[(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

C60H68O17 — CID 72696011

IUPAC[(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
SMILESCOc1ccc(CO[C@@H]2[C@@H](OCc3ccc(OC)cc3)[C@@H](O[C@H]3O[C@@H]4CO[C@@H](c5ccc(OC)cc5)O[C@H]4[C@H](OCc4ccc(OC)cc4)[C@H]3OCc3ccc(OC)cc3)O[C@H](CO)[C@H]2OCc2ccc(OC)cc2)cc1
InChIInChI=1S/C60H68O17/c1-62-44-19-7-38(8-20-44)32-68-52-50(31-61)74-59(56(71-35-41-13-25-47(65-4)26-14-41)54(52)69-33-39-9-21-45(63-2)22-10-39)77-60-57(72-36-42-15-27-48(66-5)28-16-42)55(70-34-40-11-23-46(64-3)24-12-40)53-51(75-60)37-73-58(76-53)43-17-29-49(67-6)30-18-43/h7-30,50-61H,31-37H2,1-6H3/t50-,51-,52-,53-,54+,55+,56-,57-,58-,59-,60-/m1/s1
InChIKeyRAOIXXVERJABLT-XMNRFEHFSA-N
MW1061.19 g/mol
LogP8.54
Rot. Bonds25

About [(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

[(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 (PubChem CID 72696011) has the molecular formula C60H68O17 and a molecular weight of 1061.19 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID72696011
Molecular FormulaC60H68O17
Molecular Weight1061.19 g/mol
Exact Mass1060.45
IUPAC Name[(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
SMILESCOc1ccc(CO[C@@H]2[C@@H](OCc3ccc(OC)cc3)[C@@H](O[C@H]3O[C@@H]4CO[C@@H](c5ccc(OC)cc5)O[C@H]4[C@H](OCc4ccc(OC)cc4)[C@H]3OCc3ccc(OC)cc3)O[C@H](CO)[C@H]2OCc2ccc(OC)cc2)cc1
InChIInChI=1S/C60H68O17/c1-62-44-19-7-38(8-20-44)32-68-52-50(31-61)74-59(56(71-35-41-13-25-47(65-4)26-14-41)54(52)69-33-39-9-21-45(63-2)22-10-39)77-60-57(72-36-42-15-27-48(66-5)28-16-42)55(70-34-40-11-23-46(64-3)24-12-40)53-51(75-60)37-73-58(76-53)43-17-29-49(67-6)30-18-43/h7-30,50-61H,31-37H2,1-6H3/t50-,51-,52-,53-,54+,55+,56-,57-,58-,59-,60-/m1/s1
InChIKeyRAOIXXVERJABLT-XMNRFEHFSA-N
XLogP8.54
TPSA167.91 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds25
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001061.19
LogP ≤ 58.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

Analyze [(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 with MolForge

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Related Compounds

[(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
(6R,8S,8aS)-6-methoxy-7-[(4-methoxyphenyl)methoxy]-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 59269860
(4aR,6S,7R,8S,8aS)-6-methoxy-2-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methoxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 10812626
[(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
(4aR,6S,7S,8S,8aR)-6-[[(4aR,6S,7S,8S,8aR)-6-[[(4aR,6R,7S,8S,8aR)-6-cyclohexyloxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy]-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy]-7-[(4-methoxyphenyl)methoxy]-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 101141635
(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,5S)-5-[[(6S,8aS)-7,8-dihydroxy-2-(4-methoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-(hydroxymethyl)oxane-2,3,4-triol
CID 134839378
(4aR,6S,7S,8S,8aR)-6-[[(4aR,6R,7S,8S,8aR)-6-ethylsulfanyl-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy]-7-[(4-methoxyphenyl)methoxy]-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 132532328
[(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
(2R,4aR,6R,7R,8R,8aR)-2-(4-methoxyphenyl)-6-methyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 97302296
(2S,4aR,6R,7R,8S,8aS)-6-[[(2R,3S,4S,5R,6R)-6-[(2S)-2,3-bis[(4-methoxyphenyl)methoxy]propoxy]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 25198600
(2R,3S,4S,5R)-2-[[(2R,4aR,6S,7R,8S,8aR)-6-methoxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-5-(hydroxymethyl)oxolane-3,4-diol
CID 10973191

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is COc1ccc(CO[C@@H]2[C@@H](OCc3ccc(OC)cc3)[C@@H](O[C@H]3O[C@@H]4CO[C@@H](c5ccc(OC)cc5)O[C@H]4[C@H](OCc4ccc(OC)cc4)[C@H]3OCc3ccc(OC)cc3)O[C@H](CO)[C@H]2OCc2ccc(OC)cc2)cc1.
What is the InChIKey of [(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?
The InChIKey is RAOIXXVERJABLT-XMNRFEHFSA-N. The full InChI is InChI=1S/C60H68O17/c1-62-44-19-7-38(8-20-44)32-68-52-50(31-61)74-59(56(71-35-41-13-25-47(65-4)26-14-41)54(52)69-33-39-9-21-45(63-2)22-10-39)77-60-57(72-36-42-15-27-48(66-5)28-16-42)55(70-34-40-11-23-46(64-3)24-12-40)53-51(75-60)37-73-58(76-53)43-17-29-49(67-6)30-18-43/h7-30,50-61H,31-37H2,1-6H3/t50-,51-,52-,53-,54+,55+,56-,57-,58-,59-,60-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 1061.19 g/mol, XLogP of 8.54, 25 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 72696011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).