4,12-dibromo-6,14-dimethyl-8,16,17-trioxatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene

C16H12Br2O3 — CID 66829012

IUPAC4,12-dibromo-6,14-dimethyl-8,16,17-trioxatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene
SMILESCc1cc(Br)cc2c1OC1OC2Oc2c(C)cc(Br)cc21
InChIInChI=1S/C16H12Br2O3/c1-7-3-9(17)5-11-13(7)19-16-12-6-10(18)4-8(2)14(12)20-15(11)21-16/h3-6,15-16H,1-2H3
InChIKeyXUCFXDFZAMPISG-UHFFFAOYSA-N
MW412.08 g/mol
LogP5.33
Rot. Bonds

About 4,12-dibromo-6,14-dimethyl-8,16,17-trioxatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene

4,12-dibromo-6,14-dimethyl-8,16,17-trioxatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene (PubChem CID 66829012) has the molecular formula C16H12Br2O3 and a molecular weight of 412.08 g/mol. Its IUPAC name is 4,12-dibromo-6,14-dimethyl-8,16,17-trioxatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene.

Molecular Properties

Compound Name4,12-dibromo-6,14-dimethyl-8,16,17-trioxatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene
PubChem CID66829012
Molecular FormulaC16H12Br2O3
Molecular Weight412.08 g/mol
Exact Mass409.92
IUPAC Name4,12-dibromo-6,14-dimethyl-8,16,17-trioxatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene
SMILESCc1cc(Br)cc2c1OC1OC2Oc2c(C)cc(Br)cc21
InChIInChI=1S/C16H12Br2O3/c1-7-3-9(17)5-11-13(7)19-16-12-6-10(18)4-8(2)14(12)20-15(11)21-16/h3-6,15-16H,1-2H3
InChIKeyXUCFXDFZAMPISG-UHFFFAOYSA-N
XLogP5.33
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.08
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4,12-dibromo-6,14-dimethyl-8,16,17-trioxatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene with MolForge

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Related Compounds

8-Bromo-2,2-dimethyl-2H,4H-1,3-benzodioxine
CID 11492460
4,10-Bis(3-bromopropyl)-2,8-bis(1,1-dimethylethyl)-6,12-epoxy-6H,12H-dibenzo[b,f][1,5]dioxocin
CID 56952343
5-Bromo-1-(dimethoxymethyl)-2-ethoxy-3-(1-fluoroethenyl)benzene
CID 25179007
2-[(5-Bromo-4-fluoro-2-phenylmethoxyphenyl)methoxy]oxane
CID 67235492
2,8-dibromo-6H,12H-6,12-epoxydibenzo[b,f][1,5]dioxocine
CID 3810367
3,11-Dibromo-7,8-dihydro-6h-chromeno[3,2-d]xanthene
CID 4195503
4-Bromo-2-ethenyl-1-(1-phenylmethoxyprop-2-enoxy)benzene
CID 101066657
6-bromo-2-phenylmethoxy-2H-chromene
CID 101066659
7,15,23-Tribromo-25,26,27-tris(methoxymethoxy)-3,11,19-trioxatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5,7,9(27),13(26),14,16,21(25),22-nonaene
CID 134887788
6,6'-Dibromo-2,2'-spirobi[chromene]
CID 135027616
(2R,3R,4S)-6-bromo-2,4-dimethoxy-3-phenyl-3,4-dihydro-2H-chromene
CID 138970314
6,12-Dibromodibenzo[d,i]-1,2,3,6,7,8-hexahydro-1,3-dioxecin
CID 139060574

Frequently Asked Questions

What is the IUPAC name of 4,12-dibromo-6,14-dimethyl-8,16,17-trioxatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene?
The IUPAC name of 4,12-dibromo-6,14-dimethyl-8,16,17-trioxatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene (CID 66829012) is 4,12-dibromo-6,14-dimethyl-8,16,17-trioxatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene.
What is the SMILES notation for 4,12-dibromo-6,14-dimethyl-8,16,17-trioxatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene?
The canonical SMILES for 4,12-dibromo-6,14-dimethyl-8,16,17-trioxatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene is Cc1cc(Br)cc2c1OC1OC2Oc2c(C)cc(Br)cc21.
What is the InChIKey of 4,12-dibromo-6,14-dimethyl-8,16,17-trioxatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene?
The InChIKey is XUCFXDFZAMPISG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Br2O3/c1-7-3-9(17)5-11-13(7)19-16-12-6-10(18)4-8(2)14(12)20-15(11)21-16/h3-6,15-16H,1-2H3.
What are the key properties of 4,12-dibromo-6,14-dimethyl-8,16,17-trioxatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene?
4,12-dibromo-6,14-dimethyl-8,16,17-trioxatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene has a molecular weight of 412.08 g/mol, XLogP of 5.33, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,12-dibromo-6,14-dimethyl-8,16,17-trioxatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene is sourced from PubChem (CID 66829012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).