[(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate

C29H32O17 — CID 162853163

About [(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate

[(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate (PubChem CID 162853163) has the molecular formula C29H32O17 and a molecular weight of 652.56 g/mol. Its IUPAC name is [(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
• PubChem CID: 162853163
• Molecular Formula: C29H32O17
• Molecular Weight: 652.56 g/mol
• Exact Mass: 652.16
• IUPAC Name: [(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(O[C@H]4O[C@@H](C)[C@H](O)C(O)[C@H]4O)cc(O)c3c2=O)[C@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C29H32O17/c1-9-19(34)22(37)24(39)28(42-9)43-12-6-15(33)18-16(7-12)44-26(11-3-4-13(31)14(32)5-11)27(21(18)36)46-29-25(40)23(38)20(35)17(45-29)8-41-10(2)30/h3-7,9,17,19-20,22-25,28-29,31-35,37-40H,8H2,1-2H3/t9-,17+,19-,20-,22?,23+,24+,25+,28+,29+/m0/s1
• InChIKey: QBFLREGYLMFMCL-HMMSGYKRSA-N
• XLogP: -1.47
• TPSA: 275.50 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 17
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	652.56
LogP ≤ 5	-1.47
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	17

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,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate (CID 162853163) is [(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(O[C@H]4O[C@@H](C)[C@H](O)C(O)[C@H]4O)cc(O)c3c2=O)[C@H](O)[C@H](O)[C@H]1O.

What is the InChIKey of [(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate?

The InChIKey is QBFLREGYLMFMCL-HMMSGYKRSA-N. The full InChI is InChI=1S/C29H32O17/c1-9-19(34)22(37)24(39)28(42-9)43-12-6-15(33)18-16(7-12)44-26(11-3-4-13(31)14(32)5-11)27(21(18)36)46-29-25(40)23(38)20(35)17(45-29)8-41-10(2)30/h3-7,9,17,19-20,22-25,28-29,31-35,37-40H,8H2,1-2H3/t9-,17+,19-,20-,22?,23+,24+,25+,28+,29+/m0/s1.

What are the key properties of [(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate?

[(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate has a molecular weight of 652.56 g/mol, XLogP of -1.47, 7 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 162853163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).