dimethyl hexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1(18),2,4(17),5,7(16),8,10(15),11,13,19-decaene-2,3-dicarboxylate

C24H14O4 — CID 11337531

IUPACdimethyl hexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1(18),2,4(17),5,7(16),8,10(15),11,13,19-decaene-2,3-dicarboxylate
SMILESCOC(=O)c1c(C(=O)OC)c2ccc3ccc4ccc5ccc1c1c5c4c3c21
InChIInChI=1S/C24H14O4/c1-27-23(25)21-14-9-7-12-5-3-11-4-6-13-8-10-15(22(21)24(26)28-2)20-18(13)16(11)17(12)19(14)20/h3-10H,1-2H3
InChIKeyRCNGFZVFZCKACN-UHFFFAOYSA-N
MW366.37 g/mol
LogP5.34
Rot. Bonds2

About dimethyl hexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1(18),2,4(17),5,7(16),8,10(15),11,13,19-decaene-2,3-dicarboxylate

dimethyl hexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1(18),2,4(17),5,7(16),8,10(15),11,13,19-decaene-2,3-dicarboxylate (PubChem CID 11337531) has the molecular formula C24H14O4 and a molecular weight of 366.37 g/mol. Its IUPAC name is dimethyl hexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1(18),2,4(17),5,7(16),8,10(15),11,13,19-decaene-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl hexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1(18),2,4(17),5,7(16),8,10(15),11,13,19-decaene-2,3-dicarboxylate
PubChem CID11337531
Molecular FormulaC24H14O4
Molecular Weight366.37 g/mol
Exact Mass366.09
IUPAC Namedimethyl hexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1(18),2,4(17),5,7(16),8,10(15),11,13,19-decaene-2,3-dicarboxylate
SMILESCOC(=O)c1c(C(=O)OC)c2ccc3ccc4ccc5ccc1c1c5c4c3c21
InChIInChI=1S/C24H14O4/c1-27-23(25)21-14-9-7-12-5-3-11-4-6-13-8-10-15(22(21)24(26)28-2)20-18(13)16(11)17(12)19(14)20/h3-10H,1-2H3
InChIKeyRCNGFZVFZCKACN-UHFFFAOYSA-N
XLogP5.34
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.37
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze dimethyl hexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1(18),2,4(17),5,7(16),8,10(15),11,13,19-decaene-2,3-dicarboxylate with MolForge

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Related Compounds

dimethyl picene-13,14-dicarboxylate
CID 101053496
methyl 3-hydroxyphenanthrene-4-carboxylate
CID 89028786
dimethyl anthracene-9,10-dicarboxylate
CID 139057809
dimethyl 3,7-dihydroxynaphthalene-1,2-dicarboxylate
CID 145325415
triethyl pyrene-1,2,3-tricarboxylate
CID 10093467
methylphosphane;methyl pyrene-1-carboxylate
CID 174549846
methyl 2-oxo-1-azatetracyclo[6.6.2.04,16.011,15]hexadeca-3,5,7,9,11,13,15-heptaene-3-carboxylate
CID 132564758
dimethyl 3,4-dimethylnaphthalene-1,2-dicarboxylate
CID 151167949
methyl acridine-9-carboxylate
CID 21211
1-(2-hydroxy-3-methoxypyren-1-yl)ethanone
CID 165376941
dimethyl 1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,8(16),9,11(15),12-octaene-2,3-dicarboxylate tetrafluoroborate
CID 139117302
tetramethyl naphthalene-1,4,5,8-tetracarboxylate
CID 520552

Frequently Asked Questions

What is the IUPAC name of dimethyl hexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1(18),2,4(17),5,7(16),8,10(15),11,13,19-decaene-2,3-dicarboxylate?
The IUPAC name of dimethyl hexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1(18),2,4(17),5,7(16),8,10(15),11,13,19-decaene-2,3-dicarboxylate (CID 11337531) is dimethyl hexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1(18),2,4(17),5,7(16),8,10(15),11,13,19-decaene-2,3-dicarboxylate.
What is the SMILES notation for dimethyl hexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1(18),2,4(17),5,7(16),8,10(15),11,13,19-decaene-2,3-dicarboxylate?
The canonical SMILES for dimethyl hexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1(18),2,4(17),5,7(16),8,10(15),11,13,19-decaene-2,3-dicarboxylate is COC(=O)c1c(C(=O)OC)c2ccc3ccc4ccc5ccc1c1c5c4c3c21.
What is the InChIKey of dimethyl hexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1(18),2,4(17),5,7(16),8,10(15),11,13,19-decaene-2,3-dicarboxylate?
The InChIKey is RCNGFZVFZCKACN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14O4/c1-27-23(25)21-14-9-7-12-5-3-11-4-6-13-8-10-15(22(21)24(26)28-2)20-18(13)16(11)17(12)19(14)20/h3-10H,1-2H3.
What are the key properties of dimethyl hexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1(18),2,4(17),5,7(16),8,10(15),11,13,19-decaene-2,3-dicarboxylate?
dimethyl hexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1(18),2,4(17),5,7(16),8,10(15),11,13,19-decaene-2,3-dicarboxylate has a molecular weight of 366.37 g/mol, XLogP of 5.34, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl hexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1(18),2,4(17),5,7(16),8,10(15),11,13,19-decaene-2,3-dicarboxylate is sourced from PubChem (CID 11337531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).