3,12-dibromo-5,7-dimethyl-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-15,17-dione

C24H12Br2O3 — CID 89125651

IUPAC3,12-dibromo-5,7-dimethyl-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-15,17-dione
SMILESCc1ccc2c3c(Br)cc4c5c(ccc(c6c(Br)cc(C)c1c26)c53)C(=O)OC4=O
InChIInChI=1S/C24H12Br2O3/c1-9-3-4-11-20-16(26)8-14-18-13(23(27)29-24(14)28)6-5-12(22(18)20)19-15(25)7-10(2)17(9)21(11)19/h3-8H,1-2H3
InChIKeyDOBRGKMSWCEUKA-UHFFFAOYSA-N
MW508.17 g/mol
LogP7.19
Rot. Bonds

About 3,12-dibromo-5,7-dimethyl-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-15,17-dione

3,12-dibromo-5,7-dimethyl-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-15,17-dione (PubChem CID 89125651) has the molecular formula C24H12Br2O3 and a molecular weight of 508.17 g/mol. Its IUPAC name is 3,12-dibromo-5,7-dimethyl-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-15,17-dione.

Molecular Properties

Compound Name3,12-dibromo-5,7-dimethyl-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-15,17-dione
PubChem CID89125651
Molecular FormulaC24H12Br2O3
Molecular Weight508.17 g/mol
Exact Mass505.92
IUPAC Name3,12-dibromo-5,7-dimethyl-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-15,17-dione
SMILESCc1ccc2c3c(Br)cc4c5c(ccc(c6c(Br)cc(C)c1c26)c53)C(=O)OC4=O
InChIInChI=1S/C24H12Br2O3/c1-9-3-4-11-20-16(26)8-14-18-13(23(27)29-24(14)28)6-5-12(22(18)20)19-15(25)7-10(2)17(9)21(11)19/h3-8H,1-2H3
InChIKeyDOBRGKMSWCEUKA-UHFFFAOYSA-N
XLogP7.19
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.17
LogP ≤ 57.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 3,12-dibromo-5,7-dimethyl-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-15,17-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,12-dibromo-5,7-dimethyl-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-15,17-dione?
The IUPAC name of 3,12-dibromo-5,7-dimethyl-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-15,17-dione (CID 89125651) is 3,12-dibromo-5,7-dimethyl-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-15,17-dione.
What is the SMILES notation for 3,12-dibromo-5,7-dimethyl-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-15,17-dione?
The canonical SMILES for 3,12-dibromo-5,7-dimethyl-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-15,17-dione is Cc1ccc2c3c(Br)cc4c5c(ccc(c6c(Br)cc(C)c1c26)c53)C(=O)OC4=O.
What is the InChIKey of 3,12-dibromo-5,7-dimethyl-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-15,17-dione?
The InChIKey is DOBRGKMSWCEUKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H12Br2O3/c1-9-3-4-11-20-16(26)8-14-18-13(23(27)29-24(14)28)6-5-12(22(18)20)19-15(25)7-10(2)17(9)21(11)19/h3-8H,1-2H3.
What are the key properties of 3,12-dibromo-5,7-dimethyl-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-15,17-dione?
3,12-dibromo-5,7-dimethyl-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-15,17-dione has a molecular weight of 508.17 g/mol, XLogP of 7.19, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,12-dibromo-5,7-dimethyl-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-15,17-dione is sourced from PubChem (CID 89125651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).