(1S,2R,6S,7R)-4-[4-(4-chlorophenoxy)-2,6-dimethylphenyl]-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione

C23H21ClO4 — CID 123746523

IUPAC(1S,2R,6S,7R)-4-[4-(4-chlorophenoxy)-2,6-dimethylphenyl]-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESCc1cc(Oc2ccc(Cl)cc2)cc(C)c1C1C(=O)[C@@H]2[C@H](C1=O)[C@H]1CC[C@@H]2O1
InChIInChI=1S/C23H21ClO4/c1-11-9-15(27-14-5-3-13(24)4-6-14)10-12(2)18(11)21-22(25)19-16-7-8-17(28-16)20(19)23(21)26/h3-6,9-10,16-17,19-21H,7-8H2,1-2H3/t16-,17+,19-,20+,21?
InChIKeyZGSCJHGCBMEYGI-FYNUGQQISA-N
MW396.87 g/mol
LogP4.78
Rot. Bonds3

About (1S,2R,6S,7R)-4-[4-(4-chlorophenoxy)-2,6-dimethylphenyl]-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione

(1S,2R,6S,7R)-4-[4-(4-chlorophenoxy)-2,6-dimethylphenyl]-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 123746523) has the molecular formula C23H21ClO4 and a molecular weight of 396.87 g/mol. Its IUPAC name is (1S,2R,6S,7R)-4-[4-(4-chlorophenoxy)-2,6-dimethylphenyl]-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

Compound Name(1S,2R,6S,7R)-4-[4-(4-chlorophenoxy)-2,6-dimethylphenyl]-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID123746523
Molecular FormulaC23H21ClO4
Molecular Weight396.87 g/mol
Exact Mass396.11
IUPAC Name(1S,2R,6S,7R)-4-[4-(4-chlorophenoxy)-2,6-dimethylphenyl]-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESCc1cc(Oc2ccc(Cl)cc2)cc(C)c1C1C(=O)[C@@H]2[C@H](C1=O)[C@H]1CC[C@@H]2O1
InChIInChI=1S/C23H21ClO4/c1-11-9-15(27-14-5-3-13(24)4-6-14)10-12(2)18(11)21-22(25)19-16-7-8-17(28-16)20(19)23(21)26/h3-6,9-10,16-17,19-21H,7-8H2,1-2H3/t16-,17+,19-,20+,21?
InChIKeyZGSCJHGCBMEYGI-FYNUGQQISA-N
XLogP4.78
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.87
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,6S,7R)-4-[4-(4-chlorophenoxy)-2,6-dimethylphenyl]-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione?
The IUPAC name of (1S,2R,6S,7R)-4-[4-(4-chlorophenoxy)-2,6-dimethylphenyl]-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione (CID 123746523) is (1S,2R,6S,7R)-4-[4-(4-chlorophenoxy)-2,6-dimethylphenyl]-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione.
What is the SMILES notation for (1S,2R,6S,7R)-4-[4-(4-chlorophenoxy)-2,6-dimethylphenyl]-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione?
The canonical SMILES for (1S,2R,6S,7R)-4-[4-(4-chlorophenoxy)-2,6-dimethylphenyl]-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione is Cc1cc(Oc2ccc(Cl)cc2)cc(C)c1C1C(=O)[C@@H]2[C@H](C1=O)[C@H]1CC[C@@H]2O1.
What is the InChIKey of (1S,2R,6S,7R)-4-[4-(4-chlorophenoxy)-2,6-dimethylphenyl]-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is ZGSCJHGCBMEYGI-FYNUGQQISA-N. The full InChI is InChI=1S/C23H21ClO4/c1-11-9-15(27-14-5-3-13(24)4-6-14)10-12(2)18(11)21-22(25)19-16-7-8-17(28-16)20(19)23(21)26/h3-6,9-10,16-17,19-21H,7-8H2,1-2H3/t16-,17+,19-,20+,21?.
What are the key properties of (1S,2R,6S,7R)-4-[4-(4-chlorophenoxy)-2,6-dimethylphenyl]-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione?
(1S,2R,6S,7R)-4-[4-(4-chlorophenoxy)-2,6-dimethylphenyl]-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 396.87 g/mol, XLogP of 4.78, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6S,7R)-4-[4-(4-chlorophenoxy)-2,6-dimethylphenyl]-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 123746523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).