(2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[(2,4-dimethoxyphenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C21H32O13 — CID 66960668

About (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[(2,4-dimethoxyphenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

(2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[(2,4-dimethoxyphenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 66960668) has the molecular formula C21H32O13 and a molecular weight of 492.47 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[(2,4-dimethoxyphenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[(2,4-dimethoxyphenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 66960668
• Molecular Formula: C21H32O13
• Molecular Weight: 492.47 g/mol
• Exact Mass: 492.18
• IUPAC Name: (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[(2,4-dimethoxyphenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: COc1ccc(CO[C@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c(OC)c1
• InChI: InChI=1S/C21H32O13/c1-29-10-4-3-9(11(5-10)30-2)7-31-20-19(28)17(26)15(24)13(34-20)8-32-21-18(27)16(25)14(23)12(6-22)33-21/h3-5,12-28H,6-8H2,1-2H3/t12-,13-,14-,15-,16+,17+,18-,19-,20+,21-/m1/s1
• InChIKey: IJSKBWDPEQHAJZ-JPMRKFKVSA-N
• XLogP: -3.16
• TPSA: 196.99 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	492.47
LogP ≤ 5	-3.16
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,4S,5R,6S)-6-[(2,4-dimethoxyphenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[(2,4-dimethoxyphenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 66960668) is (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[(2,4-dimethoxyphenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[(2,4-dimethoxyphenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[(2,4-dimethoxyphenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is COc1ccc(CO[C@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c(OC)c1.

What is the InChIKey of (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[(2,4-dimethoxyphenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is IJSKBWDPEQHAJZ-JPMRKFKVSA-N. The full InChI is InChI=1S/C21H32O13/c1-29-10-4-3-9(11(5-10)30-2)7-31-20-19(28)17(26)15(24)13(34-20)8-32-21-18(27)16(25)14(23)12(6-22)33-21/h3-5,12-28H,6-8H2,1-2H3/t12-,13-,14-,15-,16+,17+,18-,19-,20+,21-/m1/s1.

What are the key properties of (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[(2,4-dimethoxyphenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

(2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[(2,4-dimethoxyphenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 492.47 g/mol, XLogP of -3.16, 9 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,4S,5R,6S)-6-[(2,4-dimethoxyphenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 66960668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).