10-O-tert-butyl 7-O-ethyl (1R,2R,6S,7S,10R)-3,5,8-trioxo-4-phenyl-13-oxa-4,9-diazatetracyclo[5.5.1.01,9.02,6]tridecane-7,10-dicarboxylate

C24H26N2O8 — CID 10576306

IUPAC10-O-tert-butyl 7-O-ethyl (1R,2R,6S,7S,10R)-3,5,8-trioxo-4-phenyl-13-oxa-4,9-diazatetracyclo[5.5.1.01,9.02,6]tridecane-7,10-dicarboxylate
SMILESCCOC(=O)[C@@]12O[C@]3(CC[C@H](C(=O)OC(C)(C)C)N3C1=O)[C@@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]12
InChIInChI=1S/C24H26N2O8/c1-5-32-21(31)24-16-15(17(27)25(18(16)28)13-9-7-6-8-10-13)23(34-24)12-11-14(26(23)20(24)30)19(29)33-22(2,3)4/h6-10,14-16H,5,11-12H2,1-4H3/t14-,15+,16-,23-,24+/m1/s1
InChIKeyNRRPJNJHEQUMKL-LHKJRIGFSA-N
MW470.48 g/mol
LogP1.17
Rot. Bonds4

About 10-O-tert-butyl 7-O-ethyl (1R,2R,6S,7S,10R)-3,5,8-trioxo-4-phenyl-13-oxa-4,9-diazatetracyclo[5.5.1.01,9.02,6]tridecane-7,10-dicarboxylate

10-O-tert-butyl 7-O-ethyl (1R,2R,6S,7S,10R)-3,5,8-trioxo-4-phenyl-13-oxa-4,9-diazatetracyclo[5.5.1.01,9.02,6]tridecane-7,10-dicarboxylate (PubChem CID 10576306) has the molecular formula C24H26N2O8 and a molecular weight of 470.48 g/mol. Its IUPAC name is 10-O-tert-butyl 7-O-ethyl (1R,2R,6S,7S,10R)-3,5,8-trioxo-4-phenyl-13-oxa-4,9-diazatetracyclo[5.5.1.01,9.02,6]tridecane-7,10-dicarboxylate.

Molecular Properties

Compound Name10-O-tert-butyl 7-O-ethyl (1R,2R,6S,7S,10R)-3,5,8-trioxo-4-phenyl-13-oxa-4,9-diazatetracyclo[5.5.1.01,9.02,6]tridecane-7,10-dicarboxylate
PubChem CID10576306
Molecular FormulaC24H26N2O8
Molecular Weight470.48 g/mol
Exact Mass470.17
IUPAC Name10-O-tert-butyl 7-O-ethyl (1R,2R,6S,7S,10R)-3,5,8-trioxo-4-phenyl-13-oxa-4,9-diazatetracyclo[5.5.1.01,9.02,6]tridecane-7,10-dicarboxylate
SMILESCCOC(=O)[C@@]12O[C@]3(CC[C@H](C(=O)OC(C)(C)C)N3C1=O)[C@@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]12
InChIInChI=1S/C24H26N2O8/c1-5-32-21(31)24-16-15(17(27)25(18(16)28)13-9-7-6-8-10-13)23(34-24)12-11-14(26(23)20(24)30)19(29)33-22(2,3)4/h6-10,14-16H,5,11-12H2,1-4H3/t14-,15+,16-,23-,24+/m1/s1
InChIKeyNRRPJNJHEQUMKL-LHKJRIGFSA-N
XLogP1.17
TPSA119.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.48
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 10-O-tert-butyl 7-O-ethyl (1R,2R,6S,7S,10R)-3,5,8-trioxo-4-phenyl-13-oxa-4,9-diazatetracyclo[5.5.1.01,9.02,6]tridecane-7,10-dicarboxylate?
The IUPAC name of 10-O-tert-butyl 7-O-ethyl (1R,2R,6S,7S,10R)-3,5,8-trioxo-4-phenyl-13-oxa-4,9-diazatetracyclo[5.5.1.01,9.02,6]tridecane-7,10-dicarboxylate (CID 10576306) is 10-O-tert-butyl 7-O-ethyl (1R,2R,6S,7S,10R)-3,5,8-trioxo-4-phenyl-13-oxa-4,9-diazatetracyclo[5.5.1.01,9.02,6]tridecane-7,10-dicarboxylate.
What is the SMILES notation for 10-O-tert-butyl 7-O-ethyl (1R,2R,6S,7S,10R)-3,5,8-trioxo-4-phenyl-13-oxa-4,9-diazatetracyclo[5.5.1.01,9.02,6]tridecane-7,10-dicarboxylate?
The canonical SMILES for 10-O-tert-butyl 7-O-ethyl (1R,2R,6S,7S,10R)-3,5,8-trioxo-4-phenyl-13-oxa-4,9-diazatetracyclo[5.5.1.01,9.02,6]tridecane-7,10-dicarboxylate is CCOC(=O)[C@@]12O[C@]3(CC[C@H](C(=O)OC(C)(C)C)N3C1=O)[C@@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]12.
What is the InChIKey of 10-O-tert-butyl 7-O-ethyl (1R,2R,6S,7S,10R)-3,5,8-trioxo-4-phenyl-13-oxa-4,9-diazatetracyclo[5.5.1.01,9.02,6]tridecane-7,10-dicarboxylate?
The InChIKey is NRRPJNJHEQUMKL-LHKJRIGFSA-N. The full InChI is InChI=1S/C24H26N2O8/c1-5-32-21(31)24-16-15(17(27)25(18(16)28)13-9-7-6-8-10-13)23(34-24)12-11-14(26(23)20(24)30)19(29)33-22(2,3)4/h6-10,14-16H,5,11-12H2,1-4H3/t14-,15+,16-,23-,24+/m1/s1.
What are the key properties of 10-O-tert-butyl 7-O-ethyl (1R,2R,6S,7S,10R)-3,5,8-trioxo-4-phenyl-13-oxa-4,9-diazatetracyclo[5.5.1.01,9.02,6]tridecane-7,10-dicarboxylate?
10-O-tert-butyl 7-O-ethyl (1R,2R,6S,7S,10R)-3,5,8-trioxo-4-phenyl-13-oxa-4,9-diazatetracyclo[5.5.1.01,9.02,6]tridecane-7,10-dicarboxylate has a molecular weight of 470.48 g/mol, XLogP of 1.17, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 10-O-tert-butyl 7-O-ethyl (1R,2R,6S,7S,10R)-3,5,8-trioxo-4-phenyl-13-oxa-4,9-diazatetracyclo[5.5.1.01,9.02,6]tridecane-7,10-dicarboxylate is sourced from PubChem (CID 10576306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).