3,12-dibromo-15,17-dioxo-16-oxahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6,8,10(23),11,13,18(22),19-decaene-5,7-dicarboxylic acid

C24H8Br2O7 — CID 87435537

IUPAC3,12-dibromo-15,17-dioxo-16-oxahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6,8,10(23),11,13,18(22),19-decaene-5,7-dicarboxylic acid
SMILESO=C(O)c1ccc2c3c(Br)cc4c5c(ccc(c6c(Br)cc(C(=O)O)c1c26)c53)C(=O)OC4=O
InChIInChI=1S/C24H8Br2O7/c25-13-5-11(22(29)30)15-9(21(27)28)3-1-7-18-14(26)6-12-16-10(23(31)33-24(12)32)4-2-8(20(16)18)17(13)19(7)15/h1-6H,(H,27,28)(H,29,30)
InChIKeyTWWUQERZDGTKIE-UHFFFAOYSA-N
MW568.13 g/mol
LogP5.97
Rot. Bonds2

About 3,12-dibromo-15,17-dioxo-16-oxahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6,8,10(23),11,13,18(22),19-decaene-5,7-dicarboxylic acid

3,12-dibromo-15,17-dioxo-16-oxahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6,8,10(23),11,13,18(22),19-decaene-5,7-dicarboxylic acid (PubChem CID 87435537) has the molecular formula C24H8Br2O7 and a molecular weight of 568.13 g/mol. Its IUPAC name is 3,12-dibromo-15,17-dioxo-16-oxahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6,8,10(23),11,13,18(22),19-decaene-5,7-dicarboxylic acid.

Molecular Properties

Compound Name3,12-dibromo-15,17-dioxo-16-oxahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6,8,10(23),11,13,18(22),19-decaene-5,7-dicarboxylic acid
PubChem CID87435537
Molecular FormulaC24H8Br2O7
Molecular Weight568.13 g/mol
Exact Mass565.86
IUPAC Name3,12-dibromo-15,17-dioxo-16-oxahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6,8,10(23),11,13,18(22),19-decaene-5,7-dicarboxylic acid
SMILESO=C(O)c1ccc2c3c(Br)cc4c5c(ccc(c6c(Br)cc(C(=O)O)c1c26)c53)C(=O)OC4=O
InChIInChI=1S/C24H8Br2O7/c25-13-5-11(22(29)30)15-9(21(27)28)3-1-7-18-14(26)6-12-16-10(23(31)33-24(12)32)4-2-8(20(16)18)17(13)19(7)15/h1-6H,(H,27,28)(H,29,30)
InChIKeyTWWUQERZDGTKIE-UHFFFAOYSA-N
XLogP5.97
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.13
LogP ≤ 55.97
H-Bond Donors ≤ 52
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'}

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Frequently Asked Questions

What is the IUPAC name of 3,12-dibromo-15,17-dioxo-16-oxahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6,8,10(23),11,13,18(22),19-decaene-5,7-dicarboxylic acid?
The IUPAC name of 3,12-dibromo-15,17-dioxo-16-oxahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6,8,10(23),11,13,18(22),19-decaene-5,7-dicarboxylic acid (CID 87435537) is 3,12-dibromo-15,17-dioxo-16-oxahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6,8,10(23),11,13,18(22),19-decaene-5,7-dicarboxylic acid.
What is the SMILES notation for 3,12-dibromo-15,17-dioxo-16-oxahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6,8,10(23),11,13,18(22),19-decaene-5,7-dicarboxylic acid?
The canonical SMILES for 3,12-dibromo-15,17-dioxo-16-oxahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6,8,10(23),11,13,18(22),19-decaene-5,7-dicarboxylic acid is O=C(O)c1ccc2c3c(Br)cc4c5c(ccc(c6c(Br)cc(C(=O)O)c1c26)c53)C(=O)OC4=O.
What is the InChIKey of 3,12-dibromo-15,17-dioxo-16-oxahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6,8,10(23),11,13,18(22),19-decaene-5,7-dicarboxylic acid?
The InChIKey is TWWUQERZDGTKIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H8Br2O7/c25-13-5-11(22(29)30)15-9(21(27)28)3-1-7-18-14(26)6-12-16-10(23(31)33-24(12)32)4-2-8(20(16)18)17(13)19(7)15/h1-6H,(H,27,28)(H,29,30).
What are the key properties of 3,12-dibromo-15,17-dioxo-16-oxahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6,8,10(23),11,13,18(22),19-decaene-5,7-dicarboxylic acid?
3,12-dibromo-15,17-dioxo-16-oxahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6,8,10(23),11,13,18(22),19-decaene-5,7-dicarboxylic acid has a molecular weight of 568.13 g/mol, XLogP of 5.97, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,12-dibromo-15,17-dioxo-16-oxahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6,8,10(23),11,13,18(22),19-decaene-5,7-dicarboxylic acid is sourced from PubChem (CID 87435537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).