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

C20H18Cl2O4 — CID 10318395

IUPAC3,3-bis(4-chlorophenyl)-8a-hydroxy-4a,6,7,8-tetrahydro-4H-benzo[c][1,2]dioxin-5-one
SMILESO=C1CCCC2(O)OOC(c3ccc(Cl)cc3)(c3ccc(Cl)cc3)CC12
InChIInChI=1S/C20H18Cl2O4/c21-15-7-3-13(4-8-15)19(14-5-9-16(22)10-6-14)12-17-18(23)2-1-11-20(17,24)26-25-19/h3-10,17,24H,1-2,11-12H2
InChIKeyNQJICDQTVWARCX-UHFFFAOYSA-N
MW393.27 g/mol
LogP4.65
Rot. Bonds2

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

3,3-bis(4-chlorophenyl)-8a-hydroxy-4a,6,7,8-tetrahydro-4H-benzo[c][1,2]dioxin-5-one (PubChem CID 10318395) has the molecular formula C20H18Cl2O4 and a molecular weight of 393.27 g/mol. Its IUPAC name is 3,3-bis(4-chlorophenyl)-8a-hydroxy-4a,6,7,8-tetrahydro-4H-benzo[c][1,2]dioxin-5-one.

Molecular Properties

Compound Name3,3-bis(4-chlorophenyl)-8a-hydroxy-4a,6,7,8-tetrahydro-4H-benzo[c][1,2]dioxin-5-one
PubChem CID10318395
Molecular FormulaC20H18Cl2O4
Molecular Weight393.27 g/mol
Exact Mass392.06
IUPAC Name3,3-bis(4-chlorophenyl)-8a-hydroxy-4a,6,7,8-tetrahydro-4H-benzo[c][1,2]dioxin-5-one
SMILESO=C1CCCC2(O)OOC(c3ccc(Cl)cc3)(c3ccc(Cl)cc3)CC12
InChIInChI=1S/C20H18Cl2O4/c21-15-7-3-13(4-8-15)19(14-5-9-16(22)10-6-14)12-17-18(23)2-1-11-20(17,24)26-25-19/h3-10,17,24H,1-2,11-12H2
InChIKeyNQJICDQTVWARCX-UHFFFAOYSA-N
XLogP4.65
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.27
LogP ≤ 54.65
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,6,7,8-tetrahydro-4H-benzo[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
3,3-Bis(4-chlorophenyl)-8a-hydroxy-4a-methyl-4,6,7,8-tetrahydrobenzo[c][1,2]dioxin-5-one
CID 14983161
1-[6,6-Bis(4-chlorophenyl)-3-ethoxy-3-hydroxydioxan-4-yl]ethanone
CID 134928088
2-[Bis(4-chlorophenyl)-hydroxymethyl]cyclobutan-1-one
CID 146458784
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
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
3-(4-chlorophenyl)-8a-hydroxy-3-phenyl-4a,6,7,8-tetrahydro-4H-benzo[c][1,2]dioxin-5-one
CID 10383799

Frequently Asked Questions

What is the IUPAC name of 3,3-bis(4-chlorophenyl)-8a-hydroxy-4a,6,7,8-tetrahydro-4H-benzo[c][1,2]dioxin-5-one?
The IUPAC name of 3,3-bis(4-chlorophenyl)-8a-hydroxy-4a,6,7,8-tetrahydro-4H-benzo[c][1,2]dioxin-5-one (CID 10318395) is 3,3-bis(4-chlorophenyl)-8a-hydroxy-4a,6,7,8-tetrahydro-4H-benzo[c][1,2]dioxin-5-one.
What is the SMILES notation for 3,3-bis(4-chlorophenyl)-8a-hydroxy-4a,6,7,8-tetrahydro-4H-benzo[c][1,2]dioxin-5-one?
The canonical SMILES for 3,3-bis(4-chlorophenyl)-8a-hydroxy-4a,6,7,8-tetrahydro-4H-benzo[c][1,2]dioxin-5-one is O=C1CCCC2(O)OOC(c3ccc(Cl)cc3)(c3ccc(Cl)cc3)CC12.
What is the InChIKey of 3,3-bis(4-chlorophenyl)-8a-hydroxy-4a,6,7,8-tetrahydro-4H-benzo[c][1,2]dioxin-5-one?
The InChIKey is NQJICDQTVWARCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2O4/c21-15-7-3-13(4-8-15)19(14-5-9-16(22)10-6-14)12-17-18(23)2-1-11-20(17,24)26-25-19/h3-10,17,24H,1-2,11-12H2.
What are the key properties of 3,3-bis(4-chlorophenyl)-8a-hydroxy-4a,6,7,8-tetrahydro-4H-benzo[c][1,2]dioxin-5-one?
3,3-bis(4-chlorophenyl)-8a-hydroxy-4a,6,7,8-tetrahydro-4H-benzo[c][1,2]dioxin-5-one has a molecular weight of 393.27 g/mol, XLogP of 4.65, 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,6,7,8-tetrahydro-4H-benzo[c][1,2]dioxin-5-one is sourced from PubChem (CID 10318395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).