(2S,3R,4S,5S,6R)-2-[2-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-1-[4-[(Z)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenoxy]ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C27H36O14 — CID 177475482

About (2S,3R,4S,5S,6R)-2-[2-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-1-[4-[(Z)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenoxy]ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4S,5S,6R)-2-[2-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-1-[4-[(Z)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenoxy]ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 177475482) has the molecular formula C27H36O14 and a molecular weight of 584.57 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-2-[2-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-1-[4-[(Z)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenoxy]ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,3R,4S,5S,6R)-2-[2-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-1-[4-[(Z)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenoxy]ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 177475482
• Molecular Formula: C27H36O14
• Molecular Weight: 584.57 g/mol
• Exact Mass: 584.21
• IUPAC Name: (2S,3R,4S,5S,6R)-2-[2-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-1-[4-[(Z)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenoxy]ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: COc1cc(C(O)C(Oc2c(OC)cc(/C=C\CO)cc2OC)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O
• InChI: InChI=1S/C27H36O14/c1-35-15-10-14(11-16(36-2)21(15)31)20(30)26(41-27-24(34)23(33)22(32)19(12-29)39-27)40-25-17(37-3)8-13(6-5-7-28)9-18(25)38-4/h5-6,8-11,19-20,22-24,26-34H,7,12H2,1-4H3/b6-5-/t19-,20?,22-,23+,24-,26?,27+/m1/s1
• InChIKey: NMEHRICTDYVEQJ-XPMDEHMQSA-N
• XLogP: -0.31
• TPSA: 206.22 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	584.57
LogP ≤ 5	-0.31
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6R)-2-[2-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-1-[4-[(Z)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenoxy]ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of (2S,3R,4S,5S,6R)-2-[2-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-1-[4-[(Z)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenoxy]ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 177475482) is (2S,3R,4S,5S,6R)-2-[2-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-1-[4-[(Z)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenoxy]ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for (2S,3R,4S,5S,6R)-2-[2-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-1-[4-[(Z)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenoxy]ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for (2S,3R,4S,5S,6R)-2-[2-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-1-[4-[(Z)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenoxy]ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is COc1cc(C(O)C(Oc2c(OC)cc(/C=C\CO)cc2OC)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O.

What is the InChIKey of (2S,3R,4S,5S,6R)-2-[2-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-1-[4-[(Z)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenoxy]ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is NMEHRICTDYVEQJ-XPMDEHMQSA-N. The full InChI is InChI=1S/C27H36O14/c1-35-15-10-14(11-16(36-2)21(15)31)20(30)26(41-27-24(34)23(33)22(32)19(12-29)39-27)40-25-17(37-3)8-13(6-5-7-28)9-18(25)38-4/h5-6,8-11,19-20,22-24,26-34H,7,12H2,1-4H3/b6-5-/t19-,20?,22-,23+,24-,26?,27+/m1/s1.

What are the key properties of (2S,3R,4S,5S,6R)-2-[2-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-1-[4-[(Z)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenoxy]ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

(2S,3R,4S,5S,6R)-2-[2-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-1-[4-[(Z)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenoxy]ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 584.57 g/mol, XLogP of -0.31, 13 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S,5S,6R)-2-[2-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-1-[4-[(Z)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenoxy]ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 177475482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).