[(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

C56H58O12 — CID 146030921

IUPAC[(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
SMILESCOc1ccc(CO[C@@H]2C(OC(=O)c3ccccc3)[C@H](O[C@@H]3C(COCc4ccccc4)O[C@@H](OCc4ccccc4)C(C)[C@@H]3OCc3ccccc3)OC3COC(c4ccccc4)O[C@H]32)cc1
InChIInChI=1S/C56H58O12/c1-38-48(60-33-40-20-10-4-11-21-40)49(46(36-59-32-39-18-8-3-9-19-39)64-54(38)62-35-41-22-12-5-13-23-41)68-56-52(66-53(57)43-24-14-6-15-25-43)51(61-34-42-28-30-45(58-2)31-29-42)50-47(65-56)37-63-55(67-50)44-26-16-7-17-27-44/h3-31,38,46-52,54-56H,32-37H2,1-2H3/t38?,46?,47?,48-,49+,50+,51-,52?,54+,55?,56-/m0/s1
InChIKeyLHFFIMRMLQFTFF-ZDEYDNNKSA-N
MW923.07 g/mol
LogP9.41
Rot. Bonds19

About [(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

[(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 (PubChem CID 146030921) has the molecular formula C56H58O12 and a molecular weight of 923.07 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID146030921
Molecular FormulaC56H58O12
Molecular Weight923.07 g/mol
Exact Mass922.39
IUPAC Name[(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
SMILESCOc1ccc(CO[C@@H]2C(OC(=O)c3ccccc3)[C@H](O[C@@H]3C(COCc4ccccc4)O[C@@H](OCc4ccccc4)C(C)[C@@H]3OCc3ccccc3)OC3COC(c4ccccc4)O[C@H]32)cc1
InChIInChI=1S/C56H58O12/c1-38-48(60-33-40-20-10-4-11-21-40)49(46(36-59-32-39-18-8-3-9-19-39)64-54(38)62-35-41-22-12-5-13-23-41)68-56-52(66-53(57)43-24-14-6-15-25-43)51(61-34-42-28-30-45(58-2)31-29-42)50-47(65-56)37-63-55(67-50)44-26-16-7-17-27-44/h3-31,38,46-52,54-56H,32-37H2,1-2H3/t38?,46?,47?,48-,49+,50+,51-,52?,54+,55?,56-/m0/s1
InChIKeyLHFFIMRMLQFTFF-ZDEYDNNKSA-N
XLogP9.41
TPSA118.60 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500923.07
LogP ≤ 59.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze [(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 with MolForge

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Related Compounds

[(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,6S)-4-[[(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]-3,5-dibenzoyloxy-6-(4-methoxyphenoxy)oxan-2-yl]methyl benzoate
CID 102167673
(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
[(6R,8S,8aR)-6-[[(6R,8R,8aS)-7-methyl-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-8-[(2S,4S,5R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-[(2S,4S,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate
CID 89402264
[(2R,3R,4R,5R,6R)-2-[[(4aR,6S,7R,8R,8aR)-7-(1,3-dioxoisoindol-2-yl)-6-[(2R,3R,4S,5R,6R)-6-methoxy-2-[(4-methoxyphenyl)methoxymethyl]-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-5-[tert-butyl(dimethyl)silyl]oxy-6-[(4-methoxyphenyl)methoxymethyl]-4-phenylmethoxyoxan-3-yl] benzoate
CID 102414199
[(2R,4aR,6R,7R,8S,8aR)-2-(4-methoxyphenyl)-8-[(4-methoxyphenyl)methoxy]-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate
CID 42611704
[(6S,8S,8aR)-6-[[(6R,8R,8aR)-7-hydroxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-8-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate
CID 70822982
[(2S,3S,4S,5R,6R)-5-[(2S,3S,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-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-[(2R,3R,4S,5S,6S)-6-[(2R,3R,4S,5S,6S)-6-[(2R,3R,4S,5S,6S)-6-[(2R,3R,4S,5S,6S)-6-hydroxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 71763800
[6-[6-(2-azidoethoxy)-5-benzoyloxy-4-methyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-8-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate
CID 160614216
(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
(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
(3R,4S,5R,6R)-5-[[(2S,4aR,6S,7R,8S,8aS)-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-ol
CID 10581495

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is COc1ccc(CO[C@@H]2C(OC(=O)c3ccccc3)[C@H](O[C@@H]3C(COCc4ccccc4)O[C@@H](OCc4ccccc4)C(C)[C@@H]3OCc3ccccc3)OC3COC(c4ccccc4)O[C@H]32)cc1.
What is the InChIKey of [(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?
The InChIKey is LHFFIMRMLQFTFF-ZDEYDNNKSA-N. The full InChI is InChI=1S/C56H58O12/c1-38-48(60-33-40-20-10-4-11-21-40)49(46(36-59-32-39-18-8-3-9-19-39)64-54(38)62-35-41-22-12-5-13-23-41)68-56-52(66-53(57)43-24-14-6-15-25-43)51(61-34-42-28-30-45(58-2)31-29-42)50-47(65-56)37-63-55(67-50)44-26-16-7-17-27-44/h3-31,38,46-52,54-56H,32-37H2,1-2H3/t38?,46?,47?,48-,49+,50+,51-,52?,54+,55?,56-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 923.07 g/mol, XLogP of 9.41, 19 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 146030921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).