(4R,5R)-2-(4-methoxyphenyl)-4-[2-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethyl]-1,3-dioxan-5-ol

C47H52O9 — CID 73054112

IUPAC(4R,5R)-2-(4-methoxyphenyl)-4-[2-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethyl]-1,3-dioxan-5-ol
SMILESCOc1ccc(C2OC[C@@H](O)[C@@H](CC[C@@H]3O[C@H](COCc4ccccc4)[C@H](OCc4ccccc4)[C@H](OCc4ccccc4)[C@H]3OCc3ccccc3)O2)cc1
InChIInChI=1S/C47H52O9/c1-49-39-24-22-38(23-25-39)47-54-32-40(48)41(56-47)26-27-42-44(51-29-35-16-8-3-9-17-35)46(53-31-37-20-12-5-13-21-37)45(52-30-36-18-10-4-11-19-36)43(55-42)33-50-28-34-14-6-2-7-15-34/h2-25,40-48H,26-33H2,1H3/t40-,41-,42+,43-,44+,45+,46-,47?/m1/s1
InChIKeyYCYRQWWPJMYRIN-WOZOLLMNSA-N
MW760.92 g/mol
LogP7.99
Rot. Bonds18

About (4R,5R)-2-(4-methoxyphenyl)-4-[2-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethyl]-1,3-dioxan-5-ol

(4R,5R)-2-(4-methoxyphenyl)-4-[2-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethyl]-1,3-dioxan-5-ol (PubChem CID 73054112) has the molecular formula C47H52O9 and a molecular weight of 760.92 g/mol. Its IUPAC name is (4R,5R)-2-(4-methoxyphenyl)-4-[2-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethyl]-1,3-dioxan-5-ol.

Molecular Properties

Compound Name(4R,5R)-2-(4-methoxyphenyl)-4-[2-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethyl]-1,3-dioxan-5-ol
PubChem CID73054112
Molecular FormulaC47H52O9
Molecular Weight760.92 g/mol
Exact Mass760.36
IUPAC Name(4R,5R)-2-(4-methoxyphenyl)-4-[2-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethyl]-1,3-dioxan-5-ol
SMILESCOc1ccc(C2OC[C@@H](O)[C@@H](CC[C@@H]3O[C@H](COCc4ccccc4)[C@H](OCc4ccccc4)[C@H](OCc4ccccc4)[C@H]3OCc3ccccc3)O2)cc1
InChIInChI=1S/C47H52O9/c1-49-39-24-22-38(23-25-39)47-54-32-40(48)41(56-47)26-27-42-44(51-29-35-16-8-3-9-17-35)46(53-31-37-20-12-5-13-21-37)45(52-30-36-18-10-4-11-19-36)43(55-42)33-50-28-34-14-6-2-7-15-34/h2-25,40-48H,26-33H2,1H3/t40-,41-,42+,43-,44+,45+,46-,47?/m1/s1
InChIKeyYCYRQWWPJMYRIN-WOZOLLMNSA-N
XLogP7.99
TPSA94.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.92
LogP ≤ 57.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (4R,5R)-2-(4-methoxyphenyl)-4-[2-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethyl]-1,3-dioxan-5-ol with MolForge

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Related Compounds

(4R,5R)-2-(4-methoxyphenyl)-5-phenylmethoxy-4-[2-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethyl]-1,3-dioxane
CID 73054113
(4S,5R)-4-[2-[(4-methoxyphenyl)methoxy]ethyl]-2-phenyl-1,3-dioxan-5-ol
CID 11313942
(2S,3R,4S,5R,6R)-3-[(4-methoxyphenyl)methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol
CID 171125035
(4S,5S)-4-[3-[(4-methoxyphenyl)methoxy]propyl]-2-phenyl-1,3-dioxan-5-ol
CID 11268344
[(4S,5S)-2-(4-methoxyphenyl)-5-(phenylmethoxymethyl)-1,3-dioxan-4-yl]methanol
CID 11221635
(2S,4aR,6S,7R,8R,8aS)-8-[(4-methoxyphenyl)methoxy]-2-phenyl-6-[(2R,3R,4S,5R,6S)-4,5,6-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 11104953
(2R,3R,4S,5S,6R)-3,4-dimethoxy-6-[(4-methoxyphenyl)methoxymethyl]-5-phenylmethoxyoxan-2-ol
CID 171123644
(2S,3R,4S,5S,6R)-2-fluoro-4-[(4-methoxyphenyl)methoxy]-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 10951949
(2S,3S,4R,5R,6R)-2-ethenyl-3-[(4-methoxyphenyl)methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 25169660
(2R,3R,4S,5R,6R)-2-[[(2R,3S,4S,5R,6R)-3-[(4-methoxyphenyl)methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-3,4,5,6-tetrakis(phenylmethoxy)oxane
CID 10887663
(2R,3R,4S,5S,6R)-3-[(4-methoxyphenyl)methoxy]-2-methylsulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 10864943
(2S,3R,4S,5R,6R)-2-(4-methoxyphenoxy)-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-ol
CID 10769142

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-2-(4-methoxyphenyl)-4-[2-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethyl]-1,3-dioxan-5-ol?
The IUPAC name of (4R,5R)-2-(4-methoxyphenyl)-4-[2-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethyl]-1,3-dioxan-5-ol (CID 73054112) is (4R,5R)-2-(4-methoxyphenyl)-4-[2-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethyl]-1,3-dioxan-5-ol.
What is the SMILES notation for (4R,5R)-2-(4-methoxyphenyl)-4-[2-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethyl]-1,3-dioxan-5-ol?
The canonical SMILES for (4R,5R)-2-(4-methoxyphenyl)-4-[2-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethyl]-1,3-dioxan-5-ol is COc1ccc(C2OC[C@@H](O)[C@@H](CC[C@@H]3O[C@H](COCc4ccccc4)[C@H](OCc4ccccc4)[C@H](OCc4ccccc4)[C@H]3OCc3ccccc3)O2)cc1.
What is the InChIKey of (4R,5R)-2-(4-methoxyphenyl)-4-[2-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethyl]-1,3-dioxan-5-ol?
The InChIKey is YCYRQWWPJMYRIN-WOZOLLMNSA-N. The full InChI is InChI=1S/C47H52O9/c1-49-39-24-22-38(23-25-39)47-54-32-40(48)41(56-47)26-27-42-44(51-29-35-16-8-3-9-17-35)46(53-31-37-20-12-5-13-21-37)45(52-30-36-18-10-4-11-19-36)43(55-42)33-50-28-34-14-6-2-7-15-34/h2-25,40-48H,26-33H2,1H3/t40-,41-,42+,43-,44+,45+,46-,47?/m1/s1.
What are the key properties of (4R,5R)-2-(4-methoxyphenyl)-4-[2-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethyl]-1,3-dioxan-5-ol?
(4R,5R)-2-(4-methoxyphenyl)-4-[2-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethyl]-1,3-dioxan-5-ol has a molecular weight of 760.92 g/mol, XLogP of 7.99, 18 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-2-(4-methoxyphenyl)-4-[2-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethyl]-1,3-dioxan-5-ol is sourced from PubChem (CID 73054112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).