[(1S,6R,7S)-4-ethylidene-6,7-dimethyl-3,8,15-trioxo-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadeca-11(17),12-dien-7-yl] acetate

C20H23NO7 — CID 162900521

IUPAC[(1S,6R,7S)-4-ethylidene-6,7-dimethyl-3,8,15-trioxo-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadeca-11(17),12-dien-7-yl] acetate
SMILESCC=C1C[C@@H](C)[C@](C)(OC(C)=O)C(=O)OCc2ccn3c2[C@H](CC3=O)OC1=O
InChIInChI=1S/C20H23NO7/c1-5-13-8-11(2)20(4,28-12(3)22)19(25)26-10-14-6-7-21-16(23)9-15(17(14)21)27-18(13)24/h5-7,11,15H,8-10H2,1-4H3/t11-,15+,20+/m1/s1
InChIKeyNTGIQQBAUYBEBF-SZELWCTASA-N
MW389.40 g/mol
LogP2.47
Rot. Bonds1

About [(1S,6R,7S)-4-ethylidene-6,7-dimethyl-3,8,15-trioxo-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadeca-11(17),12-dien-7-yl] acetate

[(1S,6R,7S)-4-ethylidene-6,7-dimethyl-3,8,15-trioxo-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadeca-11(17),12-dien-7-yl] acetate (PubChem CID 162900521) has the molecular formula C20H23NO7 and a molecular weight of 389.40 g/mol. Its IUPAC name is [(1S,6R,7S)-4-ethylidene-6,7-dimethyl-3,8,15-trioxo-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadeca-11(17),12-dien-7-yl] acetate.

Molecular Properties

Compound Name[(1S,6R,7S)-4-ethylidene-6,7-dimethyl-3,8,15-trioxo-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadeca-11(17),12-dien-7-yl] acetate
PubChem CID162900521
Molecular FormulaC20H23NO7
Molecular Weight389.40 g/mol
Exact Mass389.15
IUPAC Name[(1S,6R,7S)-4-ethylidene-6,7-dimethyl-3,8,15-trioxo-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadeca-11(17),12-dien-7-yl] acetate
SMILESCC=C1C[C@@H](C)[C@](C)(OC(C)=O)C(=O)OCc2ccn3c2[C@H](CC3=O)OC1=O
InChIInChI=1S/C20H23NO7/c1-5-13-8-11(2)20(4,28-12(3)22)19(25)26-10-14-6-7-21-16(23)9-15(17(14)21)27-18(13)24/h5-7,11,15H,8-10H2,1-4H3/t11-,15+,20+/m1/s1
InChIKeyNTGIQQBAUYBEBF-SZELWCTASA-N
XLogP2.47
TPSA100.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.40
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S,6R,7S)-4-ethylidene-6,7-dimethyl-3,8,15-trioxo-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadeca-11(17),12-dien-7-yl] acetate?
The IUPAC name of [(1S,6R,7S)-4-ethylidene-6,7-dimethyl-3,8,15-trioxo-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadeca-11(17),12-dien-7-yl] acetate (CID 162900521) is [(1S,6R,7S)-4-ethylidene-6,7-dimethyl-3,8,15-trioxo-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadeca-11(17),12-dien-7-yl] acetate.
What is the SMILES notation for [(1S,6R,7S)-4-ethylidene-6,7-dimethyl-3,8,15-trioxo-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadeca-11(17),12-dien-7-yl] acetate?
The canonical SMILES for [(1S,6R,7S)-4-ethylidene-6,7-dimethyl-3,8,15-trioxo-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadeca-11(17),12-dien-7-yl] acetate is CC=C1C[C@@H](C)[C@](C)(OC(C)=O)C(=O)OCc2ccn3c2[C@H](CC3=O)OC1=O.
What is the InChIKey of [(1S,6R,7S)-4-ethylidene-6,7-dimethyl-3,8,15-trioxo-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadeca-11(17),12-dien-7-yl] acetate?
The InChIKey is NTGIQQBAUYBEBF-SZELWCTASA-N. The full InChI is InChI=1S/C20H23NO7/c1-5-13-8-11(2)20(4,28-12(3)22)19(25)26-10-14-6-7-21-16(23)9-15(17(14)21)27-18(13)24/h5-7,11,15H,8-10H2,1-4H3/t11-,15+,20+/m1/s1.
What are the key properties of [(1S,6R,7S)-4-ethylidene-6,7-dimethyl-3,8,15-trioxo-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadeca-11(17),12-dien-7-yl] acetate?
[(1S,6R,7S)-4-ethylidene-6,7-dimethyl-3,8,15-trioxo-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadeca-11(17),12-dien-7-yl] acetate has a molecular weight of 389.40 g/mol, XLogP of 2.47, 1 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,6R,7S)-4-ethylidene-6,7-dimethyl-3,8,15-trioxo-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadeca-11(17),12-dien-7-yl] acetate is sourced from PubChem (CID 162900521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).