9,20-dioxaheptacyclo[13.11.1.12,10.03,8.019,27.021,26.014,28]octacosa-1,3(8),4,6,10,12,14(28),15,17,19(27),21,23,25-tridecaene-5,16-dicarboxylic acid

C28H14O6 — CID 53382115

IUPAC9,20-dioxaheptacyclo[13.11.1.12,10.03,8.019,27.021,26.014,28]octacosa-1,3(8),4,6,10,12,14(28),15,17,19(27),21,23,25-tridecaene-5,16-dicarboxylic acid
SMILESO=C(O)c1ccc2oc3cccc4c5c(C(=O)O)ccc6oc7ccccc7c(c65)c(c2c1)c34
InChIInChI=1S/C28H14O6/c29-27(30)13-8-10-19-17(12-13)25-23-15(5-3-7-20(23)34-19)22-16(28(31)32)9-11-21-26(22)24(25)14-4-1-2-6-18(14)33-21/h1-12H,(H,29,30)(H,31,32)
InChIKeyNPNQJQBKURWENX-UHFFFAOYSA-N
MW446.41 g/mol
LogP7.19
Rot. Bonds2

About 9,20-dioxaheptacyclo[13.11.1.12,10.03,8.019,27.021,26.014,28]octacosa-1,3(8),4,6,10,12,14(28),15,17,19(27),21,23,25-tridecaene-5,16-dicarboxylic acid

9,20-dioxaheptacyclo[13.11.1.12,10.03,8.019,27.021,26.014,28]octacosa-1,3(8),4,6,10,12,14(28),15,17,19(27),21,23,25-tridecaene-5,16-dicarboxylic acid (PubChem CID 53382115) has the molecular formula C28H14O6 and a molecular weight of 446.41 g/mol. Its IUPAC name is 9,20-dioxaheptacyclo[13.11.1.12,10.03,8.019,27.021,26.014,28]octacosa-1,3(8),4,6,10,12,14(28),15,17,19(27),21,23,25-tridecaene-5,16-dicarboxylic acid.

Molecular Properties

Compound Name9,20-dioxaheptacyclo[13.11.1.12,10.03,8.019,27.021,26.014,28]octacosa-1,3(8),4,6,10,12,14(28),15,17,19(27),21,23,25-tridecaene-5,16-dicarboxylic acid
PubChem CID53382115
Molecular FormulaC28H14O6
Molecular Weight446.41 g/mol
Exact Mass446.08
IUPAC Name9,20-dioxaheptacyclo[13.11.1.12,10.03,8.019,27.021,26.014,28]octacosa-1,3(8),4,6,10,12,14(28),15,17,19(27),21,23,25-tridecaene-5,16-dicarboxylic acid
SMILESO=C(O)c1ccc2oc3cccc4c5c(C(=O)O)ccc6oc7ccccc7c(c65)c(c2c1)c34
InChIInChI=1S/C28H14O6/c29-27(30)13-8-10-19-17(12-13)25-23-15(5-3-7-20(23)34-19)22-16(28(31)32)9-11-21-26(22)24(25)14-4-1-2-6-18(14)33-21/h1-12H,(H,29,30)(H,31,32)
InChIKeyNPNQJQBKURWENX-UHFFFAOYSA-N
XLogP7.19
TPSA100.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.41
LogP ≤ 57.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 9,20-dioxaheptacyclo[13.11.1.12,10.03,8.019,27.021,26.014,28]octacosa-1,3(8),4,6,10,12,14(28),15,17,19(27),21,23,25-tridecaene-5,16-dicarboxylic acid with MolForge

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Related Compounds

[4-(dibenzofuran-2-carbonyl)phenyl]-dibenzofuran-2-ylmethanone
CID 71375763
6-oxobenzo[c]chromene-7-carboxylic acid
CID 14083219
carbon dioxide;9-oxoxanthene-3-carboxylic acid
CID 158563906
5-[3-(9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-5-yl)phenyl]-18-phenyl-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaene
CID 118148546
methyl dibenzofuran-2-carboxylate
CID 3702628
1-dibenzofuran-2-yl-2-phenylethanone
CID 15691957
5,16-dimethoxy-9,20-dioxaheptacyclo[13.11.1.12,10.03,8.019,27.021,26.014,28]octacosa-1,3(8),4,6,10,12,14(28),15,17,19(27),21,23,25-tridecaene
CID 53382046
dimethyl dibenzofuran-1,2-dicarboxylate
CID 18366725
1-chloro-9-oxoxanthene-3-carboxylic acid
CID 141148517
7-[3-(9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-5-yl)phenyl]-16-phenyl-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaene
CID 142487650
1-(10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaen-6-yl)ethanone
CID 170226916
fluoranthene-3,8-dicarboxylic acid
CID 12521258

Frequently Asked Questions

What is the IUPAC name of 9,20-dioxaheptacyclo[13.11.1.12,10.03,8.019,27.021,26.014,28]octacosa-1,3(8),4,6,10,12,14(28),15,17,19(27),21,23,25-tridecaene-5,16-dicarboxylic acid?
The IUPAC name of 9,20-dioxaheptacyclo[13.11.1.12,10.03,8.019,27.021,26.014,28]octacosa-1,3(8),4,6,10,12,14(28),15,17,19(27),21,23,25-tridecaene-5,16-dicarboxylic acid (CID 53382115) is 9,20-dioxaheptacyclo[13.11.1.12,10.03,8.019,27.021,26.014,28]octacosa-1,3(8),4,6,10,12,14(28),15,17,19(27),21,23,25-tridecaene-5,16-dicarboxylic acid.
What is the SMILES notation for 9,20-dioxaheptacyclo[13.11.1.12,10.03,8.019,27.021,26.014,28]octacosa-1,3(8),4,6,10,12,14(28),15,17,19(27),21,23,25-tridecaene-5,16-dicarboxylic acid?
The canonical SMILES for 9,20-dioxaheptacyclo[13.11.1.12,10.03,8.019,27.021,26.014,28]octacosa-1,3(8),4,6,10,12,14(28),15,17,19(27),21,23,25-tridecaene-5,16-dicarboxylic acid is O=C(O)c1ccc2oc3cccc4c5c(C(=O)O)ccc6oc7ccccc7c(c65)c(c2c1)c34.
What is the InChIKey of 9,20-dioxaheptacyclo[13.11.1.12,10.03,8.019,27.021,26.014,28]octacosa-1,3(8),4,6,10,12,14(28),15,17,19(27),21,23,25-tridecaene-5,16-dicarboxylic acid?
The InChIKey is NPNQJQBKURWENX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H14O6/c29-27(30)13-8-10-19-17(12-13)25-23-15(5-3-7-20(23)34-19)22-16(28(31)32)9-11-21-26(22)24(25)14-4-1-2-6-18(14)33-21/h1-12H,(H,29,30)(H,31,32).
What are the key properties of 9,20-dioxaheptacyclo[13.11.1.12,10.03,8.019,27.021,26.014,28]octacosa-1,3(8),4,6,10,12,14(28),15,17,19(27),21,23,25-tridecaene-5,16-dicarboxylic acid?
9,20-dioxaheptacyclo[13.11.1.12,10.03,8.019,27.021,26.014,28]octacosa-1,3(8),4,6,10,12,14(28),15,17,19(27),21,23,25-tridecaene-5,16-dicarboxylic acid has a molecular weight of 446.41 g/mol, XLogP of 7.19, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9,20-dioxaheptacyclo[13.11.1.12,10.03,8.019,27.021,26.014,28]octacosa-1,3(8),4,6,10,12,14(28),15,17,19(27),21,23,25-tridecaene-5,16-dicarboxylic acid is sourced from PubChem (CID 53382115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).