(2S,3R,4S,5S,6R)-2-[4-[(1S,2R)-2-[4-[(2S,3S,4S,5R)-3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]-2,6-dimethoxyphenoxy]-1-hydroxypropyl]-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C40H54O16 — CID 101023251

About (2S,3R,4S,5S,6R)-2-[4-[(1S,2R)-2-[4-[(2S,3S,4S,5R)-3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]-2,6-dimethoxyphenoxy]-1-hydroxypropyl]-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4S,5S,6R)-2-[4-[(1S,2R)-2-[4-[(2S,3S,4S,5R)-3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]-2,6-dimethoxyphenoxy]-1-hydroxypropyl]-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 101023251) has the molecular formula C40H54O16 and a molecular weight of 790.86 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-2-[4-[(1S,2R)-2-[4-[(2S,3S,4S,5R)-3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]-2,6-dimethoxyphenoxy]-1-hydroxypropyl]-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,3R,4S,5S,6R)-2-[4-[(1S,2R)-2-[4-[(2S,3S,4S,5R)-3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]-2,6-dimethoxyphenoxy]-1-hydroxypropyl]-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 101023251
• Molecular Formula: C40H54O16
• Molecular Weight: 790.86 g/mol
• Exact Mass: 790.34
• IUPAC Name: (2S,3R,4S,5S,6R)-2-[4-[(1S,2R)-2-[4-[(2S,3S,4S,5R)-3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]-2,6-dimethoxyphenoxy]-1-hydroxypropyl]-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: COc1cc([C@@H]2O[C@H](c3cc(OC)c(O[C@H](C)[C@@H](O)c4cc(OC)c(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)c(OC)c4)c(OC)c3)[C@@H](C)[C@@H]2C)cc(OC)c1OC
• InChI: InChI=1S/C40H54O16/c1-18-19(2)36(55-35(18)22-13-24(46-4)37(52-10)25(14-22)47-5)23-15-28(50-8)38(29(16-23)51-9)53-20(3)31(42)21-11-26(48-6)39(27(12-21)49-7)56-40-34(45)33(44)32(43)30(17-41)54-40/h11-16,18-20,30-36,40-45H,17H2,1-10H3/t18-,19-,20+,30+,31+,32+,33-,34+,35+,36-,40-/m0/s1
• InChIKey: DDICDHYKVDPJPJ-RTOOXHLASA-N
• XLogP: 3.51
• TPSA: 202.68 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	790.86
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6R)-2-[4-[(1S,2R)-2-[4-[(2S,3S,4S,5R)-3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]-2,6-dimethoxyphenoxy]-1-hydroxypropyl]-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of (2S,3R,4S,5S,6R)-2-[4-[(1S,2R)-2-[4-[(2S,3S,4S,5R)-3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]-2,6-dimethoxyphenoxy]-1-hydroxypropyl]-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 101023251) is (2S,3R,4S,5S,6R)-2-[4-[(1S,2R)-2-[4-[(2S,3S,4S,5R)-3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]-2,6-dimethoxyphenoxy]-1-hydroxypropyl]-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for (2S,3R,4S,5S,6R)-2-[4-[(1S,2R)-2-[4-[(2S,3S,4S,5R)-3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]-2,6-dimethoxyphenoxy]-1-hydroxypropyl]-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for (2S,3R,4S,5S,6R)-2-[4-[(1S,2R)-2-[4-[(2S,3S,4S,5R)-3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]-2,6-dimethoxyphenoxy]-1-hydroxypropyl]-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is COc1cc([C@@H]2O[C@H](c3cc(OC)c(O[C@H](C)[C@@H](O)c4cc(OC)c(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)c(OC)c4)c(OC)c3)[C@@H](C)[C@@H]2C)cc(OC)c1OC.

What is the InChIKey of (2S,3R,4S,5S,6R)-2-[4-[(1S,2R)-2-[4-[(2S,3S,4S,5R)-3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]-2,6-dimethoxyphenoxy]-1-hydroxypropyl]-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is DDICDHYKVDPJPJ-RTOOXHLASA-N. The full InChI is InChI=1S/C40H54O16/c1-18-19(2)36(55-35(18)22-13-24(46-4)37(52-10)25(14-22)47-5)23-15-28(50-8)38(29(16-23)51-9)53-20(3)31(42)21-11-26(48-6)39(27(12-21)49-7)56-40-34(45)33(44)32(43)30(17-41)54-40/h11-16,18-20,30-36,40-45H,17H2,1-10H3/t18-,19-,20+,30+,31+,32+,33-,34+,35+,36-,40-/m0/s1.

What are the key properties of (2S,3R,4S,5S,6R)-2-[4-[(1S,2R)-2-[4-[(2S,3S,4S,5R)-3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]-2,6-dimethoxyphenoxy]-1-hydroxypropyl]-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

(2S,3R,4S,5S,6R)-2-[4-[(1S,2R)-2-[4-[(2S,3S,4S,5R)-3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]-2,6-dimethoxyphenoxy]-1-hydroxypropyl]-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 790.86 g/mol, XLogP of 3.51, 16 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S,5S,6R)-2-[4-[(1S,2R)-2-[4-[(2S,3S,4S,5R)-3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]-2,6-dimethoxyphenoxy]-1-hydroxypropyl]-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 101023251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).