(1R,2R,6S,7S)-10-bromo-1,7,8,9,10-pentachloro-3,5-dioxatricyclo[5.2.1.02,6]dec-8-en-4-one

C8H2BrCl5O3 — CID 10834985

IUPAC(1R,2R,6S,7S)-10-bromo-1,7,8,9,10-pentachloro-3,5-dioxatricyclo[5.2.1.02,6]dec-8-en-4-one
SMILESO=C1O[C@@H]2[C@H](O1)[C@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Br
InChIInChI=1S/C8H2BrCl5O3/c9-8(14)6(12)1(10)2(11)7(8,13)4-3(6)16-5(15)17-4/h3-4H/t3-,4+,6+,7-,8?
InChIKeyQJOHJBDDUHNFMO-HLEUKRPUSA-N
MW403.27 g/mol
LogP3.89
Rot. Bonds

About (1R,2R,6S,7S)-10-bromo-1,7,8,9,10-pentachloro-3,5-dioxatricyclo[5.2.1.02,6]dec-8-en-4-one

(1R,2R,6S,7S)-10-bromo-1,7,8,9,10-pentachloro-3,5-dioxatricyclo[5.2.1.02,6]dec-8-en-4-one (PubChem CID 10834985) has the molecular formula C8H2BrCl5O3 and a molecular weight of 403.27 g/mol. Its IUPAC name is (1R,2R,6S,7S)-10-bromo-1,7,8,9,10-pentachloro-3,5-dioxatricyclo[5.2.1.02,6]dec-8-en-4-one.

Molecular Properties

Compound Name(1R,2R,6S,7S)-10-bromo-1,7,8,9,10-pentachloro-3,5-dioxatricyclo[5.2.1.02,6]dec-8-en-4-one
PubChem CID10834985
Molecular FormulaC8H2BrCl5O3
Molecular Weight403.27 g/mol
Exact Mass399.76
IUPAC Name(1R,2R,6S,7S)-10-bromo-1,7,8,9,10-pentachloro-3,5-dioxatricyclo[5.2.1.02,6]dec-8-en-4-one
SMILESO=C1O[C@@H]2[C@H](O1)[C@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Br
InChIInChI=1S/C8H2BrCl5O3/c9-8(14)6(12)1(10)2(11)7(8,13)4-3(6)16-5(15)17-4/h3-4H/t3-,4+,6+,7-,8?
InChIKeyQJOHJBDDUHNFMO-HLEUKRPUSA-N
XLogP3.89
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.27
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(1S,2R,3S,6R,7S,8R,9R,13S)-1,8,14,15-tetrachloro-10,12-dioxapentacyclo[6.5.2.23,6.02,7.09,13]heptadeca-4,14-dien-11-one
CID 23238996
(1R,2S,7R,8R)-1,8,9,10,11,11-hexachlorotricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
CID 98633400
(9R,11S)-3,4,5,6,13,13-hexachloro-10-oxapentacyclo[6.3.1.13,6.02,7.09,11]tridec-4-en-12-one
CID 71749675
(1S,2R,7R,8S)-1,8,9,10,11,11-hexachloro-4,5-diazatricyclo[6.2.1.02,7]undec-9-ene-3,6-dione
CID 98156451
1,8,9,10-tetrachloro-11,11-diethoxytricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
CID 4205160
(1S,2R,6S,7S)-4-(4-bromophenyl)-1,7,8,9,10,10-hexachloro-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98527760
(1R,2S,3S,6S,7S,8R,9S,13S)-3,4,5,6,15,15-hexachloro-11-phenylmethoxy-14-oxa-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione
CID 119079089
5,6,7,8,13,14,15,16-octachloropentacyclo[10.4.0.04,9.05,8.013,16]hexadeca-6,14-diene
CID 89234857
2-[(1R,2R,6R,7R)-1,7,8,9,10,10-hexachloro-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetic acid
CID 99726517
(1R,2S,3R,5R,7R,8S)-1,8,9,10,11,11-hexachloro-4-oxatetracyclo[6.2.1.02,7.03,5]undec-9-en-6-one
CID 102268247
(1S,2S,3S,5S,6R,7S)-1,3,5,7,8,9,10,10-octachloro-4-oxatricyclo[5.2.1.02,6]dec-8-ene
CID 121493397
(2R,6R,8S,12R)-1,7,13,14-tetrachloro-4,10-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone
CID 98523330

Frequently Asked Questions

What is the IUPAC name of (1R,2R,6S,7S)-10-bromo-1,7,8,9,10-pentachloro-3,5-dioxatricyclo[5.2.1.02,6]dec-8-en-4-one?
The IUPAC name of (1R,2R,6S,7S)-10-bromo-1,7,8,9,10-pentachloro-3,5-dioxatricyclo[5.2.1.02,6]dec-8-en-4-one (CID 10834985) is (1R,2R,6S,7S)-10-bromo-1,7,8,9,10-pentachloro-3,5-dioxatricyclo[5.2.1.02,6]dec-8-en-4-one.
What is the SMILES notation for (1R,2R,6S,7S)-10-bromo-1,7,8,9,10-pentachloro-3,5-dioxatricyclo[5.2.1.02,6]dec-8-en-4-one?
The canonical SMILES for (1R,2R,6S,7S)-10-bromo-1,7,8,9,10-pentachloro-3,5-dioxatricyclo[5.2.1.02,6]dec-8-en-4-one is O=C1O[C@@H]2[C@H](O1)[C@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Br.
What is the InChIKey of (1R,2R,6S,7S)-10-bromo-1,7,8,9,10-pentachloro-3,5-dioxatricyclo[5.2.1.02,6]dec-8-en-4-one?
The InChIKey is QJOHJBDDUHNFMO-HLEUKRPUSA-N. The full InChI is InChI=1S/C8H2BrCl5O3/c9-8(14)6(12)1(10)2(11)7(8,13)4-3(6)16-5(15)17-4/h3-4H/t3-,4+,6+,7-,8?.
What are the key properties of (1R,2R,6S,7S)-10-bromo-1,7,8,9,10-pentachloro-3,5-dioxatricyclo[5.2.1.02,6]dec-8-en-4-one?
(1R,2R,6S,7S)-10-bromo-1,7,8,9,10-pentachloro-3,5-dioxatricyclo[5.2.1.02,6]dec-8-en-4-one has a molecular weight of 403.27 g/mol, XLogP of 3.89, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6S,7S)-10-bromo-1,7,8,9,10-pentachloro-3,5-dioxatricyclo[5.2.1.02,6]dec-8-en-4-one is sourced from PubChem (CID 10834985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).