(2R,3R,4S,5S,6R)-2-[(2R,3S)-4-hydroxy-2,3-bis[(4-hydroxy-3,5-dimethoxyphenyl)methyl]butoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C28H40O13 — CID 135686664

About (2R,3R,4S,5S,6R)-2-[(2R,3S)-4-hydroxy-2,3-bis[(4-hydroxy-3,5-dimethoxyphenyl)methyl]butoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

(2R,3R,4S,5S,6R)-2-[(2R,3S)-4-hydroxy-2,3-bis[(4-hydroxy-3,5-dimethoxyphenyl)methyl]butoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 135686664) has the molecular formula C28H40O13 and a molecular weight of 584.62 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-2-[(2R,3S)-4-hydroxy-2,3-bis[(4-hydroxy-3,5-dimethoxyphenyl)methyl]butoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2R,3R,4S,5S,6R)-2-[(2R,3S)-4-hydroxy-2,3-bis[(4-hydroxy-3,5-dimethoxyphenyl)methyl]butoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 135686664
• Molecular Formula: C28H40O13
• Molecular Weight: 584.62 g/mol
• Exact Mass: 584.25
• IUPAC Name: (2R,3R,4S,5S,6R)-2-[(2R,3S)-4-hydroxy-2,3-bis[(4-hydroxy-3,5-dimethoxyphenyl)methyl]butoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: COc1cc(C[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](CO)Cc2cc(OC)c(O)c(OC)c2)cc(OC)c1O
• InChI: InChI=1S/C28H40O13/c1-36-18-7-14(8-19(37-2)23(18)31)5-16(11-29)17(6-15-9-20(38-3)24(32)21(10-15)39-4)13-40-28-27(35)26(34)25(33)22(12-30)41-28/h7-10,16-17,22,25-35H,5-6,11-13H2,1-4H3/t16-,17+,22-,25-,26+,27-,28-/m1/s1
• InChIKey: OTSJYDFFIUXMJK-GKIWJPPKSA-N
• XLogP: -0.04
• TPSA: 196.99 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	584.62
LogP ≤ 5	-0.04
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S,6R)-2-[(2R,3S)-4-hydroxy-2,3-bis[(4-hydroxy-3,5-dimethoxyphenyl)methyl]butoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of (2R,3R,4S,5S,6R)-2-[(2R,3S)-4-hydroxy-2,3-bis[(4-hydroxy-3,5-dimethoxyphenyl)methyl]butoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 135686664) is (2R,3R,4S,5S,6R)-2-[(2R,3S)-4-hydroxy-2,3-bis[(4-hydroxy-3,5-dimethoxyphenyl)methyl]butoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for (2R,3R,4S,5S,6R)-2-[(2R,3S)-4-hydroxy-2,3-bis[(4-hydroxy-3,5-dimethoxyphenyl)methyl]butoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for (2R,3R,4S,5S,6R)-2-[(2R,3S)-4-hydroxy-2,3-bis[(4-hydroxy-3,5-dimethoxyphenyl)methyl]butoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is COc1cc(C[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](CO)Cc2cc(OC)c(O)c(OC)c2)cc(OC)c1O.

What is the InChIKey of (2R,3R,4S,5S,6R)-2-[(2R,3S)-4-hydroxy-2,3-bis[(4-hydroxy-3,5-dimethoxyphenyl)methyl]butoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is OTSJYDFFIUXMJK-GKIWJPPKSA-N. The full InChI is InChI=1S/C28H40O13/c1-36-18-7-14(8-19(37-2)23(18)31)5-16(11-29)17(6-15-9-20(38-3)24(32)21(10-15)39-4)13-40-28-27(35)26(34)25(33)22(12-30)41-28/h7-10,16-17,22,25-35H,5-6,11-13H2,1-4H3/t16-,17+,22-,25-,26+,27-,28-/m1/s1.

What are the key properties of (2R,3R,4S,5S,6R)-2-[(2R,3S)-4-hydroxy-2,3-bis[(4-hydroxy-3,5-dimethoxyphenyl)methyl]butoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

(2R,3R,4S,5S,6R)-2-[(2R,3S)-4-hydroxy-2,3-bis[(4-hydroxy-3,5-dimethoxyphenyl)methyl]butoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 584.62 g/mol, XLogP of -0.04, 14 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S,5S,6R)-2-[(2R,3S)-4-hydroxy-2,3-bis[(4-hydroxy-3,5-dimethoxyphenyl)methyl]butoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 135686664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).