methyl (1S,3S,6R,9R)-9-(2,4-dimethylphenyl)-6,8-dimethyl-4-oxo-2,5-dioxa-8-azatricyclo[4.4.0.01,3]decane-3-carboxylate

C19H23NO5 — CID 98155491

IUPACmethyl (1S,3S,6R,9R)-9-(2,4-dimethylphenyl)-6,8-dimethyl-4-oxo-2,5-dioxa-8-azatricyclo[4.4.0.01,3]decane-3-carboxylate
SMILESCOC(=O)[C@@]12O[C@]13C[C@H](c1ccc(C)cc1C)N(C)C[C@@]3(C)OC2=O
InChIInChI=1S/C19H23NO5/c1-11-6-7-13(12(2)8-11)14-9-18-17(3,10-20(14)4)24-16(22)19(18,25-18)15(21)23-5/h6-8,14H,9-10H2,1-5H3/t14-,17-,18+,19+/m1/s1
InChIKeyYXVJIMLLOWNOQQ-OAOYMFHYSA-N
MW345.40 g/mol
LogP1.68
Rot. Bonds2

About methyl (1S,3S,6R,9R)-9-(2,4-dimethylphenyl)-6,8-dimethyl-4-oxo-2,5-dioxa-8-azatricyclo[4.4.0.01,3]decane-3-carboxylate

methyl (1S,3S,6R,9R)-9-(2,4-dimethylphenyl)-6,8-dimethyl-4-oxo-2,5-dioxa-8-azatricyclo[4.4.0.01,3]decane-3-carboxylate (PubChem CID 98155491) has the molecular formula C19H23NO5 and a molecular weight of 345.40 g/mol. Its IUPAC name is methyl (1S,3S,6R,9R)-9-(2,4-dimethylphenyl)-6,8-dimethyl-4-oxo-2,5-dioxa-8-azatricyclo[4.4.0.01,3]decane-3-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3S,6R,9R)-9-(2,4-dimethylphenyl)-6,8-dimethyl-4-oxo-2,5-dioxa-8-azatricyclo[4.4.0.01,3]decane-3-carboxylate
PubChem CID98155491
Molecular FormulaC19H23NO5
Molecular Weight345.40 g/mol
Exact Mass345.16
IUPAC Namemethyl (1S,3S,6R,9R)-9-(2,4-dimethylphenyl)-6,8-dimethyl-4-oxo-2,5-dioxa-8-azatricyclo[4.4.0.01,3]decane-3-carboxylate
SMILESCOC(=O)[C@@]12O[C@]13C[C@H](c1ccc(C)cc1C)N(C)C[C@@]3(C)OC2=O
InChIInChI=1S/C19H23NO5/c1-11-6-7-13(12(2)8-11)14-9-18-17(3,10-20(14)4)24-16(22)19(18,25-18)15(21)23-5/h6-8,14H,9-10H2,1-5H3/t14-,17-,18+,19+/m1/s1
InChIKeyYXVJIMLLOWNOQQ-OAOYMFHYSA-N
XLogP1.68
TPSA68.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (1S,3S,6R,9R)-9-(2,4-dimethylphenyl)-6,8-dimethyl-4-oxo-2,5-dioxa-8-azatricyclo[4.4.0.01,3]decane-3-carboxylate with MolForge

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Related Compounds

methyl (1S,3R,6S,9R)-9-(1-benzylindol-3-yl)-6,8-dimethyl-4-oxo-2,5-dioxa-8-azatricyclo[4.4.0.01,3]decane-3-carboxylate
CID 129440638
methyl (1S,3R,6R,9R)-8-benzyl-6-methyl-4-oxo-9-phenyl-2,5-dioxa-8-azatricyclo[4.4.0.01,3]decane-3-carboxylate
CID 100906380
(3S,4S,6S)-6-(2,4-dimethylphenyl)-1,3-dimethylpiperidine-3,4-diol
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2-methoxyethyl (4S)-4-(2,4-dimethylphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
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methyl (6S)-6-(2,4-dimethylphenyl)-3-(2-methoxyethyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 41176862
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(2S,5R)-5-hydroxy-1,5-dimethyl-2-(3-methylphenyl)piperidin-4-one
CID 3050446
methyl (4S,5R)-4-(2,4-dimethylphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
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Frequently Asked Questions

What is the IUPAC name of methyl (1S,3S,6R,9R)-9-(2,4-dimethylphenyl)-6,8-dimethyl-4-oxo-2,5-dioxa-8-azatricyclo[4.4.0.01,3]decane-3-carboxylate?
The IUPAC name of methyl (1S,3S,6R,9R)-9-(2,4-dimethylphenyl)-6,8-dimethyl-4-oxo-2,5-dioxa-8-azatricyclo[4.4.0.01,3]decane-3-carboxylate (CID 98155491) is methyl (1S,3S,6R,9R)-9-(2,4-dimethylphenyl)-6,8-dimethyl-4-oxo-2,5-dioxa-8-azatricyclo[4.4.0.01,3]decane-3-carboxylate.
What is the SMILES notation for methyl (1S,3S,6R,9R)-9-(2,4-dimethylphenyl)-6,8-dimethyl-4-oxo-2,5-dioxa-8-azatricyclo[4.4.0.01,3]decane-3-carboxylate?
The canonical SMILES for methyl (1S,3S,6R,9R)-9-(2,4-dimethylphenyl)-6,8-dimethyl-4-oxo-2,5-dioxa-8-azatricyclo[4.4.0.01,3]decane-3-carboxylate is COC(=O)[C@@]12O[C@]13C[C@H](c1ccc(C)cc1C)N(C)C[C@@]3(C)OC2=O.
What is the InChIKey of methyl (1S,3S,6R,9R)-9-(2,4-dimethylphenyl)-6,8-dimethyl-4-oxo-2,5-dioxa-8-azatricyclo[4.4.0.01,3]decane-3-carboxylate?
The InChIKey is YXVJIMLLOWNOQQ-OAOYMFHYSA-N. The full InChI is InChI=1S/C19H23NO5/c1-11-6-7-13(12(2)8-11)14-9-18-17(3,10-20(14)4)24-16(22)19(18,25-18)15(21)23-5/h6-8,14H,9-10H2,1-5H3/t14-,17-,18+,19+/m1/s1.
What are the key properties of methyl (1S,3S,6R,9R)-9-(2,4-dimethylphenyl)-6,8-dimethyl-4-oxo-2,5-dioxa-8-azatricyclo[4.4.0.01,3]decane-3-carboxylate?
methyl (1S,3S,6R,9R)-9-(2,4-dimethylphenyl)-6,8-dimethyl-4-oxo-2,5-dioxa-8-azatricyclo[4.4.0.01,3]decane-3-carboxylate has a molecular weight of 345.40 g/mol, XLogP of 1.68, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3S,6R,9R)-9-(2,4-dimethylphenyl)-6,8-dimethyl-4-oxo-2,5-dioxa-8-azatricyclo[4.4.0.01,3]decane-3-carboxylate is sourced from PubChem (CID 98155491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).