(2S,3S,4R,5R,6S)-2-[(2S,3R,4S,5S,6S)-2-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2H-chromen-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol

C27H32O15 — CID 163138500

About (2S,3S,4R,5R,6S)-2-[(2S,3R,4S,5S,6S)-2-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2H-chromen-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol

(2S,3S,4R,5R,6S)-2-[(2S,3R,4S,5S,6S)-2-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2H-chromen-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol (PubChem CID 163138500) has the molecular formula C27H32O15 and a molecular weight of 596.54 g/mol. Its IUPAC name is (2S,3S,4R,5R,6S)-2-[(2S,3R,4S,5S,6S)-2-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2H-chromen-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,3S,4R,5R,6S)-2-[(2S,3R,4S,5S,6S)-2-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2H-chromen-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• PubChem CID: 163138500
• Molecular Formula: C27H32O15
• Molecular Weight: 596.54 g/mol
• Exact Mass: 596.17
• IUPAC Name: (2S,3S,4R,5R,6S)-2-[(2S,3R,4S,5S,6S)-2-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2H-chromen-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• SMILES: C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=Cc4c(O)cc(O)cc4OC3c3ccc(O)c(O)c3)O[C@@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C27H32O15/c1-9-19(33)21(35)23(37)26(38-9)42-25-22(36)20(34)18(8-28)41-27(25)40-17-7-12-14(31)5-11(29)6-16(12)39-24(17)10-2-3-13(30)15(32)4-10/h2-7,9,18-37H,8H2,1H3/t9-,18-,19-,20+,21+,22-,23-,24?,25+,26-,27+/m0/s1
• InChIKey: IWSDAPWZFJZYLH-LKZXMLLISA-N
• XLogP: -1.35
• TPSA: 248.45 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 15
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	596.54
LogP ≤ 5	-1.35
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	15

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 (2S,3S,4R,5R,6S)-2-[(2S,3R,4S,5S,6S)-2-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2H-chromen-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol?

The IUPAC name of (2S,3S,4R,5R,6S)-2-[(2S,3R,4S,5S,6S)-2-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2H-chromen-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol (CID 163138500) is (2S,3S,4R,5R,6S)-2-[(2S,3R,4S,5S,6S)-2-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2H-chromen-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol.

What is the SMILES notation for (2S,3S,4R,5R,6S)-2-[(2S,3R,4S,5S,6S)-2-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2H-chromen-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol?

The canonical SMILES for (2S,3S,4R,5R,6S)-2-[(2S,3R,4S,5S,6S)-2-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2H-chromen-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol is C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=Cc4c(O)cc(O)cc4OC3c3ccc(O)c(O)c3)O[C@@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@H]1O.

What is the InChIKey of (2S,3S,4R,5R,6S)-2-[(2S,3R,4S,5S,6S)-2-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2H-chromen-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol?

The InChIKey is IWSDAPWZFJZYLH-LKZXMLLISA-N. The full InChI is InChI=1S/C27H32O15/c1-9-19(33)21(35)23(37)26(38-9)42-25-22(36)20(34)18(8-28)41-27(25)40-17-7-12-14(31)5-11(29)6-16(12)39-24(17)10-2-3-13(30)15(32)4-10/h2-7,9,18-37H,8H2,1H3/t9-,18-,19-,20+,21+,22-,23-,24?,25+,26-,27+/m0/s1.

What are the key properties of (2S,3S,4R,5R,6S)-2-[(2S,3R,4S,5S,6S)-2-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2H-chromen-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol?

(2S,3S,4R,5R,6S)-2-[(2S,3R,4S,5S,6S)-2-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2H-chromen-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol has a molecular weight of 596.54 g/mol, XLogP of -1.35, 6 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4R,5R,6S)-2-[(2S,3R,4S,5S,6S)-2-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2H-chromen-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol is sourced from PubChem (CID 163138500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).