3-O-[[(2S,3R,4S,5S,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)chromenylium-3-yl]oxy-3,4-dihydroxy-5-[(2R,3R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methyl] 1-O-methyl propanedioate

C30H33O17+ — CID 163191386

About 3-O-[[(2S,3R,4S,5S,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)chromenylium-3-yl]oxy-3,4-dihydroxy-5-[(2R,3R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methyl] 1-O-methyl propanedioate

3-O-[[(2S,3R,4S,5S,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)chromenylium-3-yl]oxy-3,4-dihydroxy-5-[(2R,3R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methyl] 1-O-methyl propanedioate (PubChem CID 163191386) has the molecular formula C30H33O17+ and a molecular weight of 665.58 g/mol. Its IUPAC name is 3-O-[[(2S,3R,4S,5S,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)chromenylium-3-yl]oxy-3,4-dihydroxy-5-[(2R,3R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methyl] 1-O-methyl propanedioate.

Molecular Properties

• Compound Name: 3-O-[[(2S,3R,4S,5S,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)chromenylium-3-yl]oxy-3,4-dihydroxy-5-[(2R,3R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methyl] 1-O-methyl propanedioate
• PubChem CID: 163191386
• Molecular Formula: C30H33O17+
• Molecular Weight: 665.58 g/mol
• Exact Mass: 665.17
• IUPAC Name: 3-O-[[(2S,3R,4S,5S,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)chromenylium-3-yl]oxy-3,4-dihydroxy-5-[(2R,3R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methyl] 1-O-methyl propanedioate
• SMILES: COC(=O)CC(=O)OC[C@@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(O)cc2)[C@@H](O[C@H]2OC[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C30H32O17/c1-41-21(35)9-22(36)42-11-20-24(38)25(39)28(47-29-26(40)23(37)17(34)10-43-29)30(46-20)45-19-8-15-16(33)6-14(32)7-18(15)44-27(19)12-2-4-13(31)5-3-12/h2-8,17,20,23-26,28-30,34,37-40H,9-11H2,1H3,(H2-,31,32,33)/p+1/t17-,20-,23+,24-,25-,26+,28-,29+,30+/m0/s1
• InChIKey: UESAMCVFZZGZKM-QTSJLWSSSA-O
• XLogP: -0.75
• TPSA: 262.66 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	665.58
LogP ≤ 5	-0.75
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-O-[[(2S,3R,4S,5S,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)chromenylium-3-yl]oxy-3,4-dihydroxy-5-[(2R,3R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methyl] 1-O-methyl propanedioate?

The IUPAC name of 3-O-[[(2S,3R,4S,5S,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)chromenylium-3-yl]oxy-3,4-dihydroxy-5-[(2R,3R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methyl] 1-O-methyl propanedioate (CID 163191386) is 3-O-[[(2S,3R,4S,5S,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)chromenylium-3-yl]oxy-3,4-dihydroxy-5-[(2R,3R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methyl] 1-O-methyl propanedioate.

What is the SMILES notation for 3-O-[[(2S,3R,4S,5S,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)chromenylium-3-yl]oxy-3,4-dihydroxy-5-[(2R,3R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methyl] 1-O-methyl propanedioate?

The canonical SMILES for 3-O-[[(2S,3R,4S,5S,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)chromenylium-3-yl]oxy-3,4-dihydroxy-5-[(2R,3R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methyl] 1-O-methyl propanedioate is COC(=O)CC(=O)OC[C@@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(O)cc2)[C@@H](O[C@H]2OC[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H]1O.

What is the InChIKey of 3-O-[[(2S,3R,4S,5S,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)chromenylium-3-yl]oxy-3,4-dihydroxy-5-[(2R,3R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methyl] 1-O-methyl propanedioate?

The InChIKey is UESAMCVFZZGZKM-QTSJLWSSSA-O. The full InChI is InChI=1S/C30H32O17/c1-41-21(35)9-22(36)42-11-20-24(38)25(39)28(47-29-26(40)23(37)17(34)10-43-29)30(46-20)45-19-8-15-16(33)6-14(32)7-18(15)44-27(19)12-2-4-13(31)5-3-12/h2-8,17,20,23-26,28-30,34,37-40H,9-11H2,1H3,(H2-,31,32,33)/p+1/t17-,20-,23+,24-,25-,26+,28-,29+,30+/m0/s1.

What are the key properties of 3-O-[[(2S,3R,4S,5S,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)chromenylium-3-yl]oxy-3,4-dihydroxy-5-[(2R,3R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methyl] 1-O-methyl propanedioate?

3-O-[[(2S,3R,4S,5S,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)chromenylium-3-yl]oxy-3,4-dihydroxy-5-[(2R,3R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methyl] 1-O-methyl propanedioate has a molecular weight of 665.58 g/mol, XLogP of -0.75, 9 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3-O-[[(2S,3R,4S,5S,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)chromenylium-3-yl]oxy-3,4-dihydroxy-5-[(2R,3R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methyl] 1-O-methyl propanedioate is sourced from PubChem (CID 163191386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).