[(1R,2R,3R,4S,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-2,3-dihydroxy-4-(hydroxymethyl)cyclohexyl] 3,5-dihydroxy-4-methoxybenzoate

C30H28O15 — CID 122173259

About [(1R,2R,3R,4S,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-2,3-dihydroxy-4-(hydroxymethyl)cyclohexyl] 3,5-dihydroxy-4-methoxybenzoate

[(1R,2R,3R,4S,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-2,3-dihydroxy-4-(hydroxymethyl)cyclohexyl] 3,5-dihydroxy-4-methoxybenzoate (PubChem CID 122173259) has the molecular formula C30H28O15 and a molecular weight of 628.54 g/mol. Its IUPAC name is [(1R,2R,3R,4S,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-2,3-dihydroxy-4-(hydroxymethyl)cyclohexyl] 3,5-dihydroxy-4-methoxybenzoate.

Molecular Properties

• Compound Name: [(1R,2R,3R,4S,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-2,3-dihydroxy-4-(hydroxymethyl)cyclohexyl] 3,5-dihydroxy-4-methoxybenzoate
• PubChem CID: 122173259
• Molecular Formula: C30H28O15
• Molecular Weight: 628.54 g/mol
• Exact Mass: 628.14
• IUPAC Name: [(1R,2R,3R,4S,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-2,3-dihydroxy-4-(hydroxymethyl)cyclohexyl] 3,5-dihydroxy-4-methoxybenzoate
• SMILES: COc1c(O)cc(C(=O)O[C@@H]2[C@H](O)[C@H](O)[C@H](CO)C[C@@H]2Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)cc1O
• InChI: InChI=1S/C30H28O15/c1-42-27-18(36)5-12(6-19(27)37)30(41)45-28-21(7-13(10-31)23(38)25(28)40)44-29-24(39)22-17(35)8-14(32)9-20(22)43-26(29)11-2-3-15(33)16(34)4-11/h2-6,8-9,13,21,23,25,28,31-38,40H,7,10H2,1H3/t13-,21-,23+,25+,28-/m0/s1
• InChIKey: ICUQMQMFKIFGTO-PLWGXLJMSA-N
• XLogP: 1.41
• TPSA: 257.04 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 15
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	628.54
LogP ≤ 5	1.41
H-Bond Donors ≤ 5	9
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 [(1R,2R,3R,4S,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-2,3-dihydroxy-4-(hydroxymethyl)cyclohexyl] 3,5-dihydroxy-4-methoxybenzoate?

The IUPAC name of [(1R,2R,3R,4S,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-2,3-dihydroxy-4-(hydroxymethyl)cyclohexyl] 3,5-dihydroxy-4-methoxybenzoate (CID 122173259) is [(1R,2R,3R,4S,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-2,3-dihydroxy-4-(hydroxymethyl)cyclohexyl] 3,5-dihydroxy-4-methoxybenzoate.

What is the SMILES notation for [(1R,2R,3R,4S,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-2,3-dihydroxy-4-(hydroxymethyl)cyclohexyl] 3,5-dihydroxy-4-methoxybenzoate?

The canonical SMILES for [(1R,2R,3R,4S,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-2,3-dihydroxy-4-(hydroxymethyl)cyclohexyl] 3,5-dihydroxy-4-methoxybenzoate is COc1c(O)cc(C(=O)O[C@@H]2[C@H](O)[C@H](O)[C@H](CO)C[C@@H]2Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)cc1O.

What is the InChIKey of [(1R,2R,3R,4S,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-2,3-dihydroxy-4-(hydroxymethyl)cyclohexyl] 3,5-dihydroxy-4-methoxybenzoate?

The InChIKey is ICUQMQMFKIFGTO-PLWGXLJMSA-N. The full InChI is InChI=1S/C30H28O15/c1-42-27-18(36)5-12(6-19(27)37)30(41)45-28-21(7-13(10-31)23(38)25(28)40)44-29-24(39)22-17(35)8-14(32)9-20(22)43-26(29)11-2-3-15(33)16(34)4-11/h2-6,8-9,13,21,23,25,28,31-38,40H,7,10H2,1H3/t13-,21-,23+,25+,28-/m0/s1.

What are the key properties of [(1R,2R,3R,4S,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-2,3-dihydroxy-4-(hydroxymethyl)cyclohexyl] 3,5-dihydroxy-4-methoxybenzoate?

[(1R,2R,3R,4S,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-2,3-dihydroxy-4-(hydroxymethyl)cyclohexyl] 3,5-dihydroxy-4-methoxybenzoate has a molecular weight of 628.54 g/mol, XLogP of 1.41, 7 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2R,3R,4S,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-2,3-dihydroxy-4-(hydroxymethyl)cyclohexyl] 3,5-dihydroxy-4-methoxybenzoate is sourced from PubChem (CID 122173259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).