1-[6-(3,4-dichlorophenyl)-2-(3,4-dimethoxyphenyl)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]ethane-1,2-diol

C22H24Cl2O8 — CID 22271774

IUPAC1-[6-(3,4-dichlorophenyl)-2-(3,4-dimethoxyphenyl)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]ethane-1,2-diol
SMILESCOc1ccc(C2OC3COC(c4ccc(Cl)c(Cl)c4)OC3C(C(O)CO)O2)cc1OC
InChIInChI=1S/C22H24Cl2O8/c1-27-16-6-4-12(8-17(16)28-2)22-30-18-10-29-21(11-3-5-13(23)14(24)7-11)32-20(18)19(31-22)15(26)9-25/h3-8,15,18-22,25-26H,9-10H2,1-2H3
InChIKeyYPRBMPXYSKCSOD-UHFFFAOYSA-N
MW487.33 g/mol
LogP3.26
Rot. Bonds6

About 1-[6-(3,4-dichlorophenyl)-2-(3,4-dimethoxyphenyl)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]ethane-1,2-diol

1-[6-(3,4-dichlorophenyl)-2-(3,4-dimethoxyphenyl)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]ethane-1,2-diol (PubChem CID 22271774) has the molecular formula C22H24Cl2O8 and a molecular weight of 487.33 g/mol. Its IUPAC name is 1-[6-(3,4-dichlorophenyl)-2-(3,4-dimethoxyphenyl)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]ethane-1,2-diol.

Molecular Properties

Compound Name1-[6-(3,4-dichlorophenyl)-2-(3,4-dimethoxyphenyl)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]ethane-1,2-diol
PubChem CID22271774
Molecular FormulaC22H24Cl2O8
Molecular Weight487.33 g/mol
Exact Mass486.08
IUPAC Name1-[6-(3,4-dichlorophenyl)-2-(3,4-dimethoxyphenyl)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]ethane-1,2-diol
SMILESCOc1ccc(C2OC3COC(c4ccc(Cl)c(Cl)c4)OC3C(C(O)CO)O2)cc1OC
InChIInChI=1S/C22H24Cl2O8/c1-27-16-6-4-12(8-17(16)28-2)22-30-18-10-29-21(11-3-5-13(23)14(24)7-11)32-20(18)19(31-22)15(26)9-25/h3-8,15,18-22,25-26H,9-10H2,1-2H3
InChIKeyYPRBMPXYSKCSOD-UHFFFAOYSA-N
XLogP3.26
TPSA95.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.33
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[6-(3,4-dichlorophenyl)-2-(3,4-dimethoxyphenyl)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]ethane-1,2-diol with MolForge

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Related Compounds

1-[2-(3-chloro-4-methylphenyl)-6-(4-chloro-3-methylphenyl)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]ethane-1,2-diol
CID 18667805
1-[2,6-bis(3,4-dimethylphenyl)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]ethane-1,2-diol
CID 11502517
(1R)-1-[(4R,4aR,8aS)-2-(2,3-dichlorophenyl)-6-(3,4-dichlorophenyl)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]ethane-1,2-diol
CID 129314851
(1R)-1-[(2S,4R,4aR,6R,8aS)-2,6-bis(4-methoxyphenyl)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]ethane-1,2-diol
CID 102288303
(1R)-1-[(4R,4aR,8aS)-2-(4-chlorophenyl)-6-(3,4-dimethylphenyl)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]ethane-1,2-diol
CID 18666592
(1R)-1-[(4R,4aR,8aS)-2,6-bis(3-methylphenyl)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]ethane-1,2-diol
CID 20662858
[(4R,4aS,8aS)-6-(3,4-dichlorophenyl)-2-(3,4-dimethylphenyl)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]methanol
CID 22970686
(1R)-1-[(4R,4aR,8aS)-6-(4-fluorophenyl)-2-phenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]ethane-1,2-diol
CID 23557643
(1R)-1-[(4R,5R,6S)-2-(3,4-dimethoxyphenyl)-5-hydroxy-6-(hydroxymethyl)-1,3-dioxan-4-yl]ethane-1,2-diol
CID 70019594
(1R)-1-[(4R,4aR,8aS)-2-(2,4-dimethylphenyl)-6-phenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]ethane-1,2-diol
CID 20662867
1-[2,6-bis(3,4-dimethylphenyl)-4-iodo-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-8-yl]ethane-1,2-diol
CID 130207709
2-(2,6-diphenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl)propan-1-ol;ethane
CID 91105173

Frequently Asked Questions

What is the IUPAC name of 1-[6-(3,4-dichlorophenyl)-2-(3,4-dimethoxyphenyl)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]ethane-1,2-diol?
The IUPAC name of 1-[6-(3,4-dichlorophenyl)-2-(3,4-dimethoxyphenyl)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]ethane-1,2-diol (CID 22271774) is 1-[6-(3,4-dichlorophenyl)-2-(3,4-dimethoxyphenyl)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]ethane-1,2-diol.
What is the SMILES notation for 1-[6-(3,4-dichlorophenyl)-2-(3,4-dimethoxyphenyl)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]ethane-1,2-diol?
The canonical SMILES for 1-[6-(3,4-dichlorophenyl)-2-(3,4-dimethoxyphenyl)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]ethane-1,2-diol is COc1ccc(C2OC3COC(c4ccc(Cl)c(Cl)c4)OC3C(C(O)CO)O2)cc1OC.
What is the InChIKey of 1-[6-(3,4-dichlorophenyl)-2-(3,4-dimethoxyphenyl)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]ethane-1,2-diol?
The InChIKey is YPRBMPXYSKCSOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24Cl2O8/c1-27-16-6-4-12(8-17(16)28-2)22-30-18-10-29-21(11-3-5-13(23)14(24)7-11)32-20(18)19(31-22)15(26)9-25/h3-8,15,18-22,25-26H,9-10H2,1-2H3.
What are the key properties of 1-[6-(3,4-dichlorophenyl)-2-(3,4-dimethoxyphenyl)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]ethane-1,2-diol?
1-[6-(3,4-dichlorophenyl)-2-(3,4-dimethoxyphenyl)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]ethane-1,2-diol has a molecular weight of 487.33 g/mol, XLogP of 3.26, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(3,4-dichlorophenyl)-2-(3,4-dimethoxyphenyl)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]ethane-1,2-diol is sourced from PubChem (CID 22271774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).