(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

C20H18Cl4O6 — CID 129314851

IUPAC(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
SMILESOC[C@@H](O)[C@H]1OC(c2cccc(Cl)c2Cl)O[C@H]2COC(c3ccc(Cl)c(Cl)c3)O[C@@H]12
InChIInChI=1S/C20H18Cl4O6/c21-11-5-4-9(6-13(11)23)19-27-8-15-18(30-19)17(14(26)7-25)29-20(28-15)10-2-1-3-12(22)16(10)24/h1-6,14-15,17-20,25-26H,7-8H2/t14-,15+,17-,18-,19?,20?/m1/s1
InChIKeyXUYMRTNEQQHKLT-JVSRMZDRSA-N
MW496.17 g/mol
LogP4.55
Rot. Bonds4

About (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

(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 (PubChem CID 129314851) has the molecular formula C20H18Cl4O6 and a molecular weight of 496.17 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID129314851
Molecular FormulaC20H18Cl4O6
Molecular Weight496.17 g/mol
Exact Mass493.99
IUPAC Name(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
SMILESOC[C@@H](O)[C@H]1OC(c2cccc(Cl)c2Cl)O[C@H]2COC(c3ccc(Cl)c(Cl)c3)O[C@@H]12
InChIInChI=1S/C20H18Cl4O6/c21-11-5-4-9(6-13(11)23)19-27-8-15-18(30-19)17(14(26)7-25)29-20(28-15)10-2-1-3-12(22)16(10)24/h1-6,14-15,17-20,25-26H,7-8H2/t14-,15+,17-,18-,19?,20?/m1/s1
InChIKeyXUYMRTNEQQHKLT-JVSRMZDRSA-N
XLogP4.55
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.17
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is OC[C@@H](O)[C@H]1OC(c2cccc(Cl)c2Cl)O[C@H]2COC(c3ccc(Cl)c(Cl)c3)O[C@@H]12.
What is the InChIKey of (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?
The InChIKey is XUYMRTNEQQHKLT-JVSRMZDRSA-N. The full InChI is InChI=1S/C20H18Cl4O6/c21-11-5-4-9(6-13(11)23)19-27-8-15-18(30-19)17(14(26)7-25)29-20(28-15)10-2-1-3-12(22)16(10)24/h1-6,14-15,17-20,25-26H,7-8H2/t14-,15+,17-,18-,19?,20?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 496.17 g/mol, XLogP of 4.55, 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-(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 is sourced from PubChem (CID 129314851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).