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

C17H21NO5 — CID 7098966

IUPACethyl (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
SMILESCCOC(=O)[C@H]1C(=O)N(C)[C@]2(C)C[C@H]1c1cc(OC)ccc1O2
InChIInChI=1S/C17H21NO5/c1-5-22-16(20)14-12-9-17(2,18(3)15(14)19)23-13-7-6-10(21-4)8-11(12)13/h6-8,12,14H,5,9H2,1-4H3/t12-,14+,17-/m0/s1
InChIKeyNAYYOQYNRDLMCZ-QEORTHHSSA-N
MW319.36 g/mol
LogP1.93
Rot. Bonds3

About 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

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 (PubChem CID 7098966) has the molecular formula C17H21NO5 and a molecular weight of 319.36 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (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
PubChem CID7098966
Molecular FormulaC17H21NO5
Molecular Weight319.36 g/mol
Exact Mass319.14
IUPAC Nameethyl (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
SMILESCCOC(=O)[C@H]1C(=O)N(C)[C@]2(C)C[C@H]1c1cc(OC)ccc1O2
InChIInChI=1S/C17H21NO5/c1-5-22-16(20)14-12-9-17(2,18(3)15(14)19)23-13-7-6-10(21-4)8-11(12)13/h6-8,12,14H,5,9H2,1-4H3/t12-,14+,17-/m0/s1
InChIKeyNAYYOQYNRDLMCZ-QEORTHHSSA-N
XLogP1.93
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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
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
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
(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
ethyl 4-[[(1S,9S,12R)-9,10-dimethyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carbonyl]amino]benzoate
CID 98092584
(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
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
(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
ethyl (1R,9S,13S)-10-ethyl-4-methoxy-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate
CID 98611432
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)[C@H]1C(=O)N(C)[C@]2(C)C[C@H]1c1cc(OC)ccc1O2.
What is the InChIKey of 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?
The InChIKey is NAYYOQYNRDLMCZ-QEORTHHSSA-N. The full InChI is InChI=1S/C17H21NO5/c1-5-22-16(20)14-12-9-17(2,18(3)15(14)19)23-13-7-6-10(21-4)8-11(12)13/h6-8,12,14H,5,9H2,1-4H3/t12-,14+,17-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 319.36 g/mol, XLogP of 1.93, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 7098966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).