deuterium monohydride;4-hydroxy-11-oxo-10-(2-trimethylsilylethoxycarbonyl)tricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9-carboxylic acid;methane;2-trimethylsilylethyl 10-carbonazidoyl-5-hydroxy-12-oxotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9-carboxylate;2-trimethylsilylethyl 10-formyl-5-hydroxy-12-oxotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9-carboxylate;hydroiodide

C58H78IN3O16Si3 — CID 158578245

IUPACdeuterium monohydride;4-hydroxy-11-oxo-10-(2-trimethylsilylethoxycarbonyl)tricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9-carboxylic acid;methane;2-trimethylsilylethyl 10-carbonazidoyl-5-hydroxy-12-oxotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9-carboxylate;2-trimethylsilylethyl 10-formyl-5-hydroxy-12-oxotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9-carboxylate;hydroiodide
SMILESC.C[Si](C)(C)CCOC(=O)C1C2C(=O)CC(c3ccc(O)cc32)C1C(=O)N=[N+]=[N-].C[Si](C)(C)CCOC(=O)C1C2C(=O)CC(c3ccc(O)cc32)C1C(=O)O.C[Si](C)(C)CCOC(=O)C1C2C(=O)CC(c3ccc(O)cc32)C1C=O.I.[H][2H]
InChIInChI=1S/C19H23N3O5Si.C19H24O6Si.C19H24O5Si.CH4.HI.H2/c1-28(2,3)7-6-27-19(26)17-15-12-8-10(23)4-5-11(12)13(9-14(15)24)16(17)18(25)21-22-20;1-26(2,3)7-6-25-19(24)17-15-12-8-10(20)4-5-11(12)13(9-14(15)21)16(17)18(22)23;1-25(2,3)7-6-24-19(23)18-15(10-20)13-9-16(22)17(18)14-8-11(21)4-5-12(13)14;;;/h4-5,8,13,15-17,23H,6-7,9H2,1-3H3;4-5,8,13,15-17,20H,6-7,9H2,1-3H3,(H,22,23);4-5,8,10,13,15,17-18,21H,6-7,9H2,1-3H3;1H4;2*1H/i;;;;;1+1
InChIKeyDUNYWDGYAYIHSP-PUQAOBSFSA-N
MW1285.44 g/mol
LogP10.60
Rot. Bonds15

About deuterium monohydride;4-hydroxy-11-oxo-10-(2-trimethylsilylethoxycarbonyl)tricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9-carboxylic acid;methane;2-trimethylsilylethyl 10-carbonazidoyl-5-hydroxy-12-oxotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9-carboxylate;2-trimethylsilylethyl 10-formyl-5-hydroxy-12-oxotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9-carboxylate;hydroiodide

deuterium monohydride;4-hydroxy-11-oxo-10-(2-trimethylsilylethoxycarbonyl)tricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9-carboxylic acid;methane;2-trimethylsilylethyl 10-carbonazidoyl-5-hydroxy-12-oxotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9-carboxylate;2-trimethylsilylethyl 10-formyl-5-hydroxy-12-oxotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9-carboxylate;hydroiodide (PubChem CID 158578245) has the molecular formula C58H78IN3O16Si3 and a molecular weight of 1285.44 g/mol. Its IUPAC name is deuterium monohydride;4-hydroxy-11-oxo-10-(2-trimethylsilylethoxycarbonyl)tricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9-carboxylic acid;methane;2-trimethylsilylethyl 10-carbonazidoyl-5-hydroxy-12-oxotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9-carboxylate;2-trimethylsilylethyl 10-formyl-5-hydroxy-12-oxotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9-carboxylate;hydroiodide.

Molecular Properties

Compound Namedeuterium monohydride;4-hydroxy-11-oxo-10-(2-trimethylsilylethoxycarbonyl)tricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9-carboxylic acid;methane;2-trimethylsilylethyl 10-carbonazidoyl-5-hydroxy-12-oxotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9-carboxylate;2-trimethylsilylethyl 10-formyl-5-hydroxy-12-oxotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9-carboxylate;hydroiodide
PubChem CID158578245
Molecular FormulaC58H78IN3O16Si3
Molecular Weight1285.44 g/mol
Exact Mass1284.38
IUPAC Namedeuterium monohydride;4-hydroxy-11-oxo-10-(2-trimethylsilylethoxycarbonyl)tricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9-carboxylic acid;methane;2-trimethylsilylethyl 10-carbonazidoyl-5-hydroxy-12-oxotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9-carboxylate;2-trimethylsilylethyl 10-formyl-5-hydroxy-12-oxotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9-carboxylate;hydroiodide
SMILESC.C[Si](C)(C)CCOC(=O)C1C2C(=O)CC(c3ccc(O)cc32)C1C(=O)N=[N+]=[N-].C[Si](C)(C)CCOC(=O)C1C2C(=O)CC(c3ccc(O)cc32)C1C(=O)O.C[Si](C)(C)CCOC(=O)C1C2C(=O)CC(c3ccc(O)cc32)C1C=O.I.[H][2H]
InChIInChI=1S/C19H23N3O5Si.C19H24O6Si.C19H24O5Si.CH4.HI.H2/c1-28(2,3)7-6-27-19(26)17-15-12-8-10(23)4-5-11(12)13(9-14(15)24)16(17)18(25)21-22-20;1-26(2,3)7-6-25-19(24)17-15-12-8-10(20)4-5-11(12)13(9-14(15)21)16(17)18(22)23;1-25(2,3)7-6-24-19(23)18-15(10-20)13-9-16(22)17(18)14-8-11(21)4-5-12(13)14;;;/h4-5,8,13,15-17,23H,6-7,9H2,1-3H3;4-5,8,13,15-17,20H,6-7,9H2,1-3H3,(H,22,23);4-5,8,10,13,15,17-18,21H,6-7,9H2,1-3H3;1H4;2*1H/i;;;;;1+1
InChIKeyDUNYWDGYAYIHSP-PUQAOBSFSA-N
XLogP10.60
TPSA311.00 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001285.44
LogP ≤ 510.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze deuterium monohydride;4-hydroxy-11-oxo-10-(2-trimethylsilylethoxycarbonyl)tricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9-carboxylic acid;methane;2-trimethylsilylethyl 10-carbonazidoyl-5-hydroxy-12-oxotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9-carboxylate;2-trimethylsilylethyl 10-formyl-5-hydroxy-12-oxotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9-carboxylate;hydroiodide with MolForge

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Frequently Asked Questions

What is the IUPAC name of deuterium monohydride;4-hydroxy-11-oxo-10-(2-trimethylsilylethoxycarbonyl)tricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9-carboxylic acid;methane;2-trimethylsilylethyl 10-carbonazidoyl-5-hydroxy-12-oxotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9-carboxylate;2-trimethylsilylethyl 10-formyl-5-hydroxy-12-oxotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9-carboxylate;hydroiodide?
The IUPAC name of deuterium monohydride;4-hydroxy-11-oxo-10-(2-trimethylsilylethoxycarbonyl)tricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9-carboxylic acid;methane;2-trimethylsilylethyl 10-carbonazidoyl-5-hydroxy-12-oxotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9-carboxylate;2-trimethylsilylethyl 10-formyl-5-hydroxy-12-oxotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9-carboxylate;hydroiodide (CID 158578245) is deuterium monohydride;4-hydroxy-11-oxo-10-(2-trimethylsilylethoxycarbonyl)tricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9-carboxylic acid;methane;2-trimethylsilylethyl 10-carbonazidoyl-5-hydroxy-12-oxotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9-carboxylate;2-trimethylsilylethyl 10-formyl-5-hydroxy-12-oxotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9-carboxylate;hydroiodide.
What is the SMILES notation for deuterium monohydride;4-hydroxy-11-oxo-10-(2-trimethylsilylethoxycarbonyl)tricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9-carboxylic acid;methane;2-trimethylsilylethyl 10-carbonazidoyl-5-hydroxy-12-oxotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9-carboxylate;2-trimethylsilylethyl 10-formyl-5-hydroxy-12-oxotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9-carboxylate;hydroiodide?
The canonical SMILES for deuterium monohydride;4-hydroxy-11-oxo-10-(2-trimethylsilylethoxycarbonyl)tricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9-carboxylic acid;methane;2-trimethylsilylethyl 10-carbonazidoyl-5-hydroxy-12-oxotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9-carboxylate;2-trimethylsilylethyl 10-formyl-5-hydroxy-12-oxotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9-carboxylate;hydroiodide is C.C[Si](C)(C)CCOC(=O)C1C2C(=O)CC(c3ccc(O)cc32)C1C(=O)N=[N+]=[N-].C[Si](C)(C)CCOC(=O)C1C2C(=O)CC(c3ccc(O)cc32)C1C(=O)O.C[Si](C)(C)CCOC(=O)C1C2C(=O)CC(c3ccc(O)cc32)C1C=O.I.[H][2H].
What is the InChIKey of deuterium monohydride;4-hydroxy-11-oxo-10-(2-trimethylsilylethoxycarbonyl)tricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9-carboxylic acid;methane;2-trimethylsilylethyl 10-carbonazidoyl-5-hydroxy-12-oxotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9-carboxylate;2-trimethylsilylethyl 10-formyl-5-hydroxy-12-oxotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9-carboxylate;hydroiodide?
The InChIKey is DUNYWDGYAYIHSP-PUQAOBSFSA-N. The full InChI is InChI=1S/C19H23N3O5Si.C19H24O6Si.C19H24O5Si.CH4.HI.H2/c1-28(2,3)7-6-27-19(26)17-15-12-8-10(23)4-5-11(12)13(9-14(15)24)16(17)18(25)21-22-20;1-26(2,3)7-6-25-19(24)17-15-12-8-10(20)4-5-11(12)13(9-14(15)21)16(17)18(22)23;1-25(2,3)7-6-24-19(23)18-15(10-20)13-9-16(22)17(18)14-8-11(21)4-5-12(13)14;;;/h4-5,8,13,15-17,23H,6-7,9H2,1-3H3;4-5,8,13,15-17,20H,6-7,9H2,1-3H3,(H,22,23);4-5,8,10,13,15,17-18,21H,6-7,9H2,1-3H3;1H4;2*1H/i;;;;;1+1.
What are the key properties of deuterium monohydride;4-hydroxy-11-oxo-10-(2-trimethylsilylethoxycarbonyl)tricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9-carboxylic acid;methane;2-trimethylsilylethyl 10-carbonazidoyl-5-hydroxy-12-oxotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9-carboxylate;2-trimethylsilylethyl 10-formyl-5-hydroxy-12-oxotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9-carboxylate;hydroiodide?
deuterium monohydride;4-hydroxy-11-oxo-10-(2-trimethylsilylethoxycarbonyl)tricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9-carboxylic acid;methane;2-trimethylsilylethyl 10-carbonazidoyl-5-hydroxy-12-oxotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9-carboxylate;2-trimethylsilylethyl 10-formyl-5-hydroxy-12-oxotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9-carboxylate;hydroiodide has a molecular weight of 1285.44 g/mol, XLogP of 10.60, 15 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for deuterium monohydride;4-hydroxy-11-oxo-10-(2-trimethylsilylethoxycarbonyl)tricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9-carboxylic acid;methane;2-trimethylsilylethyl 10-carbonazidoyl-5-hydroxy-12-oxotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9-carboxylate;2-trimethylsilylethyl 10-formyl-5-hydroxy-12-oxotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9-carboxylate;hydroiodide is sourced from PubChem (CID 158578245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).