[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-3,5,6-trihydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-methylbutanoate

C26H28O14 — CID 100982655

About [(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-3,5,6-trihydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-methylbutanoate

[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-3,5,6-trihydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-methylbutanoate (PubChem CID 100982655) has the molecular formula C26H28O14 and a molecular weight of 564.50 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-3,5,6-trihydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-methylbutanoate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-3,5,6-trihydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-methylbutanoate
• PubChem CID: 100982655
• Molecular Formula: C26H28O14
• Molecular Weight: 564.50 g/mol
• Exact Mass: 564.15
• IUPAC Name: [(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-3,5,6-trihydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-methylbutanoate
• SMILES: CC(C)CC(=O)OC[C@H]1O[C@@H](Oc2cc3oc(-c4ccc(O)c(O)c4)c(O)c(=O)c3c(O)c2O)[C@H](O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C26H28O14/c1-9(2)5-16(29)37-8-15-19(31)22(34)24(36)26(40-15)39-14-7-13-17(20(32)18(14)30)21(33)23(35)25(38-13)10-3-4-11(27)12(28)6-10/h3-4,6-7,9,15,19,22,24,26-28,30-32,34-36H,5,8H2,1-2H3/t15-,19-,22+,24-,26-/m1/s1
• InChIKey: JJDVTBGHKGLZLP-HMHWFSEDSA-N
• XLogP: 0.76
• TPSA: 236.81 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	564.50
LogP ≤ 5	0.76
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

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,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-3,5,6-trihydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-methylbutanoate?

The IUPAC name of [(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-3,5,6-trihydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-methylbutanoate (CID 100982655) is [(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-3,5,6-trihydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-methylbutanoate.

What is the SMILES notation for [(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-3,5,6-trihydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-methylbutanoate?

The canonical SMILES for [(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-3,5,6-trihydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-methylbutanoate is CC(C)CC(=O)OC[C@H]1O[C@@H](Oc2cc3oc(-c4ccc(O)c(O)c4)c(O)c(=O)c3c(O)c2O)[C@H](O)[C@@H](O)[C@@H]1O.

What is the InChIKey of [(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-3,5,6-trihydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-methylbutanoate?

The InChIKey is JJDVTBGHKGLZLP-HMHWFSEDSA-N. The full InChI is InChI=1S/C26H28O14/c1-9(2)5-16(29)37-8-15-19(31)22(34)24(36)26(40-15)39-14-7-13-17(20(32)18(14)30)21(33)23(35)25(38-13)10-3-4-11(27)12(28)6-10/h3-4,6-7,9,15,19,22,24,26-28,30-32,34-36H,5,8H2,1-2H3/t15-,19-,22+,24-,26-/m1/s1.

What are the key properties of [(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-3,5,6-trihydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-methylbutanoate?

[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-3,5,6-trihydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-methylbutanoate has a molecular weight of 564.50 g/mol, XLogP of 0.76, 7 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-3,5,6-trihydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-methylbutanoate is sourced from PubChem (CID 100982655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).