(2S,4R,5R)-4-[(2R,4R,5R)-5-hydroxy-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]-2-(4-methoxyphenyl)-1,3-dioxan-5-ol

C22H26O8 — CID 86310159

IUPAC(2S,4R,5R)-4-[(2R,4R,5R)-5-hydroxy-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]-2-(4-methoxyphenyl)-1,3-dioxan-5-ol
SMILESCOc1ccc([C@@H]2OC[C@@H](O)[C@H]([C@@H]3O[C@@H](c4ccc(OC)cc4)OC[C@H]3O)O2)cc1
InChIInChI=1S/C22H26O8/c1-25-15-7-3-13(4-8-15)21-27-11-17(23)19(29-21)20-18(24)12-28-22(30-20)14-5-9-16(26-2)10-6-14/h3-10,17-24H,11-12H2,1-2H3/t17-,18-,19-,20-,21-,22+/m1/s1
InChIKeyNWPMHCHSJLRWII-ILHTXMRTSA-N
MW418.44 g/mol
LogP1.95
Rot. Bonds5

About (2S,4R,5R)-4-[(2R,4R,5R)-5-hydroxy-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]-2-(4-methoxyphenyl)-1,3-dioxan-5-ol

(2S,4R,5R)-4-[(2R,4R,5R)-5-hydroxy-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]-2-(4-methoxyphenyl)-1,3-dioxan-5-ol (PubChem CID 86310159) has the molecular formula C22H26O8 and a molecular weight of 418.44 g/mol. Its IUPAC name is (2S,4R,5R)-4-[(2R,4R,5R)-5-hydroxy-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]-2-(4-methoxyphenyl)-1,3-dioxan-5-ol.

Molecular Properties

Compound Name(2S,4R,5R)-4-[(2R,4R,5R)-5-hydroxy-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]-2-(4-methoxyphenyl)-1,3-dioxan-5-ol
PubChem CID86310159
Molecular FormulaC22H26O8
Molecular Weight418.44 g/mol
Exact Mass418.16
IUPAC Name(2S,4R,5R)-4-[(2R,4R,5R)-5-hydroxy-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]-2-(4-methoxyphenyl)-1,3-dioxan-5-ol
SMILESCOc1ccc([C@@H]2OC[C@@H](O)[C@H]([C@@H]3O[C@@H](c4ccc(OC)cc4)OC[C@H]3O)O2)cc1
InChIInChI=1S/C22H26O8/c1-25-15-7-3-13(4-8-15)21-27-11-17(23)19(29-21)20-18(24)12-28-22(30-20)14-5-9-16(26-2)10-6-14/h3-10,17-24H,11-12H2,1-2H3/t17-,18-,19-,20-,21-,22+/m1/s1
InChIKeyNWPMHCHSJLRWII-ILHTXMRTSA-N
XLogP1.95
TPSA95.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.44
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2S,4R,5R)-4-[(2R,4R,5R)-5-hydroxy-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]-2-(4-methoxyphenyl)-1,3-dioxan-5-ol with MolForge

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Related Compounds

(2S,4S,5S)-2-(4-methoxyphenyl)-4-[(2S,4S,5S)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-5-methyl-1,3-dioxane
CID 11825831
2-(4-methoxyphenyl)-1,3-dioxan-5-ol
CID 13478629
(2R,4R,5R)-5-hydroxy-2-(4-methoxyphenyl)-1,3-dioxane-4-carbaldehyde
CID 132574699
CID 59269508
CID 59269508
(4S,5R)-4-[(4S,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]-2-phenyl-1,3-dioxan-5-ol
CID 90322628
(4S,5S)-4-[(4S,5S)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]-2-phenyl-1,3-dioxan-5-ol
CID 176837277
(4S,5R)-4-[(4R,5S)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]-2-phenyl-1,3-dioxan-5-ol
CID 102461331
(5R)-4-[(4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]-2-phenyl-1,3-dioxan-5-ol
CID 22309099
(4aR,7R,8R,8aS)-2-(4-methoxyphenyl)-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 102396251
N-[(2S,4aR,6S,7R,8R,8aS)-6,8-dihydroxy-2-(4-methoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 11896041
N-[(2R,4aS,6S,7R,8S,8aR)-6,8-dihydroxy-2-(4-methoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 129441479
(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

Frequently Asked Questions

What is the IUPAC name of (2S,4R,5R)-4-[(2R,4R,5R)-5-hydroxy-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]-2-(4-methoxyphenyl)-1,3-dioxan-5-ol?
The IUPAC name of (2S,4R,5R)-4-[(2R,4R,5R)-5-hydroxy-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]-2-(4-methoxyphenyl)-1,3-dioxan-5-ol (CID 86310159) is (2S,4R,5R)-4-[(2R,4R,5R)-5-hydroxy-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]-2-(4-methoxyphenyl)-1,3-dioxan-5-ol.
What is the SMILES notation for (2S,4R,5R)-4-[(2R,4R,5R)-5-hydroxy-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]-2-(4-methoxyphenyl)-1,3-dioxan-5-ol?
The canonical SMILES for (2S,4R,5R)-4-[(2R,4R,5R)-5-hydroxy-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]-2-(4-methoxyphenyl)-1,3-dioxan-5-ol is COc1ccc([C@@H]2OC[C@@H](O)[C@H]([C@@H]3O[C@@H](c4ccc(OC)cc4)OC[C@H]3O)O2)cc1.
What is the InChIKey of (2S,4R,5R)-4-[(2R,4R,5R)-5-hydroxy-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]-2-(4-methoxyphenyl)-1,3-dioxan-5-ol?
The InChIKey is NWPMHCHSJLRWII-ILHTXMRTSA-N. The full InChI is InChI=1S/C22H26O8/c1-25-15-7-3-13(4-8-15)21-27-11-17(23)19(29-21)20-18(24)12-28-22(30-20)14-5-9-16(26-2)10-6-14/h3-10,17-24H,11-12H2,1-2H3/t17-,18-,19-,20-,21-,22+/m1/s1.
What are the key properties of (2S,4R,5R)-4-[(2R,4R,5R)-5-hydroxy-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]-2-(4-methoxyphenyl)-1,3-dioxan-5-ol?
(2S,4R,5R)-4-[(2R,4R,5R)-5-hydroxy-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]-2-(4-methoxyphenyl)-1,3-dioxan-5-ol has a molecular weight of 418.44 g/mol, XLogP of 1.95, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R,5R)-4-[(2R,4R,5R)-5-hydroxy-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]-2-(4-methoxyphenyl)-1,3-dioxan-5-ol is sourced from PubChem (CID 86310159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).