1-[6-(4-chlorophenyl)-3-hydroxy-3,6-dimethyldioxan-4-yl]ethanone

C14H17ClO4 — CID 10356551

IUPAC1-[6-(4-chlorophenyl)-3-hydroxy-3,6-dimethyldioxan-4-yl]ethanone
SMILESCC(=O)C1CC(C)(c2ccc(Cl)cc2)OOC1(C)O
InChIInChI=1S/C14H17ClO4/c1-9(16)12-8-13(2,18-19-14(12,3)17)10-4-6-11(15)7-5-10/h4-7,12,17H,8H2,1-3H3
InChIKeyPVGIMOYTUMJISR-UHFFFAOYSA-N
MW284.74 g/mol
LogP2.82
Rot. Bonds2

About 1-[6-(4-chlorophenyl)-3-hydroxy-3,6-dimethyldioxan-4-yl]ethanone

1-[6-(4-chlorophenyl)-3-hydroxy-3,6-dimethyldioxan-4-yl]ethanone (PubChem CID 10356551) has the molecular formula C14H17ClO4 and a molecular weight of 284.74 g/mol. Its IUPAC name is 1-[6-(4-chlorophenyl)-3-hydroxy-3,6-dimethyldioxan-4-yl]ethanone.

Molecular Properties

Compound Name1-[6-(4-chlorophenyl)-3-hydroxy-3,6-dimethyldioxan-4-yl]ethanone
PubChem CID10356551
Molecular FormulaC14H17ClO4
Molecular Weight284.74 g/mol
Exact Mass284.08
IUPAC Name1-[6-(4-chlorophenyl)-3-hydroxy-3,6-dimethyldioxan-4-yl]ethanone
SMILESCC(=O)C1CC(C)(c2ccc(Cl)cc2)OOC1(C)O
InChIInChI=1S/C14H17ClO4/c1-9(16)12-8-13(2,18-19-14(12,3)17)10-4-6-11(15)7-5-10/h4-7,12,17H,8H2,1-3H3
InChIKeyPVGIMOYTUMJISR-UHFFFAOYSA-N
XLogP2.82
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.74
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[6,6-Bis(4-chlorophenyl)-3-hydroxy-3-methyldioxan-4-yl]ethanone
CID 14872229
(4S)-4-(4-chlorophenyl)-5,5,5-trifluoro-4-hydroxypentan-2-one
CID 101891993
(5R)-5-(4-chlorophenyl)-6,6,6-trifluoro-5-hydroxyhexan-3-one
CID 101891995
(4R)-4-(4-chlorophenyl)-5,5,5-trifluoro-4-hydroxypentan-2-one
CID 135042892
(4S)-4-(4-chlorophenyl)-5,5,5-trifluoro-4-hydroxypentan-2-one
CID 139121259
1-(3-Hydroxy-3-methyl-6-phenyldioxan-4-yl)ethanone
CID 14872233
5-(4-Chlorophenyl)-5-hydroxy-2-methylocta-1,7-dien-3-one
CID 23631042
Tert-butyl 3-(4-chlorophenyl)-3-hydroxybutanoate
CID 222430
5-(4-Chlorophenyl)-5-hydroxy-2,2-dimethylhexan-3-one
CID 539876
(1R,2R)-1-(4-chlorophenyl)-1-hydroxy-2-methylpentan-3-one
CID 11379154
6-Hydroxy-3,3,5-trimethyl-6-phenyldioxan-4-one
CID 13596468
4-Acetyl-3-methyl-6,6-diphenyl-1,2-dioxan-3-ol
CID 14872228

Frequently Asked Questions

What is the IUPAC name of 1-[6-(4-chlorophenyl)-3-hydroxy-3,6-dimethyldioxan-4-yl]ethanone?
The IUPAC name of 1-[6-(4-chlorophenyl)-3-hydroxy-3,6-dimethyldioxan-4-yl]ethanone (CID 10356551) is 1-[6-(4-chlorophenyl)-3-hydroxy-3,6-dimethyldioxan-4-yl]ethanone.
What is the SMILES notation for 1-[6-(4-chlorophenyl)-3-hydroxy-3,6-dimethyldioxan-4-yl]ethanone?
The canonical SMILES for 1-[6-(4-chlorophenyl)-3-hydroxy-3,6-dimethyldioxan-4-yl]ethanone is CC(=O)C1CC(C)(c2ccc(Cl)cc2)OOC1(C)O.
What is the InChIKey of 1-[6-(4-chlorophenyl)-3-hydroxy-3,6-dimethyldioxan-4-yl]ethanone?
The InChIKey is PVGIMOYTUMJISR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClO4/c1-9(16)12-8-13(2,18-19-14(12,3)17)10-4-6-11(15)7-5-10/h4-7,12,17H,8H2,1-3H3.
What are the key properties of 1-[6-(4-chlorophenyl)-3-hydroxy-3,6-dimethyldioxan-4-yl]ethanone?
1-[6-(4-chlorophenyl)-3-hydroxy-3,6-dimethyldioxan-4-yl]ethanone has a molecular weight of 284.74 g/mol, XLogP of 2.82, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(4-chlorophenyl)-3-hydroxy-3,6-dimethyldioxan-4-yl]ethanone is sourced from PubChem (CID 10356551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).