3-(3,5-dichlorophenyl)-3,4-dihydroxy-1-oxaspiro[4.5]decan-2-one

C15H16Cl2O4 — CID 139597739

IUPAC3-(3,5-dichlorophenyl)-3,4-dihydroxy-1-oxaspiro[4.5]decan-2-one
SMILESO=C1OC2(CCCCC2)C(O)C1(O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C15H16Cl2O4/c16-10-6-9(7-11(17)8-10)15(20)12(18)14(21-13(15)19)4-2-1-3-5-14/h6-8,12,18,20H,1-5H2
InChIKeyWTJQXERJRBGRBO-UHFFFAOYSA-N
MW331.19 g/mol
LogP2.80
Rot. Bonds1

About 3-(3,5-dichlorophenyl)-3,4-dihydroxy-1-oxaspiro[4.5]decan-2-one

3-(3,5-dichlorophenyl)-3,4-dihydroxy-1-oxaspiro[4.5]decan-2-one (PubChem CID 139597739) has the molecular formula C15H16Cl2O4 and a molecular weight of 331.19 g/mol. Its IUPAC name is 3-(3,5-dichlorophenyl)-3,4-dihydroxy-1-oxaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name3-(3,5-dichlorophenyl)-3,4-dihydroxy-1-oxaspiro[4.5]decan-2-one
PubChem CID139597739
Molecular FormulaC15H16Cl2O4
Molecular Weight331.19 g/mol
Exact Mass330.04
IUPAC Name3-(3,5-dichlorophenyl)-3,4-dihydroxy-1-oxaspiro[4.5]decan-2-one
SMILESO=C1OC2(CCCCC2)C(O)C1(O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C15H16Cl2O4/c16-10-6-9(7-11(17)8-10)15(20)12(18)14(21-13(15)19)4-2-1-3-5-14/h6-8,12,18,20H,1-5H2
InChIKeyWTJQXERJRBGRBO-UHFFFAOYSA-N
XLogP2.80
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.19
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Chloropropylate
CID 22094
BAJ 2740-ketohydroxy
CID 139596637
Ethyl 3-(3,5-dichlorophenyl)-3-hydroxypropanoate
CID 19770374
2-(3,5-Dichlorophenyl)-2-hydroxyacetic acid
CID 21191143
Methyl 2-(3,5-dichlorophenyl)-2-hydroxyacetate
CID 56978223
Ethyl (S)-2-(3-chlorophenyl)-2-hydroxyacetate
CID 102184248
Ethyl 2-(3-chlorophenyl)-2-hydroxyacetate
CID 12252956
(S)-(3-Chlorophenyl)-hydroxy-acetic acid propyl ester
CID 25020813
2-(3,5-Dichlorophenyl)-3,3,3-trifluoro-2-hydroxypropionic acid ethyl ester
CID 53406327
Methyl 2-[2-(3,5-dichlorophenyl)-4-fluorophenyl]-2-hydroxyacetate
CID 58434012
Methyl 2-[2-(3,5-dichlorophenyl)-5-fluorophenyl]-2-hydroxyacetate
CID 58434024
Methyl 2-(3,5-dichlorophenyl)-3-fluoro-2-hydroxybut-3-enoate
CID 122677145

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dichlorophenyl)-3,4-dihydroxy-1-oxaspiro[4.5]decan-2-one?
The IUPAC name of 3-(3,5-dichlorophenyl)-3,4-dihydroxy-1-oxaspiro[4.5]decan-2-one (CID 139597739) is 3-(3,5-dichlorophenyl)-3,4-dihydroxy-1-oxaspiro[4.5]decan-2-one.
What is the SMILES notation for 3-(3,5-dichlorophenyl)-3,4-dihydroxy-1-oxaspiro[4.5]decan-2-one?
The canonical SMILES for 3-(3,5-dichlorophenyl)-3,4-dihydroxy-1-oxaspiro[4.5]decan-2-one is O=C1OC2(CCCCC2)C(O)C1(O)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of 3-(3,5-dichlorophenyl)-3,4-dihydroxy-1-oxaspiro[4.5]decan-2-one?
The InChIKey is WTJQXERJRBGRBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16Cl2O4/c16-10-6-9(7-11(17)8-10)15(20)12(18)14(21-13(15)19)4-2-1-3-5-14/h6-8,12,18,20H,1-5H2.
What are the key properties of 3-(3,5-dichlorophenyl)-3,4-dihydroxy-1-oxaspiro[4.5]decan-2-one?
3-(3,5-dichlorophenyl)-3,4-dihydroxy-1-oxaspiro[4.5]decan-2-one has a molecular weight of 331.19 g/mol, XLogP of 2.80, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dichlorophenyl)-3,4-dihydroxy-1-oxaspiro[4.5]decan-2-one is sourced from PubChem (CID 139597739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).