(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

C22H25ClO6 — CID 18666592

IUPAC(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
SMILESCc1ccc(C2OC[C@@H]3OC(c4ccc(Cl)cc4)O[C@H]([C@H](O)CO)[C@@H]3O2)cc1C
InChIInChI=1S/C22H25ClO6/c1-12-3-4-15(9-13(12)2)21-26-11-18-20(29-21)19(17(25)10-24)28-22(27-18)14-5-7-16(23)8-6-14/h3-9,17-22,24-25H,10-11H2,1-2H3/t17-,18+,19-,20-,21?,22?/m1/s1
InChIKeyJCWBTCTXYSZAFI-RLCYQCIGSA-N
MW420.89 g/mol
LogP3.21
Rot. Bonds4

About (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

(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 (PubChem CID 18666592) has the molecular formula C22H25ClO6 and a molecular weight of 420.89 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID18666592
Molecular FormulaC22H25ClO6
Molecular Weight420.89 g/mol
Exact Mass420.13
IUPAC Name(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
SMILESCc1ccc(C2OC[C@@H]3OC(c4ccc(Cl)cc4)O[C@H]([C@H](O)CO)[C@@H]3O2)cc1C
InChIInChI=1S/C22H25ClO6/c1-12-3-4-15(9-13(12)2)21-26-11-18-20(29-21)19(17(25)10-24)28-22(27-18)14-5-7-16(23)8-6-14/h3-9,17-22,24-25H,10-11H2,1-2H3/t17-,18+,19-,20-,21?,22?/m1/s1
InChIKeyJCWBTCTXYSZAFI-RLCYQCIGSA-N
XLogP3.21
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.89
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ccc(C2OC[C@@H]3OC(c4ccc(Cl)cc4)O[C@H]([C@H](O)CO)[C@@H]3O2)cc1C.
What is the InChIKey of (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?
The InChIKey is JCWBTCTXYSZAFI-RLCYQCIGSA-N. The full InChI is InChI=1S/C22H25ClO6/c1-12-3-4-15(9-13(12)2)21-26-11-18-20(29-21)19(17(25)10-24)28-22(27-18)14-5-7-16(23)8-6-14/h3-9,17-22,24-25H,10-11H2,1-2H3/t17-,18+,19-,20-,21?,22?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 420.89 g/mol, XLogP of 3.21, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 18666592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).