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

C22H24Cl2O6 — CID 18667805

IUPAC1-[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
SMILESCc1cc(C2OCC3OC(c4ccc(C)c(Cl)c4)OC(C(O)CO)C3O2)ccc1Cl
InChIInChI=1S/C22H24Cl2O6/c1-11-3-4-14(8-16(11)24)22-28-18-10-27-21(13-5-6-15(23)12(2)7-13)30-20(18)19(29-22)17(26)9-25/h3-8,17-22,25-26H,9-10H2,1-2H3
InChIKeyMBZBLLSSBRLYHZ-UHFFFAOYSA-N
MW455.33 g/mol
LogP3.86
Rot. Bonds4

About 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

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 (PubChem CID 18667805) has the molecular formula C22H24Cl2O6 and a molecular weight of 455.33 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID18667805
Molecular FormulaC22H24Cl2O6
Molecular Weight455.33 g/mol
Exact Mass454.09
IUPAC Name1-[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
SMILESCc1cc(C2OCC3OC(c4ccc(C)c(Cl)c4)OC(C(O)CO)C3O2)ccc1Cl
InChIInChI=1S/C22H24Cl2O6/c1-11-3-4-14(8-16(11)24)22-28-18-10-27-21(13-5-6-15(23)12(2)7-13)30-20(18)19(29-22)17(26)9-25/h3-8,17-22,25-26H,9-10H2,1-2H3
InChIKeyMBZBLLSSBRLYHZ-UHFFFAOYSA-N
XLogP3.86
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.33
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
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
(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
(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
[(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,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
[(2R,4R,4aS,6R,8aS)-2,6-bis(3,4-dimethylphenyl)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]methanol
CID 129412483
1-(2-cyclohexa-1,5-dien-1-yl-6-phenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl)ethane-1,2-diol
CID 143658402
(2,6-diphenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl)methanediol
CID 20701635

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(C2OCC3OC(c4ccc(C)c(Cl)c4)OC(C(O)CO)C3O2)ccc1Cl.
What is the InChIKey of 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?
The InChIKey is MBZBLLSSBRLYHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24Cl2O6/c1-11-3-4-14(8-16(11)24)22-28-18-10-27-21(13-5-6-15(23)12(2)7-13)30-20(18)19(29-22)17(26)9-25/h3-8,17-22,25-26H,9-10H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 455.33 g/mol, XLogP of 3.86, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 18667805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).