ethyl (1S,7S,9R,12R)-7-methoxy-12-phenyl-8,11,13-trioxa-4-azatricyclo[7.4.0.02,6]trideca-2,5-diene-5-carboxylate

C19H21NO6 — CID 25193554

IUPACethyl (1S,7S,9R,12R)-7-methoxy-12-phenyl-8,11,13-trioxa-4-azatricyclo[7.4.0.02,6]trideca-2,5-diene-5-carboxylate
SMILESCCOC(=O)c1[nH]cc2c1[C@@H](OC)O[C@@H]1CO[C@@H](c3ccccc3)O[C@@H]21
InChIInChI=1S/C19H21NO6/c1-3-23-17(21)15-14-12(9-20-15)16-13(25-19(14)22-2)10-24-18(26-16)11-7-5-4-6-8-11/h4-9,13,16,18-20H,3,10H2,1-2H3/t13-,16+,18-,19+/m1/s1
InChIKeyOMJKTGHJELZKPV-HQJJXPTPSA-N
MW359.38 g/mol
LogP3.02
Rot. Bonds4

About ethyl (1S,7S,9R,12R)-7-methoxy-12-phenyl-8,11,13-trioxa-4-azatricyclo[7.4.0.02,6]trideca-2,5-diene-5-carboxylate

ethyl (1S,7S,9R,12R)-7-methoxy-12-phenyl-8,11,13-trioxa-4-azatricyclo[7.4.0.02,6]trideca-2,5-diene-5-carboxylate (PubChem CID 25193554) has the molecular formula C19H21NO6 and a molecular weight of 359.38 g/mol. Its IUPAC name is ethyl (1S,7S,9R,12R)-7-methoxy-12-phenyl-8,11,13-trioxa-4-azatricyclo[7.4.0.02,6]trideca-2,5-diene-5-carboxylate.

Molecular Properties

Compound Nameethyl (1S,7S,9R,12R)-7-methoxy-12-phenyl-8,11,13-trioxa-4-azatricyclo[7.4.0.02,6]trideca-2,5-diene-5-carboxylate
PubChem CID25193554
Molecular FormulaC19H21NO6
Molecular Weight359.38 g/mol
Exact Mass359.14
IUPAC Nameethyl (1S,7S,9R,12R)-7-methoxy-12-phenyl-8,11,13-trioxa-4-azatricyclo[7.4.0.02,6]trideca-2,5-diene-5-carboxylate
SMILESCCOC(=O)c1[nH]cc2c1[C@@H](OC)O[C@@H]1CO[C@@H](c3ccccc3)O[C@@H]21
InChIInChI=1S/C19H21NO6/c1-3-23-17(21)15-14-12(9-20-15)16-13(25-19(14)22-2)10-24-18(26-16)11-7-5-4-6-8-11/h4-9,13,16,18-20H,3,10H2,1-2H3/t13-,16+,18-,19+/m1/s1
InChIKeyOMJKTGHJELZKPV-HQJJXPTPSA-N
XLogP3.02
TPSA79.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl (1S,7S,9R,12R)-7-methoxy-12-phenyl-8,11,13-trioxa-4-azatricyclo[7.4.0.02,6]trideca-2,5-diene-5-carboxylate with MolForge

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Related Compounds

ethyl 3-formyl-4-[(2R,4S,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]-1H-pyrrole-2-carboxylate
CID 25193759
(2S,4R,7R,9S)-12-ethoxy-9-methoxy-4-phenyl-3,5,8,11-tetraoxatricyclo[8.4.0.02,7]tetradec-1(10)-ene
CID 10617701
[(2R,4aR,6S,8aS)-6-methoxy-2-phenyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate
CID 10571031
ethyl 4-azatricyclo[5.1.1.02,6]nona-2,5-diene-3-carboxylate
CID 155206448
8-(ethoxymethoxy)-6-methoxy-2-phenyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-7-one
CID 59012601
(1S,7S,9R,12R)-7-methoxy-12-phenyl-4-prop-2-enyl-8,11,13-trioxa-3,4-diazatricyclo[7.4.0.02,6]trideca-2,5-diene
CID 24770189
[(2R,4aS,6R,7R,8R,8aS)-8-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate
CID 126968460
ethyl 4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3-carboxylate
CID 85213185
(4aR,6S,8aS)-6-methoxy-2-phenyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxine-7-carbaldehyde
CID 14055354
[(4aR,6R,7R,8S,8aR)-7-benzoyloxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate
CID 11834862
2-[(2R,4aR,6S,8S,8aS)-6-methoxy-7-oxo-2-phenyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-yl]acetaldehyde
CID 101369188
ethyl (2S)-2-[(4R,4aR,8aS)-2,6-diphenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]-2-hydroxyacetate
CID 12881837

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,7S,9R,12R)-7-methoxy-12-phenyl-8,11,13-trioxa-4-azatricyclo[7.4.0.02,6]trideca-2,5-diene-5-carboxylate?
The IUPAC name of ethyl (1S,7S,9R,12R)-7-methoxy-12-phenyl-8,11,13-trioxa-4-azatricyclo[7.4.0.02,6]trideca-2,5-diene-5-carboxylate (CID 25193554) is ethyl (1S,7S,9R,12R)-7-methoxy-12-phenyl-8,11,13-trioxa-4-azatricyclo[7.4.0.02,6]trideca-2,5-diene-5-carboxylate.
What is the SMILES notation for ethyl (1S,7S,9R,12R)-7-methoxy-12-phenyl-8,11,13-trioxa-4-azatricyclo[7.4.0.02,6]trideca-2,5-diene-5-carboxylate?
The canonical SMILES for ethyl (1S,7S,9R,12R)-7-methoxy-12-phenyl-8,11,13-trioxa-4-azatricyclo[7.4.0.02,6]trideca-2,5-diene-5-carboxylate is CCOC(=O)c1[nH]cc2c1[C@@H](OC)O[C@@H]1CO[C@@H](c3ccccc3)O[C@@H]21.
What is the InChIKey of ethyl (1S,7S,9R,12R)-7-methoxy-12-phenyl-8,11,13-trioxa-4-azatricyclo[7.4.0.02,6]trideca-2,5-diene-5-carboxylate?
The InChIKey is OMJKTGHJELZKPV-HQJJXPTPSA-N. The full InChI is InChI=1S/C19H21NO6/c1-3-23-17(21)15-14-12(9-20-15)16-13(25-19(14)22-2)10-24-18(26-16)11-7-5-4-6-8-11/h4-9,13,16,18-20H,3,10H2,1-2H3/t13-,16+,18-,19+/m1/s1.
What are the key properties of ethyl (1S,7S,9R,12R)-7-methoxy-12-phenyl-8,11,13-trioxa-4-azatricyclo[7.4.0.02,6]trideca-2,5-diene-5-carboxylate?
ethyl (1S,7S,9R,12R)-7-methoxy-12-phenyl-8,11,13-trioxa-4-azatricyclo[7.4.0.02,6]trideca-2,5-diene-5-carboxylate has a molecular weight of 359.38 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,7S,9R,12R)-7-methoxy-12-phenyl-8,11,13-trioxa-4-azatricyclo[7.4.0.02,6]trideca-2,5-diene-5-carboxylate is sourced from PubChem (CID 25193554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).