methyl 12-formyl-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxylate

C17H12O4 — CID 140757529

IUPACmethyl 12-formyl-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxylate
SMILESCOC(=O)c1ccc2c(c1)C1OC2c2ccc(C=O)cc21
InChIInChI=1S/C17H12O4/c1-20-17(19)10-3-5-12-14(7-10)16-13-6-9(8-18)2-4-11(13)15(12)21-16/h2-8,15-16H,1H3
InChIKeyPFFASGVUYAPJMU-UHFFFAOYSA-N
MW280.28 g/mol
LogP2.81
Rot. Bonds2

About methyl 12-formyl-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxylate

methyl 12-formyl-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxylate (PubChem CID 140757529) has the molecular formula C17H12O4 and a molecular weight of 280.28 g/mol. Its IUPAC name is methyl 12-formyl-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxylate.

Molecular Properties

Compound Namemethyl 12-formyl-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxylate
PubChem CID140757529
Molecular FormulaC17H12O4
Molecular Weight280.28 g/mol
Exact Mass280.07
IUPAC Namemethyl 12-formyl-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxylate
SMILESCOC(=O)c1ccc2c(c1)C1OC2c2ccc(C=O)cc21
InChIInChI=1S/C17H12O4/c1-20-17(19)10-3-5-12-14(7-10)16-13-6-9(8-18)2-4-11(13)15(12)21-16/h2-8,15-16H,1H3
InChIKeyPFFASGVUYAPJMU-UHFFFAOYSA-N
XLogP2.81
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 12-formyl-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxylate with MolForge

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Related Compounds

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CID 91069506
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CID 126722610
dimethyl 5-formylbenzene-1,3-dicarboxylate
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methyl 1-formyl-2,3-dihydro-1H-indene-5-carboxylate
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2,7-bis(methoxycarbonyl)-9H-xanthene-9-carboxylic acid
CID 23283091
methyl 3-bromo-5-formylbenzoate;methyl 3-formylbenzoate
CID 175788810
dimethyl 9,10-dihydroxy-9,10-dihydrophenanthrene-2,7-dicarboxylate
CID 138453798
methyl 3-(dibromomethyl)benzoate;methyl 3-formylbenzoate
CID 161282560
methyl (2S,3R)-2,3-dichloro-2,3-dihydro-1-benzofuran-6-carboxylate
CID 131724883
methyl 2,3-dichloro-2,3-dihydro-1-benzofuran-6-carboxylate
CID 22481669
methyl 4-[2-(3-formylphenoxy)ethoxy]benzoate
CID 18526173
dimethyl 2-(tert-butylamino)-6-formyl-4H-chromene-3,4-dicarboxylate
CID 12985853

Frequently Asked Questions

What is the IUPAC name of methyl 12-formyl-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxylate?
The IUPAC name of methyl 12-formyl-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxylate (CID 140757529) is methyl 12-formyl-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxylate.
What is the SMILES notation for methyl 12-formyl-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxylate?
The canonical SMILES for methyl 12-formyl-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxylate is COC(=O)c1ccc2c(c1)C1OC2c2ccc(C=O)cc21.
What is the InChIKey of methyl 12-formyl-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxylate?
The InChIKey is PFFASGVUYAPJMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12O4/c1-20-17(19)10-3-5-12-14(7-10)16-13-6-9(8-18)2-4-11(13)15(12)21-16/h2-8,15-16H,1H3.
What are the key properties of methyl 12-formyl-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxylate?
methyl 12-formyl-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxylate has a molecular weight of 280.28 g/mol, XLogP of 2.81, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 12-formyl-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxylate is sourced from PubChem (CID 140757529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).