2,9-dibromo-7,12-dihydroxy-6,13-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,14-dione

C14H6Br2O6 — CID 135130039

IUPAC2,9-dibromo-7,12-dihydroxy-6,13-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,14-dione
SMILESO=C1OC(O)c2c(Br)cc3c4c(c(Br)cc1c24)C(=O)OC3O
InChIInChI=1S/C14H6Br2O6/c15-5-1-3-7-8-4(12(18)22-13(19)9(5)8)2-6(16)10(7)14(20)21-11(3)17/h1-2,11,13,17,19H
InChIKeyWNTOTBXQZUWIMT-UHFFFAOYSA-N
MW430.00 g/mol
LogP2.69
Rot. Bonds

About 2,9-dibromo-7,12-dihydroxy-6,13-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,14-dione

2,9-dibromo-7,12-dihydroxy-6,13-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,14-dione (PubChem CID 135130039) has the molecular formula C14H6Br2O6 and a molecular weight of 430.00 g/mol. Its IUPAC name is 2,9-dibromo-7,12-dihydroxy-6,13-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,14-dione.

Molecular Properties

Compound Name2,9-dibromo-7,12-dihydroxy-6,13-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,14-dione
PubChem CID135130039
Molecular FormulaC14H6Br2O6
Molecular Weight430.00 g/mol
Exact Mass427.85
IUPAC Name2,9-dibromo-7,12-dihydroxy-6,13-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,14-dione
SMILESO=C1OC(O)c2c(Br)cc3c4c(c(Br)cc1c24)C(=O)OC3O
InChIInChI=1S/C14H6Br2O6/c15-5-1-3-7-8-4(12(18)22-13(19)9(5)8)2-6(16)10(7)14(20)21-11(3)17/h1-2,11,13,17,19H
InChIKeyWNTOTBXQZUWIMT-UHFFFAOYSA-N
XLogP2.69
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.00
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2,9-dibromo-7,12-dihydroxy-6,13-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,14-dione with MolForge

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Related Compounds

2,6-Dibromonaphthalene-1,4,5,8-tetracarboxylic Dianhydride
CID 11974609
2-Bromonaphthalene-1,4,5,8-tetracarboxylic 1,8:4,5-Dianhydride
CID 11974660
4,5,9-Tribromoisochromeno[6,5,4-def]isochromene-1,3,6,8-tetraone
CID 11974981
2,3-Dibromo-6,13-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone
CID 12695921
8,11-Dibromo-7-methyl-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione
CID 53634881
2-Bromo-9-methyl-6,13-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone
CID 57796562
2,10-Dibromo-6,13-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone
CID 59861057
4-Bromo-3-(methoxymethyl)-2-methylbenzoic acid;methyl 3-(methoxymethyl)-4-(2-methylphenyl)benzoate
CID 67534045
3-Bromo-4-propan-2-yloxycarbonylnaphthalene-1-carboxylic acid
CID 68510557
[(5,8-Dibromonaphthalen-2-yl)-hydroxymethyl] benzoate
CID 70319531
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
12-Bromo-15,17-dioxo-16-oxahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2(23),3,5,7,9,11,13,18(22),19-decaene-5,7-dicarboxylic acid
CID 87476934

Frequently Asked Questions

What is the IUPAC name of 2,9-dibromo-7,12-dihydroxy-6,13-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,14-dione?
The IUPAC name of 2,9-dibromo-7,12-dihydroxy-6,13-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,14-dione (CID 135130039) is 2,9-dibromo-7,12-dihydroxy-6,13-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,14-dione.
What is the SMILES notation for 2,9-dibromo-7,12-dihydroxy-6,13-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,14-dione?
The canonical SMILES for 2,9-dibromo-7,12-dihydroxy-6,13-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,14-dione is O=C1OC(O)c2c(Br)cc3c4c(c(Br)cc1c24)C(=O)OC3O.
What is the InChIKey of 2,9-dibromo-7,12-dihydroxy-6,13-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,14-dione?
The InChIKey is WNTOTBXQZUWIMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6Br2O6/c15-5-1-3-7-8-4(12(18)22-13(19)9(5)8)2-6(16)10(7)14(20)21-11(3)17/h1-2,11,13,17,19H.
What are the key properties of 2,9-dibromo-7,12-dihydroxy-6,13-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,14-dione?
2,9-dibromo-7,12-dihydroxy-6,13-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,14-dione has a molecular weight of 430.00 g/mol, XLogP of 2.69, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,9-dibromo-7,12-dihydroxy-6,13-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,14-dione is sourced from PubChem (CID 135130039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).