3-[[(2S,3S,4R,5S,6S)-3,4-dihydroxy-4-(hydroxymethyl)-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-5-(6H-pyrrolo[3,4-b]pyrrol-5-yloxy)oxan-2-yl]methoxy]-3-oxopropanoic acid

C31H28N2O13 — CID 163180935

About 3-[[(2S,3S,4R,5S,6S)-3,4-dihydroxy-4-(hydroxymethyl)-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-5-(6H-pyrrolo[3,4-b]pyrrol-5-yloxy)oxan-2-yl]methoxy]-3-oxopropanoic acid

3-[[(2S,3S,4R,5S,6S)-3,4-dihydroxy-4-(hydroxymethyl)-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-5-(6H-pyrrolo[3,4-b]pyrrol-5-yloxy)oxan-2-yl]methoxy]-3-oxopropanoic acid (PubChem CID 163180935) has the molecular formula C31H28N2O13 and a molecular weight of 636.57 g/mol. Its IUPAC name is 3-[[(2S,3S,4R,5S,6S)-3,4-dihydroxy-4-(hydroxymethyl)-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-5-(6H-pyrrolo[3,4-b]pyrrol-5-yloxy)oxan-2-yl]methoxy]-3-oxopropanoic acid.

Molecular Properties

• Compound Name: 3-[[(2S,3S,4R,5S,6S)-3,4-dihydroxy-4-(hydroxymethyl)-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-5-(6H-pyrrolo[3,4-b]pyrrol-5-yloxy)oxan-2-yl]methoxy]-3-oxopropanoic acid
• PubChem CID: 163180935
• Molecular Formula: C31H28N2O13
• Molecular Weight: 636.57 g/mol
• Exact Mass: 636.16
• IUPAC Name: 3-[[(2S,3S,4R,5S,6S)-3,4-dihydroxy-4-(hydroxymethyl)-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-5-(6H-pyrrolo[3,4-b]pyrrol-5-yloxy)oxan-2-yl]methoxy]-3-oxopropanoic acid
• SMILES: O=C(O)CC(=O)OC[C@@H]1O[C@@H](Oc2ccc3c(=O)c(-c4ccc(O)cc4)coc3c2)[C@@H](ON2C=C3C=CN=C3C2)[C@@](O)(CO)[C@H]1O
• InChI: InChI=1S/C31H28N2O13/c34-15-31(41)28(40)24(14-43-26(38)10-25(36)37)45-30(29(31)46-33-11-17-7-8-32-22(17)12-33)44-19-5-6-20-23(9-19)42-13-21(27(20)39)16-1-3-18(35)4-2-16/h1-9,11,13,24,28-30,34-35,40-41H,10,12,14-15H2,(H,36,37)/t24-,28-,29+,30+,31+/m0/s1
• InChIKey: ZBSSGSDZTKXIHQ-NGBOMFCPSA-N
• XLogP: 0.84
• TPSA: 218.02 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.57
LogP ≤ 5	0.84
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S,3S,4R,5S,6S)-3,4-dihydroxy-4-(hydroxymethyl)-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-5-(6H-pyrrolo[3,4-b]pyrrol-5-yloxy)oxan-2-yl]methoxy]-3-oxopropanoic acid?

The IUPAC name of 3-[[(2S,3S,4R,5S,6S)-3,4-dihydroxy-4-(hydroxymethyl)-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-5-(6H-pyrrolo[3,4-b]pyrrol-5-yloxy)oxan-2-yl]methoxy]-3-oxopropanoic acid (CID 163180935) is 3-[[(2S,3S,4R,5S,6S)-3,4-dihydroxy-4-(hydroxymethyl)-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-5-(6H-pyrrolo[3,4-b]pyrrol-5-yloxy)oxan-2-yl]methoxy]-3-oxopropanoic acid.

What is the SMILES notation for 3-[[(2S,3S,4R,5S,6S)-3,4-dihydroxy-4-(hydroxymethyl)-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-5-(6H-pyrrolo[3,4-b]pyrrol-5-yloxy)oxan-2-yl]methoxy]-3-oxopropanoic acid?

The canonical SMILES for 3-[[(2S,3S,4R,5S,6S)-3,4-dihydroxy-4-(hydroxymethyl)-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-5-(6H-pyrrolo[3,4-b]pyrrol-5-yloxy)oxan-2-yl]methoxy]-3-oxopropanoic acid is O=C(O)CC(=O)OC[C@@H]1O[C@@H](Oc2ccc3c(=O)c(-c4ccc(O)cc4)coc3c2)[C@@H](ON2C=C3C=CN=C3C2)[C@@](O)(CO)[C@H]1O.

What is the InChIKey of 3-[[(2S,3S,4R,5S,6S)-3,4-dihydroxy-4-(hydroxymethyl)-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-5-(6H-pyrrolo[3,4-b]pyrrol-5-yloxy)oxan-2-yl]methoxy]-3-oxopropanoic acid?

The InChIKey is ZBSSGSDZTKXIHQ-NGBOMFCPSA-N. The full InChI is InChI=1S/C31H28N2O13/c34-15-31(41)28(40)24(14-43-26(38)10-25(36)37)45-30(29(31)46-33-11-17-7-8-32-22(17)12-33)44-19-5-6-20-23(9-19)42-13-21(27(20)39)16-1-3-18(35)4-2-16/h1-9,11,13,24,28-30,34-35,40-41H,10,12,14-15H2,(H,36,37)/t24-,28-,29+,30+,31+/m0/s1.

What are the key properties of 3-[[(2S,3S,4R,5S,6S)-3,4-dihydroxy-4-(hydroxymethyl)-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-5-(6H-pyrrolo[3,4-b]pyrrol-5-yloxy)oxan-2-yl]methoxy]-3-oxopropanoic acid?

3-[[(2S,3S,4R,5S,6S)-3,4-dihydroxy-4-(hydroxymethyl)-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-5-(6H-pyrrolo[3,4-b]pyrrol-5-yloxy)oxan-2-yl]methoxy]-3-oxopropanoic acid has a molecular weight of 636.57 g/mol, XLogP of 0.84, 10 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2S,3S,4R,5S,6S)-3,4-dihydroxy-4-(hydroxymethyl)-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-5-(6H-pyrrolo[3,4-b]pyrrol-5-yloxy)oxan-2-yl]methoxy]-3-oxopropanoic acid is sourced from PubChem (CID 163180935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).