3-[[6-[[9,10-dimethoxy-1-(1H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid

C33H34N2O13 — CID 162825969

About 3-[[6-[[9,10-dimethoxy-1-(1H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid

3-[[6-[[9,10-dimethoxy-1-(1H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid (PubChem CID 162825969) has the molecular formula C33H34N2O13 and a molecular weight of 666.64 g/mol. Its IUPAC name is 3-[[6-[[9,10-dimethoxy-1-(1H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid.

Molecular Properties

• Compound Name: 3-[[6-[[9,10-dimethoxy-1-(1H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
• PubChem CID: 162825969
• Molecular Formula: C33H34N2O13
• Molecular Weight: 666.64 g/mol
• Exact Mass: 666.21
• IUPAC Name: 3-[[6-[[9,10-dimethoxy-1-(1H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
• SMILES: COc1ccc2c(c1OC)OC1c3c(Cn4cc5cc[nH]c5c4)cc(OC4OC(COC(=O)CC(=O)O)C(O)C(O)C4O)cc3OCC21
• InChI: InChI=1S/C33H34N2O13/c1-42-21-4-3-18-19-13-44-22-8-17(46-33-29(41)28(40)27(39)23(47-33)14-45-25(38)9-24(36)37)7-16(11-35-10-15-5-6-34-20(15)12-35)26(22)30(19)48-31(18)32(21)43-2/h3-8,10,12,19,23,27-30,33-34,39-41H,9,11,13-14H2,1-2H3,(H,36,37)
• InChIKey: DOQDQNXTYAJGKF-UHFFFAOYSA-N
• XLogP: 1.85
• TPSA: 200.39 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.64
LogP ≤ 5	1.85
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[6-[[9,10-dimethoxy-1-(1H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid?

The IUPAC name of 3-[[6-[[9,10-dimethoxy-1-(1H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid (CID 162825969) is 3-[[6-[[9,10-dimethoxy-1-(1H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid.

What is the SMILES notation for 3-[[6-[[9,10-dimethoxy-1-(1H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid?

The canonical SMILES for 3-[[6-[[9,10-dimethoxy-1-(1H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid is COc1ccc2c(c1OC)OC1c3c(Cn4cc5cc[nH]c5c4)cc(OC4OC(COC(=O)CC(=O)O)C(O)C(O)C4O)cc3OCC21.

What is the InChIKey of 3-[[6-[[9,10-dimethoxy-1-(1H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid?

The InChIKey is DOQDQNXTYAJGKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N2O13/c1-42-21-4-3-18-19-13-44-22-8-17(46-33-29(41)28(40)27(39)23(47-33)14-45-25(38)9-24(36)37)7-16(11-35-10-15-5-6-34-20(15)12-35)26(22)30(19)48-31(18)32(21)43-2/h3-8,10,12,19,23,27-30,33-34,39-41H,9,11,13-14H2,1-2H3,(H,36,37).

What are the key properties of 3-[[6-[[9,10-dimethoxy-1-(1H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid?

3-[[6-[[9,10-dimethoxy-1-(1H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid has a molecular weight of 666.64 g/mol, XLogP of 1.85, 10 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[6-[[9,10-dimethoxy-1-(1H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid is sourced from PubChem (CID 162825969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).