5-[[ethyl(methyl)amino]methyl]-6-hydroxy-8-methoxy-3,11,13-trioxatetracyclo[8.6.0.02,7.012,16]hexadeca-1,5,7,9-tetraene-4,14-dione

C18H19NO7 — CID 54680725

IUPAC5-[[ethyl(methyl)amino]methyl]-6-hydroxy-8-methoxy-3,11,13-trioxatetracyclo[8.6.0.02,7.012,16]hexadeca-1,5,7,9-tetraene-4,14-dione
SMILESCCN(C)Cc1c(O)c2c(OC)cc3c(c2oc1=O)C1CC(=O)OC1O3
InChIInChI=1S/C18H19NO7/c1-4-19(2)7-9-15(21)14-10(23-3)6-11-13(16(14)26-17(9)22)8-5-12(20)25-18(8)24-11/h6,8,18,21H,4-5,7H2,1-3H3
InChIKeyVJGLPQTZHXAKBN-UHFFFAOYSA-N
MW361.35 g/mol
LogP1.71
Rot. Bonds4

About 5-[[ethyl(methyl)amino]methyl]-6-hydroxy-8-methoxy-3,11,13-trioxatetracyclo[8.6.0.02,7.012,16]hexadeca-1,5,7,9-tetraene-4,14-dione

5-[[ethyl(methyl)amino]methyl]-6-hydroxy-8-methoxy-3,11,13-trioxatetracyclo[8.6.0.02,7.012,16]hexadeca-1,5,7,9-tetraene-4,14-dione (PubChem CID 54680725) has the molecular formula C18H19NO7 and a molecular weight of 361.35 g/mol. Its IUPAC name is 5-[[ethyl(methyl)amino]methyl]-6-hydroxy-8-methoxy-3,11,13-trioxatetracyclo[8.6.0.02,7.012,16]hexadeca-1,5,7,9-tetraene-4,14-dione.

Molecular Properties

Compound Name5-[[ethyl(methyl)amino]methyl]-6-hydroxy-8-methoxy-3,11,13-trioxatetracyclo[8.6.0.02,7.012,16]hexadeca-1,5,7,9-tetraene-4,14-dione
PubChem CID54680725
Molecular FormulaC18H19NO7
Molecular Weight361.35 g/mol
Exact Mass361.12
IUPAC Name5-[[ethyl(methyl)amino]methyl]-6-hydroxy-8-methoxy-3,11,13-trioxatetracyclo[8.6.0.02,7.012,16]hexadeca-1,5,7,9-tetraene-4,14-dione
SMILESCCN(C)Cc1c(O)c2c(OC)cc3c(c2oc1=O)C1CC(=O)OC1O3
InChIInChI=1S/C18H19NO7/c1-4-19(2)7-9-15(21)14-10(23-3)6-11-13(16(14)26-17(9)22)8-5-12(20)25-18(8)24-11/h6,8,18,21H,4-5,7H2,1-3H3
InChIKeyVJGLPQTZHXAKBN-UHFFFAOYSA-N
XLogP1.71
TPSA98.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.35
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-[[ethyl(methyl)amino]methyl]-6-hydroxy-8-methoxy-3,11,13-trioxatetracyclo[8.6.0.02,7.012,16]hexadeca-1,5,7,9-tetraene-4,14-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[ethyl(methyl)amino]methyl]-6-hydroxy-8-methoxy-3,11,13-trioxatetracyclo[8.6.0.02,7.012,16]hexadeca-1,5,7,9-tetraene-4,14-dione?
The IUPAC name of 5-[[ethyl(methyl)amino]methyl]-6-hydroxy-8-methoxy-3,11,13-trioxatetracyclo[8.6.0.02,7.012,16]hexadeca-1,5,7,9-tetraene-4,14-dione (CID 54680725) is 5-[[ethyl(methyl)amino]methyl]-6-hydroxy-8-methoxy-3,11,13-trioxatetracyclo[8.6.0.02,7.012,16]hexadeca-1,5,7,9-tetraene-4,14-dione.
What is the SMILES notation for 5-[[ethyl(methyl)amino]methyl]-6-hydroxy-8-methoxy-3,11,13-trioxatetracyclo[8.6.0.02,7.012,16]hexadeca-1,5,7,9-tetraene-4,14-dione?
The canonical SMILES for 5-[[ethyl(methyl)amino]methyl]-6-hydroxy-8-methoxy-3,11,13-trioxatetracyclo[8.6.0.02,7.012,16]hexadeca-1,5,7,9-tetraene-4,14-dione is CCN(C)Cc1c(O)c2c(OC)cc3c(c2oc1=O)C1CC(=O)OC1O3.
What is the InChIKey of 5-[[ethyl(methyl)amino]methyl]-6-hydroxy-8-methoxy-3,11,13-trioxatetracyclo[8.6.0.02,7.012,16]hexadeca-1,5,7,9-tetraene-4,14-dione?
The InChIKey is VJGLPQTZHXAKBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO7/c1-4-19(2)7-9-15(21)14-10(23-3)6-11-13(16(14)26-17(9)22)8-5-12(20)25-18(8)24-11/h6,8,18,21H,4-5,7H2,1-3H3.
What are the key properties of 5-[[ethyl(methyl)amino]methyl]-6-hydroxy-8-methoxy-3,11,13-trioxatetracyclo[8.6.0.02,7.012,16]hexadeca-1,5,7,9-tetraene-4,14-dione?
5-[[ethyl(methyl)amino]methyl]-6-hydroxy-8-methoxy-3,11,13-trioxatetracyclo[8.6.0.02,7.012,16]hexadeca-1,5,7,9-tetraene-4,14-dione has a molecular weight of 361.35 g/mol, XLogP of 1.71, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[ethyl(methyl)amino]methyl]-6-hydroxy-8-methoxy-3,11,13-trioxatetracyclo[8.6.0.02,7.012,16]hexadeca-1,5,7,9-tetraene-4,14-dione is sourced from PubChem (CID 54680725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).