(1R,2R,7R,8R)-2,4,5,7-tetrachlorotricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione

C11H6Cl4O2 — CID 98269507

IUPAC(1R,2R,7R,8R)-2,4,5,7-tetrachlorotricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
SMILESO=C1C(Cl)=C(Cl)C(=O)[C@]2(Cl)[C@H]3C=C[C@@H](C3)[C@@]12Cl
InChIInChI=1S/C11H6Cl4O2/c12-6-7(13)9(17)11(15)5-2-1-4(3-5)10(11,14)8(6)16/h1-2,4-5H,3H2/t4-,5-,10+,11+/m0/s1
InChIKeyIMTVCXFZYLBGDJ-XGMKGGNISA-N
MW311.98 g/mol
LogP2.99
Rot. Bonds

About (1R,2R,7R,8R)-2,4,5,7-tetrachlorotricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione

(1R,2R,7R,8R)-2,4,5,7-tetrachlorotricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione (PubChem CID 98269507) has the molecular formula C11H6Cl4O2 and a molecular weight of 311.98 g/mol. Its IUPAC name is (1R,2R,7R,8R)-2,4,5,7-tetrachlorotricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione.

Molecular Properties

Compound Name(1R,2R,7R,8R)-2,4,5,7-tetrachlorotricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
PubChem CID98269507
Molecular FormulaC11H6Cl4O2
Molecular Weight311.98 g/mol
Exact Mass309.91
IUPAC Name(1R,2R,7R,8R)-2,4,5,7-tetrachlorotricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
SMILESO=C1C(Cl)=C(Cl)C(=O)[C@]2(Cl)[C@H]3C=C[C@@H](C3)[C@@]12Cl
InChIInChI=1S/C11H6Cl4O2/c12-6-7(13)9(17)11(15)5-2-1-4(3-5)10(11,14)8(6)16/h1-2,4-5H,3H2/t4-,5-,10+,11+/m0/s1
InChIKeyIMTVCXFZYLBGDJ-XGMKGGNISA-N
XLogP2.99
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.98
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1R,2R,7S,8R)-2,4,5,7-tetrachlorotricyclo[6.2.1.02,7]undeca-4,9-dien-3-one
CID 98507891
(1S,2R,7S,8R)-4-(aziridin-1-yl)-2,7-dichloro-5-ethylsulfanyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
CID 10688782
(1S,2R,6S,7S)-2,4,5,6-tetrachlorotricyclo[5.2.1.02,6]dec-4-en-3-one
CID 98514888
2,18-dichloro-3,17-dioxo-14-azahexacyclo[17.2.1.02,18.04,16.05,14.06,11]docosa-4,6,8,10,12,15,20-heptaene-15-carbonitrile
CID 73229908
2,5-dichlorotricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
CID 12920439
(1S,4R,7S,10R,11S,14R,15S,18R)-heptacyclo[8.4.4.14,7.111,14.01,10.03,8.015,18]icosa-3(8),5,12,16-tetraene-2,9-dione
CID 10379358
(1S,10S,11R,14R)-pentacyclo[8.4.4.111,14.01,10.03,8]nonadeca-3,5,7,12-tetraene-2,9,15,18-tetrone
CID 99641371
pentacyclo[8.4.4.111,14.01,10.03,8]nonadeca-3,5,7,12-tetraene-2,9,15,18-tetrone
CID 56695141
(4Z)-2,3,5,5-tetrachloro-4-(5-oxatricyclo[4.3.0.03,7]non-8-en-4-ylidene)cyclopent-2-en-1-one
CID 6312852
4,5-dichlorotricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
CID 5067256
(1R,2R,7R,8R)-4,5-dichlorotricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
CID 18556027
(1S,2S,6S,7R)-2-chloro-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98518230

Frequently Asked Questions

What is the IUPAC name of (1R,2R,7R,8R)-2,4,5,7-tetrachlorotricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione?
The IUPAC name of (1R,2R,7R,8R)-2,4,5,7-tetrachlorotricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione (CID 98269507) is (1R,2R,7R,8R)-2,4,5,7-tetrachlorotricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione.
What is the SMILES notation for (1R,2R,7R,8R)-2,4,5,7-tetrachlorotricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione?
The canonical SMILES for (1R,2R,7R,8R)-2,4,5,7-tetrachlorotricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione is O=C1C(Cl)=C(Cl)C(=O)[C@]2(Cl)[C@H]3C=C[C@@H](C3)[C@@]12Cl.
What is the InChIKey of (1R,2R,7R,8R)-2,4,5,7-tetrachlorotricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione?
The InChIKey is IMTVCXFZYLBGDJ-XGMKGGNISA-N. The full InChI is InChI=1S/C11H6Cl4O2/c12-6-7(13)9(17)11(15)5-2-1-4(3-5)10(11,14)8(6)16/h1-2,4-5H,3H2/t4-,5-,10+,11+/m0/s1.
What are the key properties of (1R,2R,7R,8R)-2,4,5,7-tetrachlorotricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione?
(1R,2R,7R,8R)-2,4,5,7-tetrachlorotricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione has a molecular weight of 311.98 g/mol, XLogP of 2.99, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,7R,8R)-2,4,5,7-tetrachlorotricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione is sourced from PubChem (CID 98269507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).