[(4R,5S)-2-[[(8R,8aS)-2-(4-methoxyphenyl)-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] 2,2-dimethylpropanoate

C46H52O11 — CID 140513097

IUPAC[(4R,5S)-2-[[(8R,8aS)-2-(4-methoxyphenyl)-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] 2,2-dimethylpropanoate
SMILESCOc1ccc(C2OCC3OC=C[C@@H](OC4OC(COCc5ccccc5)[C@H](OCc5ccccc5)[C@@H](OCc5ccccc5)C4OC(=O)C(C)(C)C)[C@@H]3O2)cc1
InChIInChI=1S/C46H52O11/c1-46(2,3)45(47)57-42-41(52-28-33-18-12-7-13-19-33)40(51-27-32-16-10-6-11-17-32)38(29-49-26-31-14-8-5-9-15-31)55-44(42)54-36-24-25-50-37-30-53-43(56-39(36)37)34-20-22-35(48-4)23-21-34/h5-25,36-44H,26-30H2,1-4H3/t36-,37?,38?,39+,40+,41-,42?,43?,44?/m1/s1
InChIKeyXLNJMOJIDLSKKN-GMYVNZKESA-N
MW780.91 g/mol
LogP7.48
Rot. Bonds15

About [(4R,5S)-2-[[(8R,8aS)-2-(4-methoxyphenyl)-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] 2,2-dimethylpropanoate

[(4R,5S)-2-[[(8R,8aS)-2-(4-methoxyphenyl)-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] 2,2-dimethylpropanoate (PubChem CID 140513097) has the molecular formula C46H52O11 and a molecular weight of 780.91 g/mol. Its IUPAC name is [(4R,5S)-2-[[(8R,8aS)-2-(4-methoxyphenyl)-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(4R,5S)-2-[[(8R,8aS)-2-(4-methoxyphenyl)-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] 2,2-dimethylpropanoate
PubChem CID140513097
Molecular FormulaC46H52O11
Molecular Weight780.91 g/mol
Exact Mass780.35
IUPAC Name[(4R,5S)-2-[[(8R,8aS)-2-(4-methoxyphenyl)-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] 2,2-dimethylpropanoate
SMILESCOc1ccc(C2OCC3OC=C[C@@H](OC4OC(COCc5ccccc5)[C@H](OCc5ccccc5)[C@@H](OCc5ccccc5)C4OC(=O)C(C)(C)C)[C@@H]3O2)cc1
InChIInChI=1S/C46H52O11/c1-46(2,3)45(47)57-42-41(52-28-33-18-12-7-13-19-33)40(51-27-32-16-10-6-11-17-32)38(29-49-26-31-14-8-5-9-15-31)55-44(42)54-36-24-25-50-37-30-53-43(56-39(36)37)34-20-22-35(48-4)23-21-34/h5-25,36-44H,26-30H2,1-4H3/t36-,37?,38?,39+,40+,41-,42?,43?,44?/m1/s1
InChIKeyXLNJMOJIDLSKKN-GMYVNZKESA-N
XLogP7.48
TPSA109.37 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500780.91
LogP ≤ 57.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze [(4R,5S)-2-[[(8R,8aS)-2-(4-methoxyphenyl)-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] 2,2-dimethylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R,3R,4S,5R,6R)-2-[[(2R,4aR,8R,8aS)-2-(4-methoxyphenyl)-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-3-yl] 2,2-dimethylpropanoate
CID 11802763
[(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-5-(2,2-dimethylpropanoyloxy)-6-[(2R,3R,4S,5R,6S)-5-(2,2-dimethylpropanoyloxy)-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-[[(2R,3S,4R)-4-phenylmethoxy-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran-3-yl]oxy]oxan-3-yl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-3-yl] 2,2-dimethylpropanoate
CID 10820396
[(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6R)-2-methoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] 2,2-dimethylpropanoate
CID 101051834
[(2S,3R,4S,5R,6R)-5-[(2S,3S,4S,5R,6R)-5-[[(2R,4aR,6S,7S,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-[(2R,3R,4S,5S,6S)-6-[(2R,3R,4S,5S,6S)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-[(2R,3R,4S,5S,6S)-4,5,6-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-5-[(4-methoxyphenyl)methoxy]-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] benzoate
CID 71761998
(2R,3S,4S,5R,6R)-4-[(4-methoxyphenyl)methoxy]-3,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-[[(2R,3R,4R)-4-phenylmethoxy-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran-3-yl]oxy]oxane
CID 10605684
[(6S,8S,8aR)-8-[(4-methoxyphenyl)methoxy]-6-[(3S,4S,6R)-5-methyl-4,6-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate
CID 146030921
(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
(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
(4aR,6S,7R,8S,8aR)-6-methoxy-2-phenyl-7-phenylmethoxy-8-[(3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 102396173
[(2R,3R,4S,5S,6R)-3-[[(4aR,6R,7S,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-methoxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl 2,2-dimethylpropanoate
CID 101363246
(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
(4aR,6S,7R,8S,8aR)-6-methoxy-2-phenyl-8-phenylmethoxy-7-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 102244235

Frequently Asked Questions

What is the IUPAC name of [(4R,5S)-2-[[(8R,8aS)-2-(4-methoxyphenyl)-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] 2,2-dimethylpropanoate?
The IUPAC name of [(4R,5S)-2-[[(8R,8aS)-2-(4-methoxyphenyl)-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] 2,2-dimethylpropanoate (CID 140513097) is [(4R,5S)-2-[[(8R,8aS)-2-(4-methoxyphenyl)-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(4R,5S)-2-[[(8R,8aS)-2-(4-methoxyphenyl)-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(4R,5S)-2-[[(8R,8aS)-2-(4-methoxyphenyl)-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] 2,2-dimethylpropanoate is COc1ccc(C2OCC3OC=C[C@@H](OC4OC(COCc5ccccc5)[C@H](OCc5ccccc5)[C@@H](OCc5ccccc5)C4OC(=O)C(C)(C)C)[C@@H]3O2)cc1.
What is the InChIKey of [(4R,5S)-2-[[(8R,8aS)-2-(4-methoxyphenyl)-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] 2,2-dimethylpropanoate?
The InChIKey is XLNJMOJIDLSKKN-GMYVNZKESA-N. The full InChI is InChI=1S/C46H52O11/c1-46(2,3)45(47)57-42-41(52-28-33-18-12-7-13-19-33)40(51-27-32-16-10-6-11-17-32)38(29-49-26-31-14-8-5-9-15-31)55-44(42)54-36-24-25-50-37-30-53-43(56-39(36)37)34-20-22-35(48-4)23-21-34/h5-25,36-44H,26-30H2,1-4H3/t36-,37?,38?,39+,40+,41-,42?,43?,44?/m1/s1.
What are the key properties of [(4R,5S)-2-[[(8R,8aS)-2-(4-methoxyphenyl)-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] 2,2-dimethylpropanoate?
[(4R,5S)-2-[[(8R,8aS)-2-(4-methoxyphenyl)-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] 2,2-dimethylpropanoate has a molecular weight of 780.91 g/mol, XLogP of 7.48, 15 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5S)-2-[[(8R,8aS)-2-(4-methoxyphenyl)-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 140513097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).