(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(3,8,9-trihydroxy-7-oxo-5,6-dihydrobenzo[c]xanthen-10-yl)oxy]oxane-2-carboxylic acid

C23H20O12 — CID 162911075

About (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(3,8,9-trihydroxy-7-oxo-5,6-dihydrobenzo[c]xanthen-10-yl)oxy]oxane-2-carboxylic acid

(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(3,8,9-trihydroxy-7-oxo-5,6-dihydrobenzo[c]xanthen-10-yl)oxy]oxane-2-carboxylic acid (PubChem CID 162911075) has the molecular formula C23H20O12 and a molecular weight of 488.40 g/mol. Its IUPAC name is (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(3,8,9-trihydroxy-7-oxo-5,6-dihydrobenzo[c]xanthen-10-yl)oxy]oxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(3,8,9-trihydroxy-7-oxo-5,6-dihydrobenzo[c]xanthen-10-yl)oxy]oxane-2-carboxylic acid
• PubChem CID: 162911075
• Molecular Formula: C23H20O12
• Molecular Weight: 488.40 g/mol
• Exact Mass: 488.10
• IUPAC Name: (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(3,8,9-trihydroxy-7-oxo-5,6-dihydrobenzo[c]xanthen-10-yl)oxy]oxane-2-carboxylic acid
• SMILES: O=C(O)[C@H]1O[C@H](Oc2cc3oc4c(c(=O)c3c(O)c2O)CCc2cc(O)ccc2-4)[C@H](O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C23H20O12/c24-8-2-4-9-7(5-8)1-3-10-14(25)13-11(33-20(9)10)6-12(15(26)16(13)27)34-23-19(30)17(28)18(29)21(35-23)22(31)32/h2,4-6,17-19,21,23-24,26-30H,1,3H2,(H,31,32)/t17-,18-,19+,21-,23-/m0/s1
• InChIKey: OKBNJYSQGAJVTK-XGKROOQSSA-N
• XLogP: -0.05
• TPSA: 207.35 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	488.40
LogP ≤ 5	-0.05
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

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 (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(3,8,9-trihydroxy-7-oxo-5,6-dihydrobenzo[c]xanthen-10-yl)oxy]oxane-2-carboxylic acid?

The IUPAC name of (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(3,8,9-trihydroxy-7-oxo-5,6-dihydrobenzo[c]xanthen-10-yl)oxy]oxane-2-carboxylic acid (CID 162911075) is (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(3,8,9-trihydroxy-7-oxo-5,6-dihydrobenzo[c]xanthen-10-yl)oxy]oxane-2-carboxylic acid.

What is the SMILES notation for (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(3,8,9-trihydroxy-7-oxo-5,6-dihydrobenzo[c]xanthen-10-yl)oxy]oxane-2-carboxylic acid?

The canonical SMILES for (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(3,8,9-trihydroxy-7-oxo-5,6-dihydrobenzo[c]xanthen-10-yl)oxy]oxane-2-carboxylic acid is O=C(O)[C@H]1O[C@H](Oc2cc3oc4c(c(=O)c3c(O)c2O)CCc2cc(O)ccc2-4)[C@H](O)[C@@H](O)[C@@H]1O.

What is the InChIKey of (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(3,8,9-trihydroxy-7-oxo-5,6-dihydrobenzo[c]xanthen-10-yl)oxy]oxane-2-carboxylic acid?

The InChIKey is OKBNJYSQGAJVTK-XGKROOQSSA-N. The full InChI is InChI=1S/C23H20O12/c24-8-2-4-9-7(5-8)1-3-10-14(25)13-11(33-20(9)10)6-12(15(26)16(13)27)34-23-19(30)17(28)18(29)21(35-23)22(31)32/h2,4-6,17-19,21,23-24,26-30H,1,3H2,(H,31,32)/t17-,18-,19+,21-,23-/m0/s1.

What are the key properties of (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(3,8,9-trihydroxy-7-oxo-5,6-dihydrobenzo[c]xanthen-10-yl)oxy]oxane-2-carboxylic acid?

(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(3,8,9-trihydroxy-7-oxo-5,6-dihydrobenzo[c]xanthen-10-yl)oxy]oxane-2-carboxylic acid has a molecular weight of 488.40 g/mol, XLogP of -0.05, 3 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(3,8,9-trihydroxy-7-oxo-5,6-dihydrobenzo[c]xanthen-10-yl)oxy]oxane-2-carboxylic acid is sourced from PubChem (CID 162911075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).