ethynyl (1S,2R,6S,8S,10S)-4,8,10-trimethyl-3,5-dioxo-7-oxa-4,12-diazatricyclo[6.4.0.02,6]dodecane-12-carboxylate

C15H18N2O5 — CID 59968364

IUPACethynyl (1S,2R,6S,8S,10S)-4,8,10-trimethyl-3,5-dioxo-7-oxa-4,12-diazatricyclo[6.4.0.02,6]dodecane-12-carboxylate
SMILESC#COC(=O)N1C[C@@H](C)C[C@]2(C)O[C@@H]3C(=O)N(C)C(=O)[C@@H]3[C@H]12
InChIInChI=1S/C15H18N2O5/c1-5-21-14(20)17-7-8(2)6-15(3)11(17)9-10(22-15)13(19)16(4)12(9)18/h1,8-11H,6-7H2,2-4H3/t8-,9-,10-,11-,15-/m0/s1
InChIKeyWMDXZRITYOHSCF-DMZJWBPISA-N
MW306.32 g/mol
LogP0.20
Rot. Bonds

About ethynyl (1S,2R,6S,8S,10S)-4,8,10-trimethyl-3,5-dioxo-7-oxa-4,12-diazatricyclo[6.4.0.02,6]dodecane-12-carboxylate

ethynyl (1S,2R,6S,8S,10S)-4,8,10-trimethyl-3,5-dioxo-7-oxa-4,12-diazatricyclo[6.4.0.02,6]dodecane-12-carboxylate (PubChem CID 59968364) has the molecular formula C15H18N2O5 and a molecular weight of 306.32 g/mol. Its IUPAC name is ethynyl (1S,2R,6S,8S,10S)-4,8,10-trimethyl-3,5-dioxo-7-oxa-4,12-diazatricyclo[6.4.0.02,6]dodecane-12-carboxylate.

Molecular Properties

Compound Nameethynyl (1S,2R,6S,8S,10S)-4,8,10-trimethyl-3,5-dioxo-7-oxa-4,12-diazatricyclo[6.4.0.02,6]dodecane-12-carboxylate
PubChem CID59968364
Molecular FormulaC15H18N2O5
Molecular Weight306.32 g/mol
Exact Mass306.12
IUPAC Nameethynyl (1S,2R,6S,8S,10S)-4,8,10-trimethyl-3,5-dioxo-7-oxa-4,12-diazatricyclo[6.4.0.02,6]dodecane-12-carboxylate
SMILESC#COC(=O)N1C[C@@H](C)C[C@]2(C)O[C@@H]3C(=O)N(C)C(=O)[C@@H]3[C@H]12
InChIInChI=1S/C15H18N2O5/c1-5-21-14(20)17-7-8(2)6-15(3)11(17)9-10(22-15)13(19)16(4)12(9)18/h1,8-11H,6-7H2,2-4H3/t8-,9-,10-,11-,15-/m0/s1
InChIKeyWMDXZRITYOHSCF-DMZJWBPISA-N
XLogP0.20
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 50.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze ethynyl (1S,2R,6S,8S,10S)-4,8,10-trimethyl-3,5-dioxo-7-oxa-4,12-diazatricyclo[6.4.0.02,6]dodecane-12-carboxylate with MolForge

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Related Compounds

4,8,10,11-tetramethyl-3,5-dioxo-7-oxa-4,12-diazatricyclo[6.4.0.02,6]dodec-9-ene-12-carboxylic acid
CID 159573997
(1S,2R,6S,8S,10S)-4-ethyl-12-(2-hydroxy-3-propan-2-yloxypropyl)-8,10-dimethyl-7-oxa-4,12-diazatricyclo[6.4.0.02,6]dodecane-3,5-dione
CID 59968344
(3aR,4R,7R,7aS)-2,7-dimethyl-4,5,6,7a-tetrahydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 124811048
methyl (1R,2R,6S,7S,11S)-4,11-dimethyl-3,5,8-trioxo-13-oxa-4,9-diazatetracyclo[5.5.1.01,9.02,6]tridecane-7-carboxylate
CID 10518852
(1S,8S,10S)-3,5-dihydroxy-4,8,10-trimethyl-N-(2,2,2-trichloroacetyl)-7-oxa-4,12-diazatricyclo[6.4.0.02,6]dodeca-2,5-diene-12-carboxamide
CID 54233767
dimethyl (1S,3aR,6aS)-5-methyl-4,6-dioxo-1-phenyl-3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,3-dicarboxylate
CID 98545811
(7S)-4-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 134858401
(1R,2S,6S,7R)-4-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98104406
(3aR,8bS)-2,8,8-trimethyl-3a,4,6,7,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-1,3-dione
CID 102393918
methyl 1-(4-chlorophenyl)-3,5-dimethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 3217337
2,3-dimethylbutan-2-yl 2-ethynyl-4-methylpyrrolidine-1-carboxylate
CID 123267538
tert-butyl (2S,4R)-2-ethynyl-4-methylpyrrolidine-1-carboxylate
CID 142989299

Frequently Asked Questions

What is the IUPAC name of ethynyl (1S,2R,6S,8S,10S)-4,8,10-trimethyl-3,5-dioxo-7-oxa-4,12-diazatricyclo[6.4.0.02,6]dodecane-12-carboxylate?
The IUPAC name of ethynyl (1S,2R,6S,8S,10S)-4,8,10-trimethyl-3,5-dioxo-7-oxa-4,12-diazatricyclo[6.4.0.02,6]dodecane-12-carboxylate (CID 59968364) is ethynyl (1S,2R,6S,8S,10S)-4,8,10-trimethyl-3,5-dioxo-7-oxa-4,12-diazatricyclo[6.4.0.02,6]dodecane-12-carboxylate.
What is the SMILES notation for ethynyl (1S,2R,6S,8S,10S)-4,8,10-trimethyl-3,5-dioxo-7-oxa-4,12-diazatricyclo[6.4.0.02,6]dodecane-12-carboxylate?
The canonical SMILES for ethynyl (1S,2R,6S,8S,10S)-4,8,10-trimethyl-3,5-dioxo-7-oxa-4,12-diazatricyclo[6.4.0.02,6]dodecane-12-carboxylate is C#COC(=O)N1C[C@@H](C)C[C@]2(C)O[C@@H]3C(=O)N(C)C(=O)[C@@H]3[C@H]12.
What is the InChIKey of ethynyl (1S,2R,6S,8S,10S)-4,8,10-trimethyl-3,5-dioxo-7-oxa-4,12-diazatricyclo[6.4.0.02,6]dodecane-12-carboxylate?
The InChIKey is WMDXZRITYOHSCF-DMZJWBPISA-N. The full InChI is InChI=1S/C15H18N2O5/c1-5-21-14(20)17-7-8(2)6-15(3)11(17)9-10(22-15)13(19)16(4)12(9)18/h1,8-11H,6-7H2,2-4H3/t8-,9-,10-,11-,15-/m0/s1.
What are the key properties of ethynyl (1S,2R,6S,8S,10S)-4,8,10-trimethyl-3,5-dioxo-7-oxa-4,12-diazatricyclo[6.4.0.02,6]dodecane-12-carboxylate?
ethynyl (1S,2R,6S,8S,10S)-4,8,10-trimethyl-3,5-dioxo-7-oxa-4,12-diazatricyclo[6.4.0.02,6]dodecane-12-carboxylate has a molecular weight of 306.32 g/mol, XLogP of 0.20, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethynyl (1S,2R,6S,8S,10S)-4,8,10-trimethyl-3,5-dioxo-7-oxa-4,12-diazatricyclo[6.4.0.02,6]dodecane-12-carboxylate is sourced from PubChem (CID 59968364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).