3,3-bis(4-chlorophenyl)-8a-hydroxy-4a-methyl-4,6,7,8-tetrahydrobenzo[c][1,2]dioxin-5-one

C21H20Cl2O4 — CID 14983161

IUPAC3,3-bis(4-chlorophenyl)-8a-hydroxy-4a-methyl-4,6,7,8-tetrahydrobenzo[c][1,2]dioxin-5-one
SMILESCC12CC(c3ccc(Cl)cc3)(c3ccc(Cl)cc3)OOC1(O)CCCC2=O
InChIInChI=1S/C21H20Cl2O4/c1-19-13-20(14-4-8-16(22)9-5-14,15-6-10-17(23)11-7-15)26-27-21(19,25)12-2-3-18(19)24/h4-11,25H,2-3,12-13H2,1H3
InChIKeyMKRPMHAJEYYORM-UHFFFAOYSA-N
MW407.29 g/mol
LogP5.04
Rot. Bonds2

About 3,3-bis(4-chlorophenyl)-8a-hydroxy-4a-methyl-4,6,7,8-tetrahydrobenzo[c][1,2]dioxin-5-one

3,3-bis(4-chlorophenyl)-8a-hydroxy-4a-methyl-4,6,7,8-tetrahydrobenzo[c][1,2]dioxin-5-one (PubChem CID 14983161) has the molecular formula C21H20Cl2O4 and a molecular weight of 407.29 g/mol. Its IUPAC name is 3,3-bis(4-chlorophenyl)-8a-hydroxy-4a-methyl-4,6,7,8-tetrahydrobenzo[c][1,2]dioxin-5-one.

Molecular Properties

Compound Name3,3-bis(4-chlorophenyl)-8a-hydroxy-4a-methyl-4,6,7,8-tetrahydrobenzo[c][1,2]dioxin-5-one
PubChem CID14983161
Molecular FormulaC21H20Cl2O4
Molecular Weight407.29 g/mol
Exact Mass406.07
IUPAC Name3,3-bis(4-chlorophenyl)-8a-hydroxy-4a-methyl-4,6,7,8-tetrahydrobenzo[c][1,2]dioxin-5-one
SMILESCC12CC(c3ccc(Cl)cc3)(c3ccc(Cl)cc3)OOC1(O)CCCC2=O
InChIInChI=1S/C21H20Cl2O4/c1-19-13-20(14-4-8-16(22)9-5-14,15-6-10-17(23)11-7-15)26-27-21(19,25)12-2-3-18(19)24/h4-11,25H,2-3,12-13H2,1H3
InChIKeyMKRPMHAJEYYORM-UHFFFAOYSA-N
XLogP5.04
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.29
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3,3-bis(4-chlorophenyl)-8a-hydroxy-4a-methyl-4,6,7,8-tetrahydrobenzo[c][1,2]dioxin-5-one with MolForge

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Related Compounds

1-[6,6-Bis(4-chlorophenyl)-3-hydroxy-3-methyldioxan-4-yl]ethanone
CID 14872229
8a-Hydroxy-4a-methyl-3,3-diphenyl-4,6,7,8-tetrahydrobenzo[c][1,2]dioxin-5-one
CID 14983155
1-Hydroxy-4,4-diphenyl-2,3-dioxabicyclo[4.4.0]decan-7-one
CID 14983160
1-Hydroxy-1-methyl-4,4-diphenyl-2,3-dioxaspiro[5.5]undecan-11-one
CID 134928087
1-[6,6-Bis(4-chlorophenyl)-3-ethoxy-3-hydroxydioxan-4-yl]ethanone
CID 134928088
(4R)-3,4-bis(4-chlorophenyl)-4-hydroxy-5,5-dimethyl-2-phenylcyclopent-2-en-1-one
CID 142808697
6-(4-Chlorophenyl)-6-hydroxy-6-phenylhexane-2,4-dione
CID 240347
Methyl 6-(4-chlorophenyl)-3-hydroxy-3-methyl-6-phenyldioxane-4-carboxylate
CID 9975924
1-[6-(4-Chlorophenyl)-3-hydroxy-3-methyl-6-phenyldioxan-4-yl]ethanone
CID 10315643
3,3-bis(4-chlorophenyl)-8a-hydroxy-4a,6,7,8-tetrahydro-4H-benzo[c][1,2]dioxin-5-one
CID 10318395
ethyl (3R,4S)-6,6-bis(4-chlorophenyl)-3-hydroxy-3-methyldioxane-4-carboxylate
CID 10341550
1-[6-(4-Chlorophenyl)-3-hydroxy-3,6-dimethyldioxan-4-yl]ethanone
CID 10356551

Frequently Asked Questions

What is the IUPAC name of 3,3-bis(4-chlorophenyl)-8a-hydroxy-4a-methyl-4,6,7,8-tetrahydrobenzo[c][1,2]dioxin-5-one?
The IUPAC name of 3,3-bis(4-chlorophenyl)-8a-hydroxy-4a-methyl-4,6,7,8-tetrahydrobenzo[c][1,2]dioxin-5-one (CID 14983161) is 3,3-bis(4-chlorophenyl)-8a-hydroxy-4a-methyl-4,6,7,8-tetrahydrobenzo[c][1,2]dioxin-5-one.
What is the SMILES notation for 3,3-bis(4-chlorophenyl)-8a-hydroxy-4a-methyl-4,6,7,8-tetrahydrobenzo[c][1,2]dioxin-5-one?
The canonical SMILES for 3,3-bis(4-chlorophenyl)-8a-hydroxy-4a-methyl-4,6,7,8-tetrahydrobenzo[c][1,2]dioxin-5-one is CC12CC(c3ccc(Cl)cc3)(c3ccc(Cl)cc3)OOC1(O)CCCC2=O.
What is the InChIKey of 3,3-bis(4-chlorophenyl)-8a-hydroxy-4a-methyl-4,6,7,8-tetrahydrobenzo[c][1,2]dioxin-5-one?
The InChIKey is MKRPMHAJEYYORM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2O4/c1-19-13-20(14-4-8-16(22)9-5-14,15-6-10-17(23)11-7-15)26-27-21(19,25)12-2-3-18(19)24/h4-11,25H,2-3,12-13H2,1H3.
What are the key properties of 3,3-bis(4-chlorophenyl)-8a-hydroxy-4a-methyl-4,6,7,8-tetrahydrobenzo[c][1,2]dioxin-5-one?
3,3-bis(4-chlorophenyl)-8a-hydroxy-4a-methyl-4,6,7,8-tetrahydrobenzo[c][1,2]dioxin-5-one has a molecular weight of 407.29 g/mol, XLogP of 5.04, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis(4-chlorophenyl)-8a-hydroxy-4a-methyl-4,6,7,8-tetrahydrobenzo[c][1,2]dioxin-5-one is sourced from PubChem (CID 14983161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).