methyl (1Z)-6-oxo-8,10-dioxatricyclo[10.4.0.02,7]hexadeca-1,3,11,13-tetraene-9-carboxylate

C16H16O5 — CID 57196043

IUPACmethyl (1Z)-6-oxo-8,10-dioxatricyclo[10.4.0.02,7]hexadeca-1,3,11,13-tetraene-9-carboxylate
SMILESCOC(=O)C1OC=C2C=CCC/C2=C2\C=CCC(=O)C2O1
InChIInChI=1S/C16H16O5/c1-19-15(18)16-20-9-10-5-2-3-6-11(10)12-7-4-8-13(17)14(12)21-16/h2,4-5,7,9,14,16H,3,6,8H2,1H3/b10-9?,12-11-
InChIKeyVVEJUHCZXMARCS-BUAZCGNSSA-N
MW288.30 g/mol
LogP1.96
Rot. Bonds1

About methyl (1Z)-6-oxo-8,10-dioxatricyclo[10.4.0.02,7]hexadeca-1,3,11,13-tetraene-9-carboxylate

methyl (1Z)-6-oxo-8,10-dioxatricyclo[10.4.0.02,7]hexadeca-1,3,11,13-tetraene-9-carboxylate (PubChem CID 57196043) has the molecular formula C16H16O5 and a molecular weight of 288.30 g/mol. Its IUPAC name is methyl (1Z)-6-oxo-8,10-dioxatricyclo[10.4.0.02,7]hexadeca-1,3,11,13-tetraene-9-carboxylate.

Molecular Properties

Compound Namemethyl (1Z)-6-oxo-8,10-dioxatricyclo[10.4.0.02,7]hexadeca-1,3,11,13-tetraene-9-carboxylate
PubChem CID57196043
Molecular FormulaC16H16O5
Molecular Weight288.30 g/mol
Exact Mass288.10
IUPAC Namemethyl (1Z)-6-oxo-8,10-dioxatricyclo[10.4.0.02,7]hexadeca-1,3,11,13-tetraene-9-carboxylate
SMILESCOC(=O)C1OC=C2C=CCC/C2=C2\C=CCC(=O)C2O1
InChIInChI=1S/C16H16O5/c1-19-15(18)16-20-9-10-5-2-3-6-11(10)12-7-4-8-13(17)14(12)21-16/h2,4-5,7,9,14,16H,3,6,8H2,1H3/b10-9?,12-11-
InChIKeyVVEJUHCZXMARCS-BUAZCGNSSA-N
XLogP1.96
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (1Z)-6-oxo-8,10-dioxatricyclo[10.4.0.02,7]hexadeca-1,3,11,13-tetraene-9-carboxylate?
The IUPAC name of methyl (1Z)-6-oxo-8,10-dioxatricyclo[10.4.0.02,7]hexadeca-1,3,11,13-tetraene-9-carboxylate (CID 57196043) is methyl (1Z)-6-oxo-8,10-dioxatricyclo[10.4.0.02,7]hexadeca-1,3,11,13-tetraene-9-carboxylate.
What is the SMILES notation for methyl (1Z)-6-oxo-8,10-dioxatricyclo[10.4.0.02,7]hexadeca-1,3,11,13-tetraene-9-carboxylate?
The canonical SMILES for methyl (1Z)-6-oxo-8,10-dioxatricyclo[10.4.0.02,7]hexadeca-1,3,11,13-tetraene-9-carboxylate is COC(=O)C1OC=C2C=CCC/C2=C2\C=CCC(=O)C2O1.
What is the InChIKey of methyl (1Z)-6-oxo-8,10-dioxatricyclo[10.4.0.02,7]hexadeca-1,3,11,13-tetraene-9-carboxylate?
The InChIKey is VVEJUHCZXMARCS-BUAZCGNSSA-N. The full InChI is InChI=1S/C16H16O5/c1-19-15(18)16-20-9-10-5-2-3-6-11(10)12-7-4-8-13(17)14(12)21-16/h2,4-5,7,9,14,16H,3,6,8H2,1H3/b10-9?,12-11-.
What are the key properties of methyl (1Z)-6-oxo-8,10-dioxatricyclo[10.4.0.02,7]hexadeca-1,3,11,13-tetraene-9-carboxylate?
methyl (1Z)-6-oxo-8,10-dioxatricyclo[10.4.0.02,7]hexadeca-1,3,11,13-tetraene-9-carboxylate has a molecular weight of 288.30 g/mol, XLogP of 1.96, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1Z)-6-oxo-8,10-dioxatricyclo[10.4.0.02,7]hexadeca-1,3,11,13-tetraene-9-carboxylate is sourced from PubChem (CID 57196043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).