10,20-dibromo-13,17-dioxapentacyclo[17.8.0.02,11.03,8.022,27]heptacosa-1(19),2(11),3,5,7,9,20,22,24,26-decaene-12,15,18-trione

C25H14Br2O5 — CID 15400081

IUPAC10,20-dibromo-13,17-dioxapentacyclo[17.8.0.02,11.03,8.022,27]heptacosa-1(19),2(11),3,5,7,9,20,22,24,26-decaene-12,15,18-trione
SMILESO=C1COC(=O)c2c(Br)cc3ccccc3c2-c2c(c(Br)cc3ccccc23)C(=O)OC1
InChIInChI=1S/C25H14Br2O5/c26-18-9-13-5-1-3-7-16(13)20-21-17-8-4-2-6-14(17)10-19(27)23(21)25(30)32-12-15(28)11-31-24(29)22(18)20/h1-10H,11-12H2
InChIKeyNCJOWJOROZRDIC-UHFFFAOYSA-N
MW554.19 g/mol
LogP6.08
Rot. Bonds

About 10,20-dibromo-13,17-dioxapentacyclo[17.8.0.02,11.03,8.022,27]heptacosa-1(19),2(11),3,5,7,9,20,22,24,26-decaene-12,15,18-trione

10,20-dibromo-13,17-dioxapentacyclo[17.8.0.02,11.03,8.022,27]heptacosa-1(19),2(11),3,5,7,9,20,22,24,26-decaene-12,15,18-trione (PubChem CID 15400081) has the molecular formula C25H14Br2O5 and a molecular weight of 554.19 g/mol. Its IUPAC name is 10,20-dibromo-13,17-dioxapentacyclo[17.8.0.02,11.03,8.022,27]heptacosa-1(19),2(11),3,5,7,9,20,22,24,26-decaene-12,15,18-trione.

Molecular Properties

Compound Name10,20-dibromo-13,17-dioxapentacyclo[17.8.0.02,11.03,8.022,27]heptacosa-1(19),2(11),3,5,7,9,20,22,24,26-decaene-12,15,18-trione
PubChem CID15400081
Molecular FormulaC25H14Br2O5
Molecular Weight554.19 g/mol
Exact Mass551.92
IUPAC Name10,20-dibromo-13,17-dioxapentacyclo[17.8.0.02,11.03,8.022,27]heptacosa-1(19),2(11),3,5,7,9,20,22,24,26-decaene-12,15,18-trione
SMILESO=C1COC(=O)c2c(Br)cc3ccccc3c2-c2c(c(Br)cc3ccccc23)C(=O)OC1
InChIInChI=1S/C25H14Br2O5/c26-18-9-13-5-1-3-7-16(13)20-21-17-8-4-2-6-14(17)10-19(27)23(21)25(30)32-12-15(28)11-31-24(29)22(18)20/h1-10H,11-12H2
InChIKeyNCJOWJOROZRDIC-UHFFFAOYSA-N
XLogP6.08
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.19
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 10,20-dibromo-13,17-dioxapentacyclo[17.8.0.02,11.03,8.022,27]heptacosa-1(19),2(11),3,5,7,9,20,22,24,26-decaene-12,15,18-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10,20-dibromo-13,17-dioxapentacyclo[17.8.0.02,11.03,8.022,27]heptacosa-1(19),2(11),3,5,7,9,20,22,24,26-decaene-12,15,18-trione?
The IUPAC name of 10,20-dibromo-13,17-dioxapentacyclo[17.8.0.02,11.03,8.022,27]heptacosa-1(19),2(11),3,5,7,9,20,22,24,26-decaene-12,15,18-trione (CID 15400081) is 10,20-dibromo-13,17-dioxapentacyclo[17.8.0.02,11.03,8.022,27]heptacosa-1(19),2(11),3,5,7,9,20,22,24,26-decaene-12,15,18-trione.
What is the SMILES notation for 10,20-dibromo-13,17-dioxapentacyclo[17.8.0.02,11.03,8.022,27]heptacosa-1(19),2(11),3,5,7,9,20,22,24,26-decaene-12,15,18-trione?
The canonical SMILES for 10,20-dibromo-13,17-dioxapentacyclo[17.8.0.02,11.03,8.022,27]heptacosa-1(19),2(11),3,5,7,9,20,22,24,26-decaene-12,15,18-trione is O=C1COC(=O)c2c(Br)cc3ccccc3c2-c2c(c(Br)cc3ccccc23)C(=O)OC1.
What is the InChIKey of 10,20-dibromo-13,17-dioxapentacyclo[17.8.0.02,11.03,8.022,27]heptacosa-1(19),2(11),3,5,7,9,20,22,24,26-decaene-12,15,18-trione?
The InChIKey is NCJOWJOROZRDIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H14Br2O5/c26-18-9-13-5-1-3-7-16(13)20-21-17-8-4-2-6-14(17)10-19(27)23(21)25(30)32-12-15(28)11-31-24(29)22(18)20/h1-10H,11-12H2.
What are the key properties of 10,20-dibromo-13,17-dioxapentacyclo[17.8.0.02,11.03,8.022,27]heptacosa-1(19),2(11),3,5,7,9,20,22,24,26-decaene-12,15,18-trione?
10,20-dibromo-13,17-dioxapentacyclo[17.8.0.02,11.03,8.022,27]heptacosa-1(19),2(11),3,5,7,9,20,22,24,26-decaene-12,15,18-trione has a molecular weight of 554.19 g/mol, XLogP of 6.08, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10,20-dibromo-13,17-dioxapentacyclo[17.8.0.02,11.03,8.022,27]heptacosa-1(19),2(11),3,5,7,9,20,22,24,26-decaene-12,15,18-trione is sourced from PubChem (CID 15400081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).