15,17-dioxo-7-propanoyl-16-oxahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-5-carboxylic acid

C26H14O6 — CID 163590088

IUPAC15,17-dioxo-7-propanoyl-16-oxahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-5-carboxylic acid
SMILESCCC(=O)c1ccc2c3ccc4c5c(ccc(c6ccc(C(=O)O)c1c62)c53)C(=O)OC4=O
InChIInChI=1S/C26H14O6/c1-2-19(27)15-7-3-11-13-5-9-17-23-18(26(31)32-25(17)30)10-6-14(21(13)23)12-4-8-16(24(28)29)22(15)20(11)12/h3-10H,2H2,1H3,(H,28,29)
InChIKeyGOUBEOOWTHKTRQ-UHFFFAOYSA-N
MW422.39 g/mol
LogP5.34
Rot. Bonds3

About 15,17-dioxo-7-propanoyl-16-oxahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-5-carboxylic acid

15,17-dioxo-7-propanoyl-16-oxahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-5-carboxylic acid (PubChem CID 163590088) has the molecular formula C26H14O6 and a molecular weight of 422.39 g/mol. Its IUPAC name is 15,17-dioxo-7-propanoyl-16-oxahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-5-carboxylic acid.

Molecular Properties

Compound Name15,17-dioxo-7-propanoyl-16-oxahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-5-carboxylic acid
PubChem CID163590088
Molecular FormulaC26H14O6
Molecular Weight422.39 g/mol
Exact Mass422.08
IUPAC Name15,17-dioxo-7-propanoyl-16-oxahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-5-carboxylic acid
SMILESCCC(=O)c1ccc2c3ccc4c5c(ccc(c6ccc(C(=O)O)c1c62)c53)C(=O)OC4=O
InChIInChI=1S/C26H14O6/c1-2-19(27)15-7-3-11-13-5-9-17-23-18(26(31)32-25(17)30)10-6-14(21(13)23)12-4-8-16(24(28)29)22(15)20(11)12/h3-10H,2H2,1H3,(H,28,29)
InChIKeyGOUBEOOWTHKTRQ-UHFFFAOYSA-N
XLogP5.34
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.39
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 15,17-dioxo-7-propanoyl-16-oxahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-5-carboxylic acid with MolForge

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Related Compounds

10-(10-carboxy-2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)-2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene-8-carboxylic acid;perylene
CID 87318965
10-formyl-2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene-8-carboxylic acid
CID 143137573
perylene-1,4,9,10-tetracarboxylic acid
CID 87368294
2-(2-propanoylphenyl)benzoic acid
CID 15194783
8,10-bis(prop-1-en-2-yl)-3-oxatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene-2,4-dione
CID 175634405
9,10-bis(propylcarbamoyl)perylene-3,4-dicarboxylic acid
CID 87793298
18-butyl-19-hydroxy-7-oxa-18-azoniaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,18,20(24),21,25-undecaene-6,8,17-trione
CID 22886231
19-hydroxy-18-pentyl-7-oxa-18-azoniaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,18,20(24),21,25-undecaene-6,8,17-trione
CID 22886230
7-oxaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
CID 21133094
CID 175992554
CID 175992554
10-tridecoxycarbonylperylene-3,4,9-tricarboxylic acid
CID 174876879
4,8-bis(ethoxycarbonyl)naphthalene-1,5-dicarboxylic acid
CID 54479928

Frequently Asked Questions

What is the IUPAC name of 15,17-dioxo-7-propanoyl-16-oxahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-5-carboxylic acid?
The IUPAC name of 15,17-dioxo-7-propanoyl-16-oxahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-5-carboxylic acid (CID 163590088) is 15,17-dioxo-7-propanoyl-16-oxahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-5-carboxylic acid.
What is the SMILES notation for 15,17-dioxo-7-propanoyl-16-oxahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-5-carboxylic acid?
The canonical SMILES for 15,17-dioxo-7-propanoyl-16-oxahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-5-carboxylic acid is CCC(=O)c1ccc2c3ccc4c5c(ccc(c6ccc(C(=O)O)c1c62)c53)C(=O)OC4=O.
What is the InChIKey of 15,17-dioxo-7-propanoyl-16-oxahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-5-carboxylic acid?
The InChIKey is GOUBEOOWTHKTRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H14O6/c1-2-19(27)15-7-3-11-13-5-9-17-23-18(26(31)32-25(17)30)10-6-14(21(13)23)12-4-8-16(24(28)29)22(15)20(11)12/h3-10H,2H2,1H3,(H,28,29).
What are the key properties of 15,17-dioxo-7-propanoyl-16-oxahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-5-carboxylic acid?
15,17-dioxo-7-propanoyl-16-oxahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-5-carboxylic acid has a molecular weight of 422.39 g/mol, XLogP of 5.34, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 15,17-dioxo-7-propanoyl-16-oxahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-5-carboxylic acid is sourced from PubChem (CID 163590088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).