methyl 2-[6-(2-methoxy-2-oxoacetyl)-3,5-bis(2-oxo-1-phenylethenyl)-2-bicyclo[2.2.1]heptanyl]-2-oxoacetate

C29H24O8 — CID 14744222

IUPACmethyl 2-[6-(2-methoxy-2-oxoacetyl)-3,5-bis(2-oxo-1-phenylethenyl)-2-bicyclo[2.2.1]heptanyl]-2-oxoacetate
SMILESCOC(=O)C(=O)C1C2CC(C1C(=C=O)c1ccccc1)C(C(=C=O)c1ccccc1)C2C(=O)C(=O)OC
InChIInChI=1S/C29H24O8/c1-36-28(34)26(32)24-19-13-18(22(24)20(14-30)16-9-5-3-6-10-16)23(25(19)27(33)29(35)37-2)21(15-31)17-11-7-4-8-12-17/h3-12,18-19,22-25H,13H2,1-2H3
InChIKeyTWFCNWXGYPQPEW-UHFFFAOYSA-N
MW500.50 g/mol
LogP2.42
Rot. Bonds8

About methyl 2-[6-(2-methoxy-2-oxoacetyl)-3,5-bis(2-oxo-1-phenylethenyl)-2-bicyclo[2.2.1]heptanyl]-2-oxoacetate

methyl 2-[6-(2-methoxy-2-oxoacetyl)-3,5-bis(2-oxo-1-phenylethenyl)-2-bicyclo[2.2.1]heptanyl]-2-oxoacetate (PubChem CID 14744222) has the molecular formula C29H24O8 and a molecular weight of 500.50 g/mol. Its IUPAC name is methyl 2-[6-(2-methoxy-2-oxoacetyl)-3,5-bis(2-oxo-1-phenylethenyl)-2-bicyclo[2.2.1]heptanyl]-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-[6-(2-methoxy-2-oxoacetyl)-3,5-bis(2-oxo-1-phenylethenyl)-2-bicyclo[2.2.1]heptanyl]-2-oxoacetate
PubChem CID14744222
Molecular FormulaC29H24O8
Molecular Weight500.50 g/mol
Exact Mass500.15
IUPAC Namemethyl 2-[6-(2-methoxy-2-oxoacetyl)-3,5-bis(2-oxo-1-phenylethenyl)-2-bicyclo[2.2.1]heptanyl]-2-oxoacetate
SMILESCOC(=O)C(=O)C1C2CC(C1C(=C=O)c1ccccc1)C(C(=C=O)c1ccccc1)C2C(=O)C(=O)OC
InChIInChI=1S/C29H24O8/c1-36-28(34)26(32)24-19-13-18(22(24)20(14-30)16-9-5-3-6-10-16)23(25(19)27(33)29(35)37-2)21(15-31)17-11-7-4-8-12-17/h3-12,18-19,22-25H,13H2,1-2H3
InChIKeyTWFCNWXGYPQPEW-UHFFFAOYSA-N
XLogP2.42
TPSA120.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.50
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 2-[6-(2-methoxy-2-oxoacetyl)-3,5-bis(2-oxo-1-phenylethenyl)-2-bicyclo[2.2.1]heptanyl]-2-oxoacetate with MolForge

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Related Compounds

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6-O-methyl 7-O-phenacyl (1S,2R,4S,5S,6R,7S)-tricyclo[3.2.2.02,4]non-8-ene-6,7-dicarboxylate
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methyl (E)-2-cyclohexyl-3-phenylbut-2-enoate
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CID 157228504
CID 157228504
methyl 3-oxo-3-phenyl-2-(triphenyl-λ5-phosphanylidene)propanoate
CID 4131617

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-(2-methoxy-2-oxoacetyl)-3,5-bis(2-oxo-1-phenylethenyl)-2-bicyclo[2.2.1]heptanyl]-2-oxoacetate?
The IUPAC name of methyl 2-[6-(2-methoxy-2-oxoacetyl)-3,5-bis(2-oxo-1-phenylethenyl)-2-bicyclo[2.2.1]heptanyl]-2-oxoacetate (CID 14744222) is methyl 2-[6-(2-methoxy-2-oxoacetyl)-3,5-bis(2-oxo-1-phenylethenyl)-2-bicyclo[2.2.1]heptanyl]-2-oxoacetate.
What is the SMILES notation for methyl 2-[6-(2-methoxy-2-oxoacetyl)-3,5-bis(2-oxo-1-phenylethenyl)-2-bicyclo[2.2.1]heptanyl]-2-oxoacetate?
The canonical SMILES for methyl 2-[6-(2-methoxy-2-oxoacetyl)-3,5-bis(2-oxo-1-phenylethenyl)-2-bicyclo[2.2.1]heptanyl]-2-oxoacetate is COC(=O)C(=O)C1C2CC(C1C(=C=O)c1ccccc1)C(C(=C=O)c1ccccc1)C2C(=O)C(=O)OC.
What is the InChIKey of methyl 2-[6-(2-methoxy-2-oxoacetyl)-3,5-bis(2-oxo-1-phenylethenyl)-2-bicyclo[2.2.1]heptanyl]-2-oxoacetate?
The InChIKey is TWFCNWXGYPQPEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24O8/c1-36-28(34)26(32)24-19-13-18(22(24)20(14-30)16-9-5-3-6-10-16)23(25(19)27(33)29(35)37-2)21(15-31)17-11-7-4-8-12-17/h3-12,18-19,22-25H,13H2,1-2H3.
What are the key properties of methyl 2-[6-(2-methoxy-2-oxoacetyl)-3,5-bis(2-oxo-1-phenylethenyl)-2-bicyclo[2.2.1]heptanyl]-2-oxoacetate?
methyl 2-[6-(2-methoxy-2-oxoacetyl)-3,5-bis(2-oxo-1-phenylethenyl)-2-bicyclo[2.2.1]heptanyl]-2-oxoacetate has a molecular weight of 500.50 g/mol, XLogP of 2.42, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-(2-methoxy-2-oxoacetyl)-3,5-bis(2-oxo-1-phenylethenyl)-2-bicyclo[2.2.1]heptanyl]-2-oxoacetate is sourced from PubChem (CID 14744222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).