3,4,5-trihydroxy-6-[[6-hydroxy-9-[(2-hydroxypropylamino)methoxy]-10-methoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl]oxy]oxane-2-carboxylic acid

C26H31NO13 — CID 162835673

About 3,4,5-trihydroxy-6-[[6-hydroxy-9-[(2-hydroxypropylamino)methoxy]-10-methoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl]oxy]oxane-2-carboxylic acid

3,4,5-trihydroxy-6-[[6-hydroxy-9-[(2-hydroxypropylamino)methoxy]-10-methoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl]oxy]oxane-2-carboxylic acid (PubChem CID 162835673) has the molecular formula C26H31NO13 and a molecular weight of 565.53 g/mol. Its IUPAC name is 3,4,5-trihydroxy-6-[[6-hydroxy-9-[(2-hydroxypropylamino)methoxy]-10-methoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl]oxy]oxane-2-carboxylic acid.

Molecular Properties

• Compound Name: 3,4,5-trihydroxy-6-[[6-hydroxy-9-[(2-hydroxypropylamino)methoxy]-10-methoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl]oxy]oxane-2-carboxylic acid
• PubChem CID: 162835673
• Molecular Formula: C26H31NO13
• Molecular Weight: 565.53 g/mol
• Exact Mass: 565.18
• IUPAC Name: 3,4,5-trihydroxy-6-[[6-hydroxy-9-[(2-hydroxypropylamino)methoxy]-10-methoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl]oxy]oxane-2-carboxylic acid
• SMILES: COc1c(OCNCC(C)O)ccc2c1OC1c3ccc(OC4OC(C(=O)O)C(O)C(O)C4O)cc3OC(O)C21
• InChI: InChI=1S/C26H31NO13/c1-10(28)8-27-9-36-14-6-5-13-16-20(39-21(13)22(14)35-2)12-4-3-11(7-15(12)38-25(16)34)37-26-19(31)17(29)18(30)23(40-26)24(32)33/h3-7,10,16-20,23,25-31,34H,8-9H2,1-2H3,(H,32,33)
• InChIKey: XPLKNJXZOTXZDJ-UHFFFAOYSA-N
• XLogP: -0.80
• TPSA: 205.86 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	565.53
LogP ≤ 5	-0.80
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trihydroxy-6-[[6-hydroxy-9-[(2-hydroxypropylamino)methoxy]-10-methoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl]oxy]oxane-2-carboxylic acid?

The IUPAC name of 3,4,5-trihydroxy-6-[[6-hydroxy-9-[(2-hydroxypropylamino)methoxy]-10-methoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl]oxy]oxane-2-carboxylic acid (CID 162835673) is 3,4,5-trihydroxy-6-[[6-hydroxy-9-[(2-hydroxypropylamino)methoxy]-10-methoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl]oxy]oxane-2-carboxylic acid.

What is the SMILES notation for 3,4,5-trihydroxy-6-[[6-hydroxy-9-[(2-hydroxypropylamino)methoxy]-10-methoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl]oxy]oxane-2-carboxylic acid?

The canonical SMILES for 3,4,5-trihydroxy-6-[[6-hydroxy-9-[(2-hydroxypropylamino)methoxy]-10-methoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl]oxy]oxane-2-carboxylic acid is COc1c(OCNCC(C)O)ccc2c1OC1c3ccc(OC4OC(C(=O)O)C(O)C(O)C4O)cc3OC(O)C21.

What is the InChIKey of 3,4,5-trihydroxy-6-[[6-hydroxy-9-[(2-hydroxypropylamino)methoxy]-10-methoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl]oxy]oxane-2-carboxylic acid?

The InChIKey is XPLKNJXZOTXZDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO13/c1-10(28)8-27-9-36-14-6-5-13-16-20(39-21(13)22(14)35-2)12-4-3-11(7-15(12)38-25(16)34)37-26-19(31)17(29)18(30)23(40-26)24(32)33/h3-7,10,16-20,23,25-31,34H,8-9H2,1-2H3,(H,32,33).

What are the key properties of 3,4,5-trihydroxy-6-[[6-hydroxy-9-[(2-hydroxypropylamino)methoxy]-10-methoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl]oxy]oxane-2-carboxylic acid?

3,4,5-trihydroxy-6-[[6-hydroxy-9-[(2-hydroxypropylamino)methoxy]-10-methoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl]oxy]oxane-2-carboxylic acid has a molecular weight of 565.53 g/mol, XLogP of -0.80, 9 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4,5-trihydroxy-6-[[6-hydroxy-9-[(2-hydroxypropylamino)methoxy]-10-methoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl]oxy]oxane-2-carboxylic acid is sourced from PubChem (CID 162835673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).