(2R,3S,4S,5R,6S)-6-[4-[(3R,3aS,6S,6aS)-3-(4-hydroxy-3,5-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2,6-dimethoxyphenoxy]-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)oxane-3,4-diol

C33H44O17 — CID 124506220

About (2R,3S,4S,5R,6S)-6-[4-[(3R,3aS,6S,6aS)-3-(4-hydroxy-3,5-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2,6-dimethoxyphenoxy]-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)oxane-3,4-diol

(2R,3S,4S,5R,6S)-6-[4-[(3R,3aS,6S,6aS)-3-(4-hydroxy-3,5-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2,6-dimethoxyphenoxy]-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)oxane-3,4-diol (PubChem CID 124506220) has the molecular formula C33H44O17 and a molecular weight of 712.70 g/mol. Its IUPAC name is (2R,3S,4S,5R,6S)-6-[4-[(3R,3aS,6S,6aS)-3-(4-hydroxy-3,5-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2,6-dimethoxyphenoxy]-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)oxane-3,4-diol.

Molecular Properties

• Compound Name: (2R,3S,4S,5R,6S)-6-[4-[(3R,3aS,6S,6aS)-3-(4-hydroxy-3,5-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2,6-dimethoxyphenoxy]-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)oxane-3,4-diol
• PubChem CID: 124506220
• Molecular Formula: C33H44O17
• Molecular Weight: 712.70 g/mol
• Exact Mass: 712.26
• IUPAC Name: (2R,3S,4S,5R,6S)-6-[4-[(3R,3aS,6S,6aS)-3-(4-hydroxy-3,5-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2,6-dimethoxyphenoxy]-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)oxane-3,4-diol
• SMILES: COc1cc([C@@H]2OC[C@@H]3[C@H]2CO[C@@H]3c2cc(OC)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@](O)(CO)[C@H]3O)c(OC)c2)cc(OC)c1O
• InChI: InChI=1S/C33H44O17/c1-41-18-5-14(6-19(42-2)23(18)36)26-16-10-46-27(17(16)11-45-26)15-7-20(43-3)28(21(8-15)44-4)49-31-29(25(38)24(37)22(9-34)48-31)50-32-30(39)33(40,12-35)13-47-32/h5-8,16-17,22,24-27,29-32,34-40H,9-13H2,1-4H3/t16-,17-,22-,24-,25+,26+,27-,29-,30+,31+,32+,33-/m1/s1
• InChIKey: BUBVKRMIMSPLND-RSCGCRFKSA-N
• XLogP: -0.85
• TPSA: 233.91 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	712.70
LogP ≤ 5	-0.85
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R,6S)-6-[4-[(3R,3aS,6S,6aS)-3-(4-hydroxy-3,5-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2,6-dimethoxyphenoxy]-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)oxane-3,4-diol?

The IUPAC name of (2R,3S,4S,5R,6S)-6-[4-[(3R,3aS,6S,6aS)-3-(4-hydroxy-3,5-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2,6-dimethoxyphenoxy]-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)oxane-3,4-diol (CID 124506220) is (2R,3S,4S,5R,6S)-6-[4-[(3R,3aS,6S,6aS)-3-(4-hydroxy-3,5-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2,6-dimethoxyphenoxy]-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)oxane-3,4-diol.

What is the SMILES notation for (2R,3S,4S,5R,6S)-6-[4-[(3R,3aS,6S,6aS)-3-(4-hydroxy-3,5-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2,6-dimethoxyphenoxy]-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)oxane-3,4-diol?

The canonical SMILES for (2R,3S,4S,5R,6S)-6-[4-[(3R,3aS,6S,6aS)-3-(4-hydroxy-3,5-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2,6-dimethoxyphenoxy]-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)oxane-3,4-diol is COc1cc([C@@H]2OC[C@@H]3[C@H]2CO[C@@H]3c2cc(OC)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@](O)(CO)[C@H]3O)c(OC)c2)cc(OC)c1O.

What is the InChIKey of (2R,3S,4S,5R,6S)-6-[4-[(3R,3aS,6S,6aS)-3-(4-hydroxy-3,5-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2,6-dimethoxyphenoxy]-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)oxane-3,4-diol?

The InChIKey is BUBVKRMIMSPLND-RSCGCRFKSA-N. The full InChI is InChI=1S/C33H44O17/c1-41-18-5-14(6-19(42-2)23(18)36)26-16-10-46-27(17(16)11-45-26)15-7-20(43-3)28(21(8-15)44-4)49-31-29(25(38)24(37)22(9-34)48-31)50-32-30(39)33(40,12-35)13-47-32/h5-8,16-17,22,24-27,29-32,34-40H,9-13H2,1-4H3/t16-,17-,22-,24-,25+,26+,27-,29-,30+,31+,32+,33-/m1/s1.

What are the key properties of (2R,3S,4S,5R,6S)-6-[4-[(3R,3aS,6S,6aS)-3-(4-hydroxy-3,5-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2,6-dimethoxyphenoxy]-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)oxane-3,4-diol?

(2R,3S,4S,5R,6S)-6-[4-[(3R,3aS,6S,6aS)-3-(4-hydroxy-3,5-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2,6-dimethoxyphenoxy]-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)oxane-3,4-diol has a molecular weight of 712.70 g/mol, XLogP of -0.85, 12 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4S,5R,6S)-6-[4-[(3R,3aS,6S,6aS)-3-(4-hydroxy-3,5-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2,6-dimethoxyphenoxy]-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)oxane-3,4-diol is sourced from PubChem (CID 124506220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).