[(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

C39H46O11 — CID 11802763

IUPAC[(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
SMILESCOc1ccc([C@@H]2OC[C@H]3OC=C[C@@H](O[C@@H]4O[C@H](CO)[C@@H](OCc5ccccc5)[C@H](OCc5ccccc5)[C@H]4OC(=O)C(C)(C)C)[C@@H]3O2)cc1
InChIInChI=1S/C39H46O11/c1-39(2,3)38(41)50-35-34(45-23-26-13-9-6-10-14-26)33(44-22-25-11-7-5-8-12-25)30(21-40)48-37(35)47-29-19-20-43-31-24-46-36(49-32(29)31)27-15-17-28(42-4)18-16-27/h5-20,29-37,40H,21-24H2,1-4H3/t29-,30-,31-,32+,33-,34+,35-,36-,37-/m1/s1
InChIKeyOLCGQKKPUOCGAP-QWUBLZAASA-N
MW690.79 g/mol
LogP5.25
Rot. Bonds12

About [(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

[(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 (PubChem CID 11802763) has the molecular formula C39H46O11 and a molecular weight of 690.79 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID11802763
Molecular FormulaC39H46O11
Molecular Weight690.79 g/mol
Exact Mass690.30
IUPAC Name[(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
SMILESCOc1ccc([C@@H]2OC[C@H]3OC=C[C@@H](O[C@@H]4O[C@H](CO)[C@@H](OCc5ccccc5)[C@H](OCc5ccccc5)[C@H]4OC(=O)C(C)(C)C)[C@@H]3O2)cc1
InChIInChI=1S/C39H46O11/c1-39(2,3)38(41)50-35-34(45-23-26-13-9-6-10-14-26)33(44-22-25-11-7-5-8-12-25)30(21-40)48-37(35)47-29-19-20-43-31-24-46-36(49-32(29)31)27-15-17-28(42-4)18-16-27/h5-20,29-37,40H,21-24H2,1-4H3/t29-,30-,31-,32+,33-,34+,35-,36-,37-/m1/s1
InChIKeyOLCGQKKPUOCGAP-QWUBLZAASA-N
XLogP5.25
TPSA120.37 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500690.79
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze [(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 with MolForge

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Related Compounds

[(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
[(2R,3R,4S,5R,6R)-6-[[(2R,4aR,6R,7R,8S,8aR)-2-(4-methoxyphenyl)-7,8-bis[(4-methoxyphenyl)methoxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,4,5-tris[(4-methoxyphenyl)methoxy]oxan-2-yl]methanol
CID 72696011
[(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,4aR,6S,7R,8S,8aS)-8-[(4-methoxyphenyl)methoxy]-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 2,2-dimethylpropanoate
CID 10984609
[(2R,3R,4S,5R,6R)-6-[[(2R,4aR,6R,7R,8S,8aR)-7,8-bis[(4-methoxyphenyl)methoxy]-2-naphthalen-2-yl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-4,5-bis[(4-methoxyphenyl)methoxy]-3-(naphthalen-2-ylmethoxy)oxan-2-yl]methanol
CID 72696050
(4aR,8S,8aS)-2-phenyl-8-phenylmethoxy-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxine
CID 14332314
[(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
[(4aR,6R,7R,8S,8aR)-6-[[(4aR,6R,7R,8R,8aS)-7-azido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7-(2,2-dimethylpropanoyloxy)-2-(4-methoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 2,2-dimethylpropanoate
CID 101061108
[(2R,4aR,6R,7R,8S,8aR)-6-[[(2R,4aR,6R,7R,8R,8aS)-7-azido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7-(2,2-dimethylpropanoyloxy)-2-(4-methoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 2,2-dimethylpropanoate
CID 11331685
[(2R,3R,4S,5R,6R)-6-[[(2R,3R,4S,5R,6R)-3-(2,2-dimethylpropanoyloxy)-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-2-yl]oxymethyl]-2-hydroxy-4,5-bis(phenylmethoxy)oxan-3-yl] 2,2-dimethylpropanoate
CID 101054269
[(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,3R,4S,5R,6S)-5-[(4-methoxyphenyl)methoxy]-3,4,6-tris(phenylmethoxy)oxan-2-yl]methanol
CID 11365130

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is COc1ccc([C@@H]2OC[C@H]3OC=C[C@@H](O[C@@H]4O[C@H](CO)[C@@H](OCc5ccccc5)[C@H](OCc5ccccc5)[C@H]4OC(=O)C(C)(C)C)[C@@H]3O2)cc1.
What is the InChIKey of [(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?
The InChIKey is OLCGQKKPUOCGAP-QWUBLZAASA-N. The full InChI is InChI=1S/C39H46O11/c1-39(2,3)38(41)50-35-34(45-23-26-13-9-6-10-14-26)33(44-22-25-11-7-5-8-12-25)30(21-40)48-37(35)47-29-19-20-43-31-24-46-36(49-32(29)31)27-15-17-28(42-4)18-16-27/h5-20,29-37,40H,21-24H2,1-4H3/t29-,30-,31-,32+,33-,34+,35-,36-,37-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 690.79 g/mol, XLogP of 5.25, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 11802763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).