(1S,2S,6R,7R)-4,5-bis(4-chlorophenyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one

C22H16Cl2O — CID 102418640

IUPAC(1S,2S,6R,7R)-4,5-bis(4-chlorophenyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one
SMILESO=C1C(c2ccc(Cl)cc2)=C(c2ccc(Cl)cc2)[C@H]2[C@@H]1[C@@H]1C=C[C@H]2C1
InChIInChI=1S/C22H16Cl2O/c23-16-7-3-12(4-8-16)18-19-14-1-2-15(11-14)21(19)22(25)20(18)13-5-9-17(24)10-6-13/h1-10,14-15,19,21H,11H2/t14-,15+,19-,21-/m0/s1
InChIKeyXWVISMRFGHEYKF-YOBSMXQVSA-N
MW367.28 g/mol
LogP5.93
Rot. Bonds2

About (1S,2S,6R,7R)-4,5-bis(4-chlorophenyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one

(1S,2S,6R,7R)-4,5-bis(4-chlorophenyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one (PubChem CID 102418640) has the molecular formula C22H16Cl2O and a molecular weight of 367.28 g/mol. Its IUPAC name is (1S,2S,6R,7R)-4,5-bis(4-chlorophenyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one.

Molecular Properties

Compound Name(1S,2S,6R,7R)-4,5-bis(4-chlorophenyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one
PubChem CID102418640
Molecular FormulaC22H16Cl2O
Molecular Weight367.28 g/mol
Exact Mass366.06
IUPAC Name(1S,2S,6R,7R)-4,5-bis(4-chlorophenyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one
SMILESO=C1C(c2ccc(Cl)cc2)=C(c2ccc(Cl)cc2)[C@H]2[C@@H]1[C@@H]1C=C[C@H]2C1
InChIInChI=1S/C22H16Cl2O/c23-16-7-3-12(4-8-16)18-19-14-1-2-15(11-14)21(19)22(25)20(18)13-5-9-17(24)10-6-13/h1-10,14-15,19,21H,11H2/t14-,15+,19-,21-/m0/s1
InChIKeyXWVISMRFGHEYKF-YOBSMXQVSA-N
XLogP5.93
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.28
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(1R,2R,6S,7S)-5-(4-methoxyphenyl)-4-phenyltricyclo[5.2.1.02,6]deca-4,8-dien-3-one
CID 132543669
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,4R)-2,3-bis(4-chlorophenyl)bicyclo[2.2.1]hepta-2,5-diene
CID 11381420
(1S,2S,6R,7R)-5-phenyl-4-(trifluoromethyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one
CID 134843985
(1S,2R,11S,12R)-tetracyclo[10.2.1.02,11.04,9]pentadeca-4,6,8,13-tetraene-3,10-dione
CID 139055633
(1S,2R,7R,8R)-4-chlorotricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
CID 11908484
(2S,4S,5S,8S,9R,11R)-pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-6,13-diene-3,10-dione
CID 132540584
(1S,2R,4S,5R,8S,9S,11S,12R)-pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-6,13-diene-3,10-dione
CID 11889790
1-(4-chlorophenyl)-3-[1-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]urea
CID 19164068
(1R,5S)-3-[2,2-bis(4-chlorophenyl)ethenylidene]tricyclo[3.2.1.02,4]oct-6-ene
CID 11759906
(1R,2R,6R,7R)-4-(2,6-dichlorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124837322

Frequently Asked Questions

What is the IUPAC name of (1S,2S,6R,7R)-4,5-bis(4-chlorophenyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one?
The IUPAC name of (1S,2S,6R,7R)-4,5-bis(4-chlorophenyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one (CID 102418640) is (1S,2S,6R,7R)-4,5-bis(4-chlorophenyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one.
What is the SMILES notation for (1S,2S,6R,7R)-4,5-bis(4-chlorophenyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one?
The canonical SMILES for (1S,2S,6R,7R)-4,5-bis(4-chlorophenyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one is O=C1C(c2ccc(Cl)cc2)=C(c2ccc(Cl)cc2)[C@H]2[C@@H]1[C@@H]1C=C[C@H]2C1.
What is the InChIKey of (1S,2S,6R,7R)-4,5-bis(4-chlorophenyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one?
The InChIKey is XWVISMRFGHEYKF-YOBSMXQVSA-N. The full InChI is InChI=1S/C22H16Cl2O/c23-16-7-3-12(4-8-16)18-19-14-1-2-15(11-14)21(19)22(25)20(18)13-5-9-17(24)10-6-13/h1-10,14-15,19,21H,11H2/t14-,15+,19-,21-/m0/s1.
What are the key properties of (1S,2S,6R,7R)-4,5-bis(4-chlorophenyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one?
(1S,2S,6R,7R)-4,5-bis(4-chlorophenyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one has a molecular weight of 367.28 g/mol, XLogP of 5.93, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6R,7R)-4,5-bis(4-chlorophenyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one is sourced from PubChem (CID 102418640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).