methyl (1S,9R,12S)-4-methoxy-9,10-dimethyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-12-carboxylate

C16H19NO5 — CID 7231285

IUPACmethyl (1S,9R,12S)-4-methoxy-9,10-dimethyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-12-carboxylate
SMILESCOC(=O)[C@@H]1C(=O)N(C)[C@@]2(C)C[C@@H]1c1cc(OC)ccc1O2
InChIInChI=1S/C16H19NO5/c1-16-8-11(13(15(19)21-4)14(18)17(16)2)10-7-9(20-3)5-6-12(10)22-16/h5-7,11,13H,8H2,1-4H3/t11-,13+,16-/m1/s1
InChIKeyUDSYFMDBLMHSJP-PVXIVEMSSA-N
MW305.33 g/mol
LogP1.54
Rot. Bonds2

About methyl (1S,9R,12S)-4-methoxy-9,10-dimethyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-12-carboxylate

methyl (1S,9R,12S)-4-methoxy-9,10-dimethyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-12-carboxylate (PubChem CID 7231285) has the molecular formula C16H19NO5 and a molecular weight of 305.33 g/mol. Its IUPAC name is methyl (1S,9R,12S)-4-methoxy-9,10-dimethyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-12-carboxylate.

Molecular Properties

Compound Namemethyl (1S,9R,12S)-4-methoxy-9,10-dimethyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-12-carboxylate
PubChem CID7231285
Molecular FormulaC16H19NO5
Molecular Weight305.33 g/mol
Exact Mass305.13
IUPAC Namemethyl (1S,9R,12S)-4-methoxy-9,10-dimethyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-12-carboxylate
SMILESCOC(=O)[C@@H]1C(=O)N(C)[C@@]2(C)C[C@@H]1c1cc(OC)ccc1O2
InChIInChI=1S/C16H19NO5/c1-16-8-11(13(15(19)21-4)14(18)17(16)2)10-7-9(20-3)5-6-12(10)22-16/h5-7,11,13H,8H2,1-4H3/t11-,13+,16-/m1/s1
InChIKeyUDSYFMDBLMHSJP-PVXIVEMSSA-N
XLogP1.54
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (1S,9R,12S)-4-methoxy-9,10-dimethyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-12-carboxylate with MolForge

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Related Compounds

ethyl (1R,9S,12R)-4-methoxy-9,10-dimethyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-12-carboxylate
CID 7098966
methyl (1R,9R,12S)-9,10-dimethyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxylate
CID 98118641
4-methoxy-9,10-dimethyl-12-(4-methylphenyl)sulfonyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 18559681
(1S,9S,12S)-4-methoxy-9,10-dimethyl-12-(4-propan-2-ylphenyl)sulfonyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 51460614
(1R,9R,12R)-12-[4-(3-methoxyphenyl)piperazine-1-carbonyl]-9,10-dimethyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one
CID 98200030
(1R,9R,12S)-9,10-dimethyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxylic acid
CID 50897916
methyl 4-[(E)-3-(4-bromo-9,10-dimethyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-12-yl)-3-oxoprop-1-enyl]benzoate
CID 6007801
(1R,9S)-12-acetyl-4-methoxy-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 6989626
12-benzoyl-9,10-dimethyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one
CID 6617370
5-methoxy-9,10-dimethyl-12-(4-methylphenyl)sulfonyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 23602593
9,10-dimethyl-N-(4-methylphenyl)-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide
CID 23906193
6-methoxy-1'-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol
CID 59620250

Frequently Asked Questions

What is the IUPAC name of methyl (1S,9R,12S)-4-methoxy-9,10-dimethyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-12-carboxylate?
The IUPAC name of methyl (1S,9R,12S)-4-methoxy-9,10-dimethyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-12-carboxylate (CID 7231285) is methyl (1S,9R,12S)-4-methoxy-9,10-dimethyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-12-carboxylate.
What is the SMILES notation for methyl (1S,9R,12S)-4-methoxy-9,10-dimethyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-12-carboxylate?
The canonical SMILES for methyl (1S,9R,12S)-4-methoxy-9,10-dimethyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-12-carboxylate is COC(=O)[C@@H]1C(=O)N(C)[C@@]2(C)C[C@@H]1c1cc(OC)ccc1O2.
What is the InChIKey of methyl (1S,9R,12S)-4-methoxy-9,10-dimethyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-12-carboxylate?
The InChIKey is UDSYFMDBLMHSJP-PVXIVEMSSA-N. The full InChI is InChI=1S/C16H19NO5/c1-16-8-11(13(15(19)21-4)14(18)17(16)2)10-7-9(20-3)5-6-12(10)22-16/h5-7,11,13H,8H2,1-4H3/t11-,13+,16-/m1/s1.
What are the key properties of methyl (1S,9R,12S)-4-methoxy-9,10-dimethyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-12-carboxylate?
methyl (1S,9R,12S)-4-methoxy-9,10-dimethyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-12-carboxylate has a molecular weight of 305.33 g/mol, XLogP of 1.54, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,9R,12S)-4-methoxy-9,10-dimethyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-12-carboxylate is sourced from PubChem (CID 7231285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).