ethyl N-(15,15-dimethyl-9-oxo-11-propyl-3,8,14-trioxatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),10,16-hexaen-4-yl)carbamate

C22H23NO6 — CID 118727414

IUPACethyl N-(15,15-dimethyl-9-oxo-11-propyl-3,8,14-trioxatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),10,16-hexaen-4-yl)carbamate
SMILESCCCc1cc(=O)oc2c1c1c(c3oc(NC(=O)OCC)cc32)C=CC(C)(C)O1
InChIInChI=1S/C22H23NO6/c1-5-7-12-10-16(24)28-19-14-11-15(23-21(25)26-6-2)27-18(14)13-8-9-22(3,4)29-20(13)17(12)19/h8-11H,5-7H2,1-4H3,(H,23,25)
InChIKeySICRZNHTODBUJI-UHFFFAOYSA-N
MW397.43 g/mol
LogP5.24
Rot. Bonds4

About ethyl N-(15,15-dimethyl-9-oxo-11-propyl-3,8,14-trioxatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),10,16-hexaen-4-yl)carbamate

ethyl N-(15,15-dimethyl-9-oxo-11-propyl-3,8,14-trioxatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),10,16-hexaen-4-yl)carbamate (PubChem CID 118727414) has the molecular formula C22H23NO6 and a molecular weight of 397.43 g/mol. Its IUPAC name is ethyl N-(15,15-dimethyl-9-oxo-11-propyl-3,8,14-trioxatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),10,16-hexaen-4-yl)carbamate.

Molecular Properties

Compound Nameethyl N-(15,15-dimethyl-9-oxo-11-propyl-3,8,14-trioxatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),10,16-hexaen-4-yl)carbamate
PubChem CID118727414
Molecular FormulaC22H23NO6
Molecular Weight397.43 g/mol
Exact Mass397.15
IUPAC Nameethyl N-(15,15-dimethyl-9-oxo-11-propyl-3,8,14-trioxatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),10,16-hexaen-4-yl)carbamate
SMILESCCCc1cc(=O)oc2c1c1c(c3oc(NC(=O)OCC)cc32)C=CC(C)(C)O1
InChIInChI=1S/C22H23NO6/c1-5-7-12-10-16(24)28-19-14-11-15(23-21(25)26-6-2)27-18(14)13-8-9-22(3,4)29-20(13)17(12)19/h8-11H,5-7H2,1-4H3,(H,23,25)
InChIKeySICRZNHTODBUJI-UHFFFAOYSA-N
XLogP5.24
TPSA90.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.43
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl N-(15,15-dimethyl-9-oxo-11-propyl-3,8,14-trioxatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),10,16-hexaen-4-yl)carbamate 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 ethyl N-(15,15-dimethyl-9-oxo-11-propyl-3,8,14-trioxatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),10,16-hexaen-4-yl)carbamate?
The IUPAC name of ethyl N-(15,15-dimethyl-9-oxo-11-propyl-3,8,14-trioxatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),10,16-hexaen-4-yl)carbamate (CID 118727414) is ethyl N-(15,15-dimethyl-9-oxo-11-propyl-3,8,14-trioxatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),10,16-hexaen-4-yl)carbamate.
What is the SMILES notation for ethyl N-(15,15-dimethyl-9-oxo-11-propyl-3,8,14-trioxatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),10,16-hexaen-4-yl)carbamate?
The canonical SMILES for ethyl N-(15,15-dimethyl-9-oxo-11-propyl-3,8,14-trioxatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),10,16-hexaen-4-yl)carbamate is CCCc1cc(=O)oc2c1c1c(c3oc(NC(=O)OCC)cc32)C=CC(C)(C)O1.
What is the InChIKey of ethyl N-(15,15-dimethyl-9-oxo-11-propyl-3,8,14-trioxatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),10,16-hexaen-4-yl)carbamate?
The InChIKey is SICRZNHTODBUJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO6/c1-5-7-12-10-16(24)28-19-14-11-15(23-21(25)26-6-2)27-18(14)13-8-9-22(3,4)29-20(13)17(12)19/h8-11H,5-7H2,1-4H3,(H,23,25).
What are the key properties of ethyl N-(15,15-dimethyl-9-oxo-11-propyl-3,8,14-trioxatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),10,16-hexaen-4-yl)carbamate?
ethyl N-(15,15-dimethyl-9-oxo-11-propyl-3,8,14-trioxatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),10,16-hexaen-4-yl)carbamate has a molecular weight of 397.43 g/mol, XLogP of 5.24, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(15,15-dimethyl-9-oxo-11-propyl-3,8,14-trioxatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),10,16-hexaen-4-yl)carbamate is sourced from PubChem (CID 118727414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).