[(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

C21H22Cl2O5 — CID 22970686

IUPAC[(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
SMILESCc1ccc(C2O[C@H]3COC(c4ccc(Cl)c(Cl)c4)O[C@H]3[C@@H](CO)O2)cc1C
InChIInChI=1S/C21H22Cl2O5/c1-11-3-4-13(7-12(11)2)21-26-17(9-24)19-18(27-21)10-25-20(28-19)14-5-6-15(22)16(23)8-14/h3-8,17-21,24H,9-10H2,1-2H3/t17-,18+,19+,20?,21?/m1/s1
InChIKeyRIVBOQVFLQTGHO-GBYQISHSSA-N
MW425.31 g/mol
LogP4.50
Rot. Bonds3

About [(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

[(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 (PubChem CID 22970686) has the molecular formula C21H22Cl2O5 and a molecular weight of 425.31 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID22970686
Molecular FormulaC21H22Cl2O5
Molecular Weight425.31 g/mol
Exact Mass424.08
IUPAC Name[(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
SMILESCc1ccc(C2O[C@H]3COC(c4ccc(Cl)c(Cl)c4)O[C@H]3[C@@H](CO)O2)cc1C
InChIInChI=1S/C21H22Cl2O5/c1-11-3-4-13(7-12(11)2)21-26-17(9-24)19-18(27-21)10-25-20(28-19)14-5-6-15(22)16(23)8-14/h3-8,17-21,24H,9-10H2,1-2H3/t17-,18+,19+,20?,21?/m1/s1
InChIKeyRIVBOQVFLQTGHO-GBYQISHSSA-N
XLogP4.50
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.31
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is Cc1ccc(C2O[C@H]3COC(c4ccc(Cl)c(Cl)c4)O[C@H]3[C@@H](CO)O2)cc1C.
What is the InChIKey of [(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?
The InChIKey is RIVBOQVFLQTGHO-GBYQISHSSA-N. The full InChI is InChI=1S/C21H22Cl2O5/c1-11-3-4-13(7-12(11)2)21-26-17(9-24)19-18(27-21)10-25-20(28-19)14-5-6-15(22)16(23)8-14/h3-8,17-21,24H,9-10H2,1-2H3/t17-,18+,19+,20?,21?/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 425.31 g/mol, XLogP of 4.50, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 22970686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).