(2R,3R,4S,5S,6R)-2-[(3S,5S)-1-(3,4-dihydroxyphenyl)-5-hydroxy-7-(4-methoxyphenyl)heptan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

C26H36O10 — CID 57332766

About (2R,3R,4S,5S,6R)-2-[(3S,5S)-1-(3,4-dihydroxyphenyl)-5-hydroxy-7-(4-methoxyphenyl)heptan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

(2R,3R,4S,5S,6R)-2-[(3S,5S)-1-(3,4-dihydroxyphenyl)-5-hydroxy-7-(4-methoxyphenyl)heptan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 57332766) has the molecular formula C26H36O10 and a molecular weight of 508.56 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-2-[(3S,5S)-1-(3,4-dihydroxyphenyl)-5-hydroxy-7-(4-methoxyphenyl)heptan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2R,3R,4S,5S,6R)-2-[(3S,5S)-1-(3,4-dihydroxyphenyl)-5-hydroxy-7-(4-methoxyphenyl)heptan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 57332766
• Molecular Formula: C26H36O10
• Molecular Weight: 508.56 g/mol
• Exact Mass: 508.23
• IUPAC Name: (2R,3R,4S,5S,6R)-2-[(3S,5S)-1-(3,4-dihydroxyphenyl)-5-hydroxy-7-(4-methoxyphenyl)heptan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: COc1ccc(CC[C@H](O)C[C@H](CCc2ccc(O)c(O)c2)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
• InChI: InChI=1S/C26H36O10/c1-34-18-8-3-15(4-9-18)2-7-17(28)13-19(10-5-16-6-11-20(29)21(30)12-16)35-26-25(33)24(32)23(31)22(14-27)36-26/h3-4,6,8-9,11-12,17,19,22-33H,2,5,7,10,13-14H2,1H3/t17-,19-,22+,23+,24-,25+,26+/m0/s1
• InChIKey: IAHHUZJSYCJVQE-MCXHVSNESA-N
• XLogP: 0.61
• TPSA: 169.30 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.56
LogP ≤ 5	0.61
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S,6R)-2-[(3S,5S)-1-(3,4-dihydroxyphenyl)-5-hydroxy-7-(4-methoxyphenyl)heptan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of (2R,3R,4S,5S,6R)-2-[(3S,5S)-1-(3,4-dihydroxyphenyl)-5-hydroxy-7-(4-methoxyphenyl)heptan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 57332766) is (2R,3R,4S,5S,6R)-2-[(3S,5S)-1-(3,4-dihydroxyphenyl)-5-hydroxy-7-(4-methoxyphenyl)heptan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for (2R,3R,4S,5S,6R)-2-[(3S,5S)-1-(3,4-dihydroxyphenyl)-5-hydroxy-7-(4-methoxyphenyl)heptan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for (2R,3R,4S,5S,6R)-2-[(3S,5S)-1-(3,4-dihydroxyphenyl)-5-hydroxy-7-(4-methoxyphenyl)heptan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is COc1ccc(CC[C@H](O)C[C@H](CCc2ccc(O)c(O)c2)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1.

What is the InChIKey of (2R,3R,4S,5S,6R)-2-[(3S,5S)-1-(3,4-dihydroxyphenyl)-5-hydroxy-7-(4-methoxyphenyl)heptan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is IAHHUZJSYCJVQE-MCXHVSNESA-N. The full InChI is InChI=1S/C26H36O10/c1-34-18-8-3-15(4-9-18)2-7-17(28)13-19(10-5-16-6-11-20(29)21(30)12-16)35-26-25(33)24(32)23(31)22(14-27)36-26/h3-4,6,8-9,11-12,17,19,22-33H,2,5,7,10,13-14H2,1H3/t17-,19-,22+,23+,24-,25+,26+/m0/s1.

What are the key properties of (2R,3R,4S,5S,6R)-2-[(3S,5S)-1-(3,4-dihydroxyphenyl)-5-hydroxy-7-(4-methoxyphenyl)heptan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

(2R,3R,4S,5S,6R)-2-[(3S,5S)-1-(3,4-dihydroxyphenyl)-5-hydroxy-7-(4-methoxyphenyl)heptan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 508.56 g/mol, XLogP of 0.61, 12 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S,5S,6R)-2-[(3S,5S)-1-(3,4-dihydroxyphenyl)-5-hydroxy-7-(4-methoxyphenyl)heptan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 57332766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).