C)(C)C)cc(OC)cc2C(=O)O[C@H](C(=O)OC)CC(=O)N1
InChIInChI=1S/C24H35NO9SSi/c1-24(2,3)36(7,8)34-18-10-14(30-4)9-15-16(18)12-35-13-17(22(28)31-5)25-20(26)11-19(23(29)32-6)33-21(15)27/h9-10,17,19H,11-13H2,1-8H3,(H,25,26)/t17-,19-/m0/s1
InChIKeyQRQXENOHICLFAF-HKUYNNGSSA-N
XLogP3.07
TPSA126.46 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.70
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze dimethyl (5R,9S)-16-[tert-butyl(dimethyl)silyl]oxy-14-methoxy-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5,9-dicarboxylate with MolForge

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Related Compounds

(5R,9S)-16-[tert-butyl(dimethyl)silyl]oxy-14-methoxy-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5,9-dicarboxylate
CID 22850868
dimethyl (5R,9S)-16-hydroxy-14-methoxy-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5,9-dicarboxylate
CID 54247589
[(5R,8S)-16-[tert-butyl(dimethyl)silyl]oxy-14-methoxy-5-methoxycarbonyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-trien-8-yl]carbamic acid
CID 22850826
[16-[tert-butyl(dimethyl)silyl]oxy-14-ethoxy-5-methoxycarbonyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-trien-8-yl]carbamic acid
CID 67871791
methyl 4-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydro-1H-indole-2-carboxylate
CID 167736298
(5R)-18-[tert-butyl(dimethyl)silyl]oxy-16-methoxy-15-methyl-7,13-dioxo-N-prop-2-enyl-12-oxa-3-thia-6-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-5-carbothioamide
CID 54148679
methyl 17-hydroxy-15-methoxy-14-methyl-7,12-dioxo-11-oxa-3-thia-6-azabicyclo[11.4.0]heptadeca-1(13),14,16-triene-5-carboxylate
CID 74969457
methyl 5-bromo-7-methyl-1-oxo-3,4-dihydroisochromene-3-carboxylate
CID 114517248
methyl 5-oxo-1,4-thiazepane-3-carboxylate
CID 86246843
tert-butyl-dimethyl-(2,4,6-trimethoxyphenoxy)silane
CID 102281484
(5R,8S)-16-hydroxy-14-methoxy-7,11-dioxo-8-(pent-4-enoylamino)-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxylic acid
CID 67756103
methyl (5R)-19-hydroxy-17-methoxy-16-methyl-14-oxo-7-sulfanylidene-13-oxa-3-thia-6-azabicyclo[13.4.0]nonadeca-1(15),16,18-triene-5-carboxylate
CID 11236056

Frequently Asked Questions

What is the IUPAC name of dimethyl (5R,9S)-16-[tert-butyl(dimethyl)silyl]oxy-14-methoxy-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5,9-dicarboxylate?
The IUPAC name of dimethyl (5R,9S)-16-[tert-butyl(dimethyl)silyl]oxy-14-methoxy-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5,9-dicarboxylate (CID 56610338) is dimethyl (5R,9S)-16-[tert-butyl(dimethyl)silyl]oxy-14-methoxy-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5,9-dicarboxylate.
What is the SMILES notation for dimethyl (5R,9S)-16-[tert-butyl(dimethyl)silyl]oxy-14-methoxy-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5,9-dicarboxylate?
The canonical SMILES for dimethyl (5R,9S)-16-[tert-butyl(dimethyl)silyl]oxy-14-methoxy-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5,9-dicarboxylate is COC(=O)[C@@H]1CSCc2c(O[Si](C)(C)C(C)(C)C)cc(OC)cc2C(=O)O[C@H](C(=O)OC)CC(=O)N1.
What is the InChIKey of dimethyl (5R,9S)-16-[tert-butyl(dimethyl)silyl]oxy-14-methoxy-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5,9-dicarboxylate?
The InChIKey is QRQXENOHICLFAF-HKUYNNGSSA-N. The full InChI is InChI=1S/C24H35NO9SSi/c1-24(2,3)36(7,8)34-18-10-14(30-4)9-15-16(18)12-35-13-17(22(28)31-5)25-20(26)11-19(23(29)32-6)33-21(15)27/h9-10,17,19H,11-13H2,1-8H3,(H,25,26)/t17-,19-/m0/s1.
What are the key properties of dimethyl (5R,9S)-16-[tert-butyl(dimethyl)silyl]oxy-14-methoxy-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5,9-dicarboxylate?
dimethyl (5R,9S)-16-[tert-butyl(dimethyl)silyl]oxy-14-methoxy-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5,9-dicarboxylate has a molecular weight of 541.70 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (5R,9S)-16-[tert-butyl(dimethyl)silyl]oxy-14-methoxy-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5,9-dicarboxylate is sourced from PubChem (CID 56610338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).