(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

C12H4Cl4O6 — CID 98523330

IUPAC(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
SMILESO=C1OC(=O)[C@H]2[C@@H]1C1(Cl)C(Cl)=C(Cl)C2(Cl)[C@H]2C(=O)OC(=O)[C@@H]21
InChIInChI=1S/C12H4Cl4O6/c13-5-6(14)12(16)2-1(7(17)21-8(2)18)11(5,15)3-4(12)10(20)22-9(3)19/h1-4H/t1-,2-,3-,4+,11?,12?/m1/s1
InChIKeyLDFYOAUEDOLDGH-BGTUOXRKSA-N
MW385.97 g/mol
LogP1.29
Rot. Bonds

About (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

(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 (PubChem CID 98523330) has the molecular formula C12H4Cl4O6 and a molecular weight of 385.97 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID98523330
Molecular FormulaC12H4Cl4O6
Molecular Weight385.97 g/mol
Exact Mass383.88
IUPAC Name(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
SMILESO=C1OC(=O)[C@H]2[C@@H]1C1(Cl)C(Cl)=C(Cl)C2(Cl)[C@H]2C(=O)OC(=O)[C@@H]21
InChIInChI=1S/C12H4Cl4O6/c13-5-6(14)12(16)2-1(7(17)21-8(2)18)11(5,15)3-4(12)10(20)22-9(3)19/h1-4H/t1-,2-,3-,4+,11?,12?/m1/s1
InChIKeyLDFYOAUEDOLDGH-BGTUOXRKSA-N
XLogP1.29
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.97
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

1,7,8,9,10-pentachloro-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 20624592
1,7,8-trichloro-9,10,10-trimethoxy-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 5250870
(15R,19R)-1,8-dichloro-17-oxapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 98229912
(6S)-4-oxatetracyclo[5.2.1.11,7.02,6]undecane-3,5-dione
CID 163649355
3,4-bis(phosphanyl)oxolane-2,5-dione
CID 88635886
benzene-1,2,4-tricarboxylic acid;1,7,8,9,10,10-hexachloro-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 174909586
(1S,2S,6S,7R)-2-chloro-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98518230
1,7-dimethyl-4-oxatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 135209924
(15S,19R)-1-chloro-17-oxapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 98268526
(1R,5R,6R,7S)-6,7-dichloro-3-oxabicyclo[3.2.0]heptane-2,4-dione
CID 98100728
1,9,10,11-tetrachloro-12,12-dimethoxy-5-oxatetracyclo[7.2.1.02,8.04,6]dodec-10-ene-3,7-dione
CID 3743305
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C1OC(=O)[C@H]2[C@@H]1C1(Cl)C(Cl)=C(Cl)C2(Cl)[C@H]2C(=O)OC(=O)[C@@H]21.
What is the InChIKey of (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?
The InChIKey is LDFYOAUEDOLDGH-BGTUOXRKSA-N. The full InChI is InChI=1S/C12H4Cl4O6/c13-5-6(14)12(16)2-1(7(17)21-8(2)18)11(5,15)3-4(12)10(20)22-9(3)19/h1-4H/t1-,2-,3-,4+,11?,12?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 385.97 g/mol, XLogP of 1.29, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 98523330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).