2-[(3,5-dichloro-4-hydroxyphenyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one

C23H26Cl2O5 — CID 5052450

IUPAC2-[(3,5-dichloro-4-hydroxyphenyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C(C(C2=C(O)CC(C)(C)CC2=O)c2cc(Cl)c(O)c(Cl)c2)=C(O)C1
InChIInChI=1S/C23H26Cl2O5/c1-22(2)7-14(26)19(15(27)8-22)18(11-5-12(24)21(30)13(25)6-11)20-16(28)9-23(3,4)10-17(20)29/h5-6,18,26,28,30H,7-10H2,1-4H3
InChIKeyAZMUXKWRIWDIKD-UHFFFAOYSA-N
MW453.36 g/mol
LogP6.18
Rot. Bonds3

About 2-[(3,5-dichloro-4-hydroxyphenyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one

2-[(3,5-dichloro-4-hydroxyphenyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one (PubChem CID 5052450) has the molecular formula C23H26Cl2O5 and a molecular weight of 453.36 g/mol. Its IUPAC name is 2-[(3,5-dichloro-4-hydroxyphenyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name2-[(3,5-dichloro-4-hydroxyphenyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
PubChem CID5052450
Molecular FormulaC23H26Cl2O5
Molecular Weight453.36 g/mol
Exact Mass452.12
IUPAC Name2-[(3,5-dichloro-4-hydroxyphenyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C(C(C2=C(O)CC(C)(C)CC2=O)c2cc(Cl)c(O)c(Cl)c2)=C(O)C1
InChIInChI=1S/C23H26Cl2O5/c1-22(2)7-14(26)19(15(27)8-22)18(11-5-12(24)21(30)13(25)6-11)20-16(28)9-23(3,4)10-17(20)29/h5-6,18,26,28,30H,7-10H2,1-4H3
InChIKeyAZMUXKWRIWDIKD-UHFFFAOYSA-N
XLogP6.18
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.36
LogP ≤ 56.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dichloro-4-hydroxyphenyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The IUPAC name of 2-[(3,5-dichloro-4-hydroxyphenyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one (CID 5052450) is 2-[(3,5-dichloro-4-hydroxyphenyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 2-[(3,5-dichloro-4-hydroxyphenyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 2-[(3,5-dichloro-4-hydroxyphenyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one is CC1(C)CC(=O)C(C(C2=C(O)CC(C)(C)CC2=O)c2cc(Cl)c(O)c(Cl)c2)=C(O)C1.
What is the InChIKey of 2-[(3,5-dichloro-4-hydroxyphenyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The InChIKey is AZMUXKWRIWDIKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26Cl2O5/c1-22(2)7-14(26)19(15(27)8-22)18(11-5-12(24)21(30)13(25)6-11)20-16(28)9-23(3,4)10-17(20)29/h5-6,18,26,28,30H,7-10H2,1-4H3.
What are the key properties of 2-[(3,5-dichloro-4-hydroxyphenyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
2-[(3,5-dichloro-4-hydroxyphenyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one has a molecular weight of 453.36 g/mol, XLogP of 6.18, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dichloro-4-hydroxyphenyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 5052450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).