[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-[(2S)-9-hydroxy-7-oxo-2,3-dihydrofuro[3,2-g]chromen-2-yl]propan-2-yloxy]oxan-2-yl]methyl 4-hydroxy-3-methoxybenzoate

C28H30O13 — CID 162864325

About [(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-[(2S)-9-hydroxy-7-oxo-2,3-dihydrofuro[3,2-g]chromen-2-yl]propan-2-yloxy]oxan-2-yl]methyl 4-hydroxy-3-methoxybenzoate

[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-[(2S)-9-hydroxy-7-oxo-2,3-dihydrofuro[3,2-g]chromen-2-yl]propan-2-yloxy]oxan-2-yl]methyl 4-hydroxy-3-methoxybenzoate (PubChem CID 162864325) has the molecular formula C28H30O13 and a molecular weight of 574.54 g/mol. Its IUPAC name is [(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-[(2S)-9-hydroxy-7-oxo-2,3-dihydrofuro[3,2-g]chromen-2-yl]propan-2-yloxy]oxan-2-yl]methyl 4-hydroxy-3-methoxybenzoate.

Molecular Properties

• Compound Name: [(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-[(2S)-9-hydroxy-7-oxo-2,3-dihydrofuro[3,2-g]chromen-2-yl]propan-2-yloxy]oxan-2-yl]methyl 4-hydroxy-3-methoxybenzoate
• PubChem CID: 162864325
• Molecular Formula: C28H30O13
• Molecular Weight: 574.54 g/mol
• Exact Mass: 574.17
• IUPAC Name: [(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-[(2S)-9-hydroxy-7-oxo-2,3-dihydrofuro[3,2-g]chromen-2-yl]propan-2-yloxy]oxan-2-yl]methyl 4-hydroxy-3-methoxybenzoate
• SMILES: COc1cc(C(=O)OC[C@@H]2O[C@@H](OC(C)(C)[C@@H]3Cc4cc5ccc(=O)oc5c(O)c4O3)[C@H](O)[C@@H](O)[C@@H]2O)ccc1O
• InChI: InChI=1S/C28H30O13/c1-28(2,18-10-14-8-12-5-7-19(30)40-24(12)23(34)25(14)39-18)41-27-22(33)21(32)20(31)17(38-27)11-37-26(35)13-4-6-15(29)16(9-13)36-3/h4-9,17-18,20-22,27,29,31-34H,10-11H2,1-3H3/t17-,18-,20+,21-,22+,27-/m0/s1
• InChIKey: BWOIWJCVUMZWKV-CGRGTIFUSA-N
• XLogP: 0.98
• TPSA: 194.58 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.54
LogP ≤ 5	0.98
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cumarine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-[(2S)-9-hydroxy-7-oxo-2,3-dihydrofuro[3,2-g]chromen-2-yl]propan-2-yloxy]oxan-2-yl]methyl 4-hydroxy-3-methoxybenzoate?

The IUPAC name of [(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-[(2S)-9-hydroxy-7-oxo-2,3-dihydrofuro[3,2-g]chromen-2-yl]propan-2-yloxy]oxan-2-yl]methyl 4-hydroxy-3-methoxybenzoate (CID 162864325) is [(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-[(2S)-9-hydroxy-7-oxo-2,3-dihydrofuro[3,2-g]chromen-2-yl]propan-2-yloxy]oxan-2-yl]methyl 4-hydroxy-3-methoxybenzoate.

What is the SMILES notation for [(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-[(2S)-9-hydroxy-7-oxo-2,3-dihydrofuro[3,2-g]chromen-2-yl]propan-2-yloxy]oxan-2-yl]methyl 4-hydroxy-3-methoxybenzoate?

The canonical SMILES for [(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-[(2S)-9-hydroxy-7-oxo-2,3-dihydrofuro[3,2-g]chromen-2-yl]propan-2-yloxy]oxan-2-yl]methyl 4-hydroxy-3-methoxybenzoate is COc1cc(C(=O)OC[C@@H]2O[C@@H](OC(C)(C)[C@@H]3Cc4cc5ccc(=O)oc5c(O)c4O3)[C@H](O)[C@@H](O)[C@@H]2O)ccc1O.

What is the InChIKey of [(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-[(2S)-9-hydroxy-7-oxo-2,3-dihydrofuro[3,2-g]chromen-2-yl]propan-2-yloxy]oxan-2-yl]methyl 4-hydroxy-3-methoxybenzoate?

The InChIKey is BWOIWJCVUMZWKV-CGRGTIFUSA-N. The full InChI is InChI=1S/C28H30O13/c1-28(2,18-10-14-8-12-5-7-19(30)40-24(12)23(34)25(14)39-18)41-27-22(33)21(32)20(31)17(38-27)11-37-26(35)13-4-6-15(29)16(9-13)36-3/h4-9,17-18,20-22,27,29,31-34H,10-11H2,1-3H3/t17-,18-,20+,21-,22+,27-/m0/s1.

What are the key properties of [(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-[(2S)-9-hydroxy-7-oxo-2,3-dihydrofuro[3,2-g]chromen-2-yl]propan-2-yloxy]oxan-2-yl]methyl 4-hydroxy-3-methoxybenzoate?

[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-[(2S)-9-hydroxy-7-oxo-2,3-dihydrofuro[3,2-g]chromen-2-yl]propan-2-yloxy]oxan-2-yl]methyl 4-hydroxy-3-methoxybenzoate has a molecular weight of 574.54 g/mol, XLogP of 0.98, 7 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-[(2S)-9-hydroxy-7-oxo-2,3-dihydrofuro[3,2-g]chromen-2-yl]propan-2-yloxy]oxan-2-yl]methyl 4-hydroxy-3-methoxybenzoate is sourced from PubChem (CID 162864325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).