(1R,2R,7S,8R)-2,4,5,7-tetrachlorotricyclo[6.2.1.02,7]undeca-4,9-dien-3-one

C11H8Cl4O — CID 98507891

IUPAC(1R,2R,7S,8R)-2,4,5,7-tetrachlorotricyclo[6.2.1.02,7]undeca-4,9-dien-3-one
SMILESO=C1C(Cl)=C(Cl)C[C@]2(Cl)[C@H]3C=C[C@@H](C3)[C@@]12Cl
InChIInChI=1S/C11H8Cl4O/c12-7-4-10(14)5-1-2-6(3-5)11(10,15)9(16)8(7)13/h1-2,5-6H,3-4H2/t5-,6-,10-,11+/m0/s1
InChIKeyOALPGBHXUVVIAG-ZYLJIWOUSA-N
MW298.00 g/mol
LogP3.81
Rot. Bonds

About (1R,2R,7S,8R)-2,4,5,7-tetrachlorotricyclo[6.2.1.02,7]undeca-4,9-dien-3-one

(1R,2R,7S,8R)-2,4,5,7-tetrachlorotricyclo[6.2.1.02,7]undeca-4,9-dien-3-one (PubChem CID 98507891) has the molecular formula C11H8Cl4O and a molecular weight of 298.00 g/mol. Its IUPAC name is (1R,2R,7S,8R)-2,4,5,7-tetrachlorotricyclo[6.2.1.02,7]undeca-4,9-dien-3-one.

Molecular Properties

Compound Name(1R,2R,7S,8R)-2,4,5,7-tetrachlorotricyclo[6.2.1.02,7]undeca-4,9-dien-3-one
PubChem CID98507891
Molecular FormulaC11H8Cl4O
Molecular Weight298.00 g/mol
Exact Mass295.93
IUPAC Name(1R,2R,7S,8R)-2,4,5,7-tetrachlorotricyclo[6.2.1.02,7]undeca-4,9-dien-3-one
SMILESO=C1C(Cl)=C(Cl)C[C@]2(Cl)[C@H]3C=C[C@@H](C3)[C@@]12Cl
InChIInChI=1S/C11H8Cl4O/c12-7-4-10(14)5-1-2-6(3-5)11(10,15)9(16)8(7)13/h1-2,5-6H,3-4H2/t5-,6-,10-,11+/m0/s1
InChIKeyOALPGBHXUVVIAG-ZYLJIWOUSA-N
XLogP3.81
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.00
LogP ≤ 53.81
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1R,2R,7R,8R)-2,4,5,7-tetrachlorotricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
CID 98269507
(1S,2R,6S,7S)-2,4,5,6-tetrachlorotricyclo[5.2.1.02,6]dec-4-en-3-one
CID 98514888
(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,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
2,5-dichlorotricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
CID 12920439
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
(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
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
2,6-dichloro-4-(3,4-dichlorophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 15043807

Frequently Asked Questions

What is the IUPAC name of (1R,2R,7S,8R)-2,4,5,7-tetrachlorotricyclo[6.2.1.02,7]undeca-4,9-dien-3-one?
The IUPAC name of (1R,2R,7S,8R)-2,4,5,7-tetrachlorotricyclo[6.2.1.02,7]undeca-4,9-dien-3-one (CID 98507891) is (1R,2R,7S,8R)-2,4,5,7-tetrachlorotricyclo[6.2.1.02,7]undeca-4,9-dien-3-one.
What is the SMILES notation for (1R,2R,7S,8R)-2,4,5,7-tetrachlorotricyclo[6.2.1.02,7]undeca-4,9-dien-3-one?
The canonical SMILES for (1R,2R,7S,8R)-2,4,5,7-tetrachlorotricyclo[6.2.1.02,7]undeca-4,9-dien-3-one is O=C1C(Cl)=C(Cl)C[C@]2(Cl)[C@H]3C=C[C@@H](C3)[C@@]12Cl.
What is the InChIKey of (1R,2R,7S,8R)-2,4,5,7-tetrachlorotricyclo[6.2.1.02,7]undeca-4,9-dien-3-one?
The InChIKey is OALPGBHXUVVIAG-ZYLJIWOUSA-N. The full InChI is InChI=1S/C11H8Cl4O/c12-7-4-10(14)5-1-2-6(3-5)11(10,15)9(16)8(7)13/h1-2,5-6H,3-4H2/t5-,6-,10-,11+/m0/s1.
What are the key properties of (1R,2R,7S,8R)-2,4,5,7-tetrachlorotricyclo[6.2.1.02,7]undeca-4,9-dien-3-one?
(1R,2R,7S,8R)-2,4,5,7-tetrachlorotricyclo[6.2.1.02,7]undeca-4,9-dien-3-one has a molecular weight of 298.00 g/mol, XLogP of 3.81, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,7S,8R)-2,4,5,7-tetrachlorotricyclo[6.2.1.02,7]undeca-4,9-dien-3-one is sourced from PubChem (CID 98507891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).