(1S,4Z,6S,7R)-4-ethylidene-7-hydroxy-6,7-dimethyl-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadeca-11(17),12-diene-3,8,15-trione

C18H21NO6 — CID 14482762

IUPAC(1S,4Z,6S,7R)-4-ethylidene-7-hydroxy-6,7-dimethyl-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadeca-11(17),12-diene-3,8,15-trione
SMILESC/C=C1/C[C@H](C)[C@@](C)(O)C(=O)OCc2ccn3c2[C@H](CC3=O)OC1=O
InChIInChI=1S/C18H21NO6/c1-4-11-7-10(2)18(3,23)17(22)24-9-12-5-6-19-14(20)8-13(15(12)19)25-16(11)21/h4-6,10,13,23H,7-9H2,1-3H3/b11-4-/t10-,13-,18+/m0/s1
InChIKeyGIJYIMKQGYYPHX-HUIZICOTSA-N
MW347.37 g/mol
LogP1.90
Rot. Bonds

About (1S,4Z,6S,7R)-4-ethylidene-7-hydroxy-6,7-dimethyl-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadeca-11(17),12-diene-3,8,15-trione

(1S,4Z,6S,7R)-4-ethylidene-7-hydroxy-6,7-dimethyl-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadeca-11(17),12-diene-3,8,15-trione (PubChem CID 14482762) has the molecular formula C18H21NO6 and a molecular weight of 347.37 g/mol. Its IUPAC name is (1S,4Z,6S,7R)-4-ethylidene-7-hydroxy-6,7-dimethyl-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadeca-11(17),12-diene-3,8,15-trione.

Molecular Properties

Compound Name(1S,4Z,6S,7R)-4-ethylidene-7-hydroxy-6,7-dimethyl-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadeca-11(17),12-diene-3,8,15-trione
PubChem CID14482762
Molecular FormulaC18H21NO6
Molecular Weight347.37 g/mol
Exact Mass347.14
IUPAC Name(1S,4Z,6S,7R)-4-ethylidene-7-hydroxy-6,7-dimethyl-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadeca-11(17),12-diene-3,8,15-trione
SMILESC/C=C1/C[C@H](C)[C@@](C)(O)C(=O)OCc2ccn3c2[C@H](CC3=O)OC1=O
InChIInChI=1S/C18H21NO6/c1-4-11-7-10(2)18(3,23)17(22)24-9-12-5-6-19-14(20)8-13(15(12)19)25-16(11)21/h4-6,10,13,23H,7-9H2,1-3H3/b11-4-/t10-,13-,18+/m0/s1
InChIKeyGIJYIMKQGYYPHX-HUIZICOTSA-N
XLogP1.90
TPSA94.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1S,4Z,6S,7R)-4-ethylidene-7-hydroxy-6,7-dimethyl-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadeca-11(17),12-diene-3,8,15-trione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,4Z,6S,7R)-4-ethylidene-7-hydroxy-6,7-dimethyl-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadeca-11(17),12-diene-3,8,15-trione?
The IUPAC name of (1S,4Z,6S,7R)-4-ethylidene-7-hydroxy-6,7-dimethyl-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadeca-11(17),12-diene-3,8,15-trione (CID 14482762) is (1S,4Z,6S,7R)-4-ethylidene-7-hydroxy-6,7-dimethyl-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadeca-11(17),12-diene-3,8,15-trione.
What is the SMILES notation for (1S,4Z,6S,7R)-4-ethylidene-7-hydroxy-6,7-dimethyl-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadeca-11(17),12-diene-3,8,15-trione?
The canonical SMILES for (1S,4Z,6S,7R)-4-ethylidene-7-hydroxy-6,7-dimethyl-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadeca-11(17),12-diene-3,8,15-trione is C/C=C1/C[C@H](C)[C@@](C)(O)C(=O)OCc2ccn3c2[C@H](CC3=O)OC1=O.
What is the InChIKey of (1S,4Z,6S,7R)-4-ethylidene-7-hydroxy-6,7-dimethyl-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadeca-11(17),12-diene-3,8,15-trione?
The InChIKey is GIJYIMKQGYYPHX-HUIZICOTSA-N. The full InChI is InChI=1S/C18H21NO6/c1-4-11-7-10(2)18(3,23)17(22)24-9-12-5-6-19-14(20)8-13(15(12)19)25-16(11)21/h4-6,10,13,23H,7-9H2,1-3H3/b11-4-/t10-,13-,18+/m0/s1.
What are the key properties of (1S,4Z,6S,7R)-4-ethylidene-7-hydroxy-6,7-dimethyl-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadeca-11(17),12-diene-3,8,15-trione?
(1S,4Z,6S,7R)-4-ethylidene-7-hydroxy-6,7-dimethyl-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadeca-11(17),12-diene-3,8,15-trione has a molecular weight of 347.37 g/mol, XLogP of 1.90, 0 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4Z,6S,7R)-4-ethylidene-7-hydroxy-6,7-dimethyl-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadeca-11(17),12-diene-3,8,15-trione is sourced from PubChem (CID 14482762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).