4-[4-(2-chlorophenoxy)-2,6-dimethylphenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]decan-3-one

C23H23ClO4 — CID 91180311

IUPAC4-[4-(2-chlorophenoxy)-2,6-dimethylphenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]decan-3-one
SMILESCc1cc(Oc2ccccc2Cl)cc(C)c1C1C(=O)C2C3CCC(O3)C2C1O
InChIInChI=1S/C23H23ClO4/c1-11-9-13(27-15-6-4-3-5-14(15)24)10-12(2)18(11)21-22(25)19-16-7-8-17(28-16)20(19)23(21)26/h3-6,9-10,16-17,19-22,25H,7-8H2,1-2H3
InChIKeyYQKBVPMLTMYGQW-UHFFFAOYSA-N
MW398.89 g/mol
LogP4.57
Rot. Bonds3

About 4-[4-(2-chlorophenoxy)-2,6-dimethylphenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]decan-3-one

4-[4-(2-chlorophenoxy)-2,6-dimethylphenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]decan-3-one (PubChem CID 91180311) has the molecular formula C23H23ClO4 and a molecular weight of 398.89 g/mol. Its IUPAC name is 4-[4-(2-chlorophenoxy)-2,6-dimethylphenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]decan-3-one.

Molecular Properties

Compound Name4-[4-(2-chlorophenoxy)-2,6-dimethylphenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]decan-3-one
PubChem CID91180311
Molecular FormulaC23H23ClO4
Molecular Weight398.89 g/mol
Exact Mass398.13
IUPAC Name4-[4-(2-chlorophenoxy)-2,6-dimethylphenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]decan-3-one
SMILESCc1cc(Oc2ccccc2Cl)cc(C)c1C1C(=O)C2C3CCC(O3)C2C1O
InChIInChI=1S/C23H23ClO4/c1-11-9-13(27-15-6-4-3-5-14(15)24)10-12(2)18(11)21-22(25)19-16-7-8-17(28-16)20(19)23(21)26/h3-6,9-10,16-17,19-22,25H,7-8H2,1-2H3
InChIKeyYQKBVPMLTMYGQW-UHFFFAOYSA-N
XLogP4.57
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.89
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-chlorophenoxy)-2,6-dimethylphenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]decan-3-one?
The IUPAC name of 4-[4-(2-chlorophenoxy)-2,6-dimethylphenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]decan-3-one (CID 91180311) is 4-[4-(2-chlorophenoxy)-2,6-dimethylphenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]decan-3-one.
What is the SMILES notation for 4-[4-(2-chlorophenoxy)-2,6-dimethylphenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]decan-3-one?
The canonical SMILES for 4-[4-(2-chlorophenoxy)-2,6-dimethylphenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]decan-3-one is Cc1cc(Oc2ccccc2Cl)cc(C)c1C1C(=O)C2C3CCC(O3)C2C1O.
What is the InChIKey of 4-[4-(2-chlorophenoxy)-2,6-dimethylphenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]decan-3-one?
The InChIKey is YQKBVPMLTMYGQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClO4/c1-11-9-13(27-15-6-4-3-5-14(15)24)10-12(2)18(11)21-22(25)19-16-7-8-17(28-16)20(19)23(21)26/h3-6,9-10,16-17,19-22,25H,7-8H2,1-2H3.
What are the key properties of 4-[4-(2-chlorophenoxy)-2,6-dimethylphenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]decan-3-one?
4-[4-(2-chlorophenoxy)-2,6-dimethylphenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]decan-3-one has a molecular weight of 398.89 g/mol, XLogP of 4.57, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-chlorophenoxy)-2,6-dimethylphenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]decan-3-one is sourced from PubChem (CID 91180311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).