[(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-4,5-dihydroxy-2-[4-(5,7,8-trihydroxy-4-oxochromen-2-yl)phenoxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate

C31H34O18 — CID 163027205

About [(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-4,5-dihydroxy-2-[4-(5,7,8-trihydroxy-4-oxochromen-2-yl)phenoxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate

[(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-4,5-dihydroxy-2-[4-(5,7,8-trihydroxy-4-oxochromen-2-yl)phenoxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate (PubChem CID 163027205) has the molecular formula C31H34O18 and a molecular weight of 694.59 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-4,5-dihydroxy-2-[4-(5,7,8-trihydroxy-4-oxochromen-2-yl)phenoxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-4,5-dihydroxy-2-[4-(5,7,8-trihydroxy-4-oxochromen-2-yl)phenoxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
• PubChem CID: 163027205
• Molecular Formula: C31H34O18
• Molecular Weight: 694.59 g/mol
• Exact Mass: 694.17
• IUPAC Name: [(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-4,5-dihydroxy-2-[4-(5,7,8-trihydroxy-4-oxochromen-2-yl)phenoxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@@H](O[C@H]2[C@H](Oc3ccc(-c4cc(=O)c5c(O)cc(O)c(O)c5o4)cc3)O[C@H](COC(C)=O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C31H34O18/c1-11(32)43-9-19-23(38)25(40)27(42)30(47-19)49-29-26(41)24(39)20(10-44-12(2)33)48-31(29)45-14-5-3-13(4-6-14)18-8-16(35)21-15(34)7-17(36)22(37)28(21)46-18/h3-8,19-20,23-27,29-31,34,36-42H,9-10H2,1-2H3/t19-,20-,23-,24-,25+,26+,27-,29-,30+,31-/m1/s1
• InChIKey: DWHGXBLHNYSOTM-NHKWBOHFSA-N
• XLogP: -1.28
• TPSA: 281.57 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 18
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	694.59
LogP ≤ 5	-1.28
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-4,5-dihydroxy-2-[4-(5,7,8-trihydroxy-4-oxochromen-2-yl)phenoxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-4,5-dihydroxy-2-[4-(5,7,8-trihydroxy-4-oxochromen-2-yl)phenoxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate (CID 163027205) is [(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-4,5-dihydroxy-2-[4-(5,7,8-trihydroxy-4-oxochromen-2-yl)phenoxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-4,5-dihydroxy-2-[4-(5,7,8-trihydroxy-4-oxochromen-2-yl)phenoxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-4,5-dihydroxy-2-[4-(5,7,8-trihydroxy-4-oxochromen-2-yl)phenoxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](O[C@H]2[C@H](Oc3ccc(-c4cc(=O)c5c(O)cc(O)c(O)c5o4)cc3)O[C@H](COC(C)=O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O.

What is the InChIKey of [(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-4,5-dihydroxy-2-[4-(5,7,8-trihydroxy-4-oxochromen-2-yl)phenoxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate?

The InChIKey is DWHGXBLHNYSOTM-NHKWBOHFSA-N. The full InChI is InChI=1S/C31H34O18/c1-11(32)43-9-19-23(38)25(40)27(42)30(47-19)49-29-26(41)24(39)20(10-44-12(2)33)48-31(29)45-14-5-3-13(4-6-14)18-8-16(35)21-15(34)7-17(36)22(37)28(21)46-18/h3-8,19-20,23-27,29-31,34,36-42H,9-10H2,1-2H3/t19-,20-,23-,24-,25+,26+,27-,29-,30+,31-/m1/s1.

What are the key properties of [(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-4,5-dihydroxy-2-[4-(5,7,8-trihydroxy-4-oxochromen-2-yl)phenoxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate?

[(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-4,5-dihydroxy-2-[4-(5,7,8-trihydroxy-4-oxochromen-2-yl)phenoxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate has a molecular weight of 694.59 g/mol, XLogP of -1.28, 9 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-4,5-dihydroxy-2-[4-(5,7,8-trihydroxy-4-oxochromen-2-yl)phenoxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 163027205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).