methyl 2-oxotricyclo[10.4.0.03,8]hexadeca-1(16),3,5,7,12,14-hexaene-9-carboxylate

C18H16O3 — CID 102398113

IUPACmethyl 2-oxotricyclo[10.4.0.03,8]hexadeca-1(16),3,5,7,12,14-hexaene-9-carboxylate
SMILESCOC(=O)C1CCc2ccccc2C(=O)c2ccccc21
InChIInChI=1S/C18H16O3/c1-21-18(20)16-11-10-12-6-2-3-7-13(12)17(19)15-9-5-4-8-14(15)16/h2-9,16H,10-11H2,1H3
InChIKeyZXNPNXOHUVCCLS-UHFFFAOYSA-N
MW280.32 g/mol
LogP3.12
Rot. Bonds1

About methyl 2-oxotricyclo[10.4.0.03,8]hexadeca-1(16),3,5,7,12,14-hexaene-9-carboxylate

methyl 2-oxotricyclo[10.4.0.03,8]hexadeca-1(16),3,5,7,12,14-hexaene-9-carboxylate (PubChem CID 102398113) has the molecular formula C18H16O3 and a molecular weight of 280.32 g/mol. Its IUPAC name is methyl 2-oxotricyclo[10.4.0.03,8]hexadeca-1(16),3,5,7,12,14-hexaene-9-carboxylate.

Molecular Properties

Compound Namemethyl 2-oxotricyclo[10.4.0.03,8]hexadeca-1(16),3,5,7,12,14-hexaene-9-carboxylate
PubChem CID102398113
Molecular FormulaC18H16O3
Molecular Weight280.32 g/mol
Exact Mass280.11
IUPAC Namemethyl 2-oxotricyclo[10.4.0.03,8]hexadeca-1(16),3,5,7,12,14-hexaene-9-carboxylate
SMILESCOC(=O)C1CCc2ccccc2C(=O)c2ccccc21
InChIInChI=1S/C18H16O3/c1-21-18(20)16-11-10-12-6-2-3-7-13(12)17(19)15-9-5-4-8-14(15)16/h2-9,16H,10-11H2,1H3
InChIKeyZXNPNXOHUVCCLS-UHFFFAOYSA-N
XLogP3.12
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 2-oxotricyclo[10.4.0.03,8]hexadeca-1(16),3,5,7,12,14-hexaene-9-carboxylate with MolForge

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Related Compounds

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CID 124511173
methyl (1S,2S)-2-hydroxy-1,2,3,4-tetrahydronaphthalene-1-carboxylate
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2,10b-dihydro-1H-aceanthrylen-6-one
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methyl tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carboxylate
CID 83985069
methyl 6-methoxy-4-oxo-2,3-dihydro-1H-naphthalene-1-carboxylate
CID 146174124
methyl 2-oxotricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-6-carboxylate
CID 18998711
dimethyl (4S,9R)-4,5,9,10-tetrahydropyrene-4,9-dicarboxylate
CID 102370718
dimethyl (9S,10S)-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-9,10-dicarboxylate
CID 134853900
methyl (1S)-3-oxo-1,2-dihydroisoindole-1-carboxylate
CID 97359010
methyl 2-oxo-1,3-dihydroindene-1-carboxylate
CID 10888732
5-hydroxy-2,3-dihydro-1H-indene-1-carboxylic acid;methyl 5-hydroxy-2,3-dihydro-1H-indene-1-carboxylate
CID 161190544

Frequently Asked Questions

What is the IUPAC name of methyl 2-oxotricyclo[10.4.0.03,8]hexadeca-1(16),3,5,7,12,14-hexaene-9-carboxylate?
The IUPAC name of methyl 2-oxotricyclo[10.4.0.03,8]hexadeca-1(16),3,5,7,12,14-hexaene-9-carboxylate (CID 102398113) is methyl 2-oxotricyclo[10.4.0.03,8]hexadeca-1(16),3,5,7,12,14-hexaene-9-carboxylate.
What is the SMILES notation for methyl 2-oxotricyclo[10.4.0.03,8]hexadeca-1(16),3,5,7,12,14-hexaene-9-carboxylate?
The canonical SMILES for methyl 2-oxotricyclo[10.4.0.03,8]hexadeca-1(16),3,5,7,12,14-hexaene-9-carboxylate is COC(=O)C1CCc2ccccc2C(=O)c2ccccc21.
What is the InChIKey of methyl 2-oxotricyclo[10.4.0.03,8]hexadeca-1(16),3,5,7,12,14-hexaene-9-carboxylate?
The InChIKey is ZXNPNXOHUVCCLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O3/c1-21-18(20)16-11-10-12-6-2-3-7-13(12)17(19)15-9-5-4-8-14(15)16/h2-9,16H,10-11H2,1H3.
What are the key properties of methyl 2-oxotricyclo[10.4.0.03,8]hexadeca-1(16),3,5,7,12,14-hexaene-9-carboxylate?
methyl 2-oxotricyclo[10.4.0.03,8]hexadeca-1(16),3,5,7,12,14-hexaene-9-carboxylate has a molecular weight of 280.32 g/mol, XLogP of 3.12, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-oxotricyclo[10.4.0.03,8]hexadeca-1(16),3,5,7,12,14-hexaene-9-carboxylate is sourced from PubChem (CID 102398113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).