(1S,2R,6S,7S)-2,4,5,6-tetrachlorotricyclo[5.2.1.02,6]dec-4-en-3-one

C10H8Cl4O — CID 98514888

IUPAC(1S,2R,6S,7S)-2,4,5,6-tetrachlorotricyclo[5.2.1.02,6]dec-4-en-3-one
SMILESO=C1C(Cl)=C(Cl)[C@]2(Cl)[C@H]3CC[C@@H](C3)[C@@]12Cl
InChIInChI=1S/C10H8Cl4O/c11-6-7(12)9(13)4-1-2-5(3-4)10(9,14)8(6)15/h4-5H,1-3H2/t4-,5-,9+,10+/m0/s1
InChIKeyGWBBBAHMVVGLCO-MVTAHNJOSA-N
MW285.99 g/mol
LogP3.64
Rot. Bonds

About (1S,2R,6S,7S)-2,4,5,6-tetrachlorotricyclo[5.2.1.02,6]dec-4-en-3-one

(1S,2R,6S,7S)-2,4,5,6-tetrachlorotricyclo[5.2.1.02,6]dec-4-en-3-one (PubChem CID 98514888) has the molecular formula C10H8Cl4O and a molecular weight of 285.99 g/mol. Its IUPAC name is (1S,2R,6S,7S)-2,4,5,6-tetrachlorotricyclo[5.2.1.02,6]dec-4-en-3-one.

Molecular Properties

Compound Name(1S,2R,6S,7S)-2,4,5,6-tetrachlorotricyclo[5.2.1.02,6]dec-4-en-3-one
PubChem CID98514888
Molecular FormulaC10H8Cl4O
Molecular Weight285.99 g/mol
Exact Mass283.93
IUPAC Name(1S,2R,6S,7S)-2,4,5,6-tetrachlorotricyclo[5.2.1.02,6]dec-4-en-3-one
SMILESO=C1C(Cl)=C(Cl)[C@]2(Cl)[C@H]3CC[C@@H](C3)[C@@]12Cl
InChIInChI=1S/C10H8Cl4O/c11-6-7(12)9(13)4-1-2-5(3-4)10(9,14)8(6)15/h4-5H,1-3H2/t4-,5-,9+,10+/m0/s1
InChIKeyGWBBBAHMVVGLCO-MVTAHNJOSA-N
XLogP3.64
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.99
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 98269507
(1R,2R,7S,8R)-2,4,5,7-tetrachlorotricyclo[6.2.1.02,7]undeca-4,9-dien-3-one
CID 98507891
5,6,7,8,13,14,15,16-octachloropentacyclo[10.4.0.04,9.05,8.013,16]hexadeca-6,14-diene
CID 89234857
(1S,2S,5S,6S,9R,10R,13R,14R)-1,6,7,8,9,14,15,16,17,17,18,18-dodecachloropentacyclo[12.2.1.16,9.02,13.05,10]octadeca-7,15-diene
CID 139074910
(1'S,2'R,3'R,6'R,7'R,9'S,10'S,14'R)-3',4',5',6',10',11',12',14'-octachlorospiro[1,3-dioxolane-2,17'-pentacyclo[7.5.2.13,6.02,7.010,14]heptadeca-4,11,15-triene]-8',13'-dione
CID 98519441
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CID 14270179
1-chlorobicyclo[2.2.1]heptan-7-one
CID 12706156
(2S,3R,6S,7R,9R,10S,13S,14R)-3,4,5,6,10,11,12,13,16,16,17,17-dodecachlorohexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadeca-4,11-diene
CID 99649825
(1S,2S,6S,7S)-1,2,4,5,6,7,8,9-octachloro-10,10-dihydroxytricyclo[5.2.1.02,6]deca-4,8-dien-3-one
CID 99951155
1,2,4,5,6,7,8,9-octachloro-10,10-dihydroxytricyclo[5.2.1.02,6]deca-4,8-dien-3-one
CID 4586094
(1R,2R,6R,7R)-4-(1-adamantylmethyl)-1,7,8,9,10,10-hexachloro-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 100911203
(3S,6R)-1,7-dichloro-9-azatricyclo[4.3.1.03,7]decan-8-one
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Frequently Asked Questions

What is the IUPAC name of (1S,2R,6S,7S)-2,4,5,6-tetrachlorotricyclo[5.2.1.02,6]dec-4-en-3-one?
The IUPAC name of (1S,2R,6S,7S)-2,4,5,6-tetrachlorotricyclo[5.2.1.02,6]dec-4-en-3-one (CID 98514888) is (1S,2R,6S,7S)-2,4,5,6-tetrachlorotricyclo[5.2.1.02,6]dec-4-en-3-one.
What is the SMILES notation for (1S,2R,6S,7S)-2,4,5,6-tetrachlorotricyclo[5.2.1.02,6]dec-4-en-3-one?
The canonical SMILES for (1S,2R,6S,7S)-2,4,5,6-tetrachlorotricyclo[5.2.1.02,6]dec-4-en-3-one is O=C1C(Cl)=C(Cl)[C@]2(Cl)[C@H]3CC[C@@H](C3)[C@@]12Cl.
What is the InChIKey of (1S,2R,6S,7S)-2,4,5,6-tetrachlorotricyclo[5.2.1.02,6]dec-4-en-3-one?
The InChIKey is GWBBBAHMVVGLCO-MVTAHNJOSA-N. The full InChI is InChI=1S/C10H8Cl4O/c11-6-7(12)9(13)4-1-2-5(3-4)10(9,14)8(6)15/h4-5H,1-3H2/t4-,5-,9+,10+/m0/s1.
What are the key properties of (1S,2R,6S,7S)-2,4,5,6-tetrachlorotricyclo[5.2.1.02,6]dec-4-en-3-one?
(1S,2R,6S,7S)-2,4,5,6-tetrachlorotricyclo[5.2.1.02,6]dec-4-en-3-one has a molecular weight of 285.99 g/mol, XLogP of 3.64, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6S,7S)-2,4,5,6-tetrachlorotricyclo[5.2.1.02,6]dec-4-en-3-one is sourced from PubChem (CID 98514888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).