3-[[(2S,3S,4R,5S,6S)-4-[(1R)-1,4-dihydroxybutyl]-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]-3-oxopropanoic acid

C28H30O14 — CID 162791531

About 3-[[(2S,3S,4R,5S,6S)-4-[(1R)-1,4-dihydroxybutyl]-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]-3-oxopropanoic acid

3-[[(2S,3S,4R,5S,6S)-4-[(1R)-1,4-dihydroxybutyl]-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]-3-oxopropanoic acid (PubChem CID 162791531) has the molecular formula C28H30O14 and a molecular weight of 590.53 g/mol. Its IUPAC name is 3-[[(2S,3S,4R,5S,6S)-4-[(1R)-1,4-dihydroxybutyl]-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]-3-oxopropanoic acid.

Molecular Properties

• Compound Name: 3-[[(2S,3S,4R,5S,6S)-4-[(1R)-1,4-dihydroxybutyl]-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]-3-oxopropanoic acid
• PubChem CID: 162791531
• Molecular Formula: C28H30O14
• Molecular Weight: 590.53 g/mol
• Exact Mass: 590.16
• IUPAC Name: 3-[[(2S,3S,4R,5S,6S)-4-[(1R)-1,4-dihydroxybutyl]-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-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](O)[C@@](O)([C@H](O)CCCO)[C@H]1O
• InChI: InChI=1S/C28H30O14/c29-9-1-2-21(31)28(38)25(36)20(13-40-23(34)11-22(32)33)42-27(26(28)37)41-16-7-8-17-19(10-16)39-12-18(24(17)35)14-3-5-15(30)6-4-14/h3-8,10,12,20-21,25-27,29-31,36-38H,1-2,9,11,13H2,(H,32,33)/t20-,21+,25-,26+,27+,28+/m0/s1
• InChIKey: DJESVTAQEHPVSZ-DNKGJKAOSA-N
• XLogP: -0.13
• TPSA: 233.65 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	590.53
LogP ≤ 5	-0.13
H-Bond Donors ≤ 5	7
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-[[(2S,3S,4R,5S,6S)-4-[(1R)-1,4-dihydroxybutyl]-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]-3-oxopropanoic acid?

The IUPAC name of 3-[[(2S,3S,4R,5S,6S)-4-[(1R)-1,4-dihydroxybutyl]-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]-3-oxopropanoic acid (CID 162791531) is 3-[[(2S,3S,4R,5S,6S)-4-[(1R)-1,4-dihydroxybutyl]-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]-3-oxopropanoic acid.

What is the SMILES notation for 3-[[(2S,3S,4R,5S,6S)-4-[(1R)-1,4-dihydroxybutyl]-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]-3-oxopropanoic acid?

The canonical SMILES for 3-[[(2S,3S,4R,5S,6S)-4-[(1R)-1,4-dihydroxybutyl]-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-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](O)[C@@](O)([C@H](O)CCCO)[C@H]1O.

What is the InChIKey of 3-[[(2S,3S,4R,5S,6S)-4-[(1R)-1,4-dihydroxybutyl]-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]-3-oxopropanoic acid?

The InChIKey is DJESVTAQEHPVSZ-DNKGJKAOSA-N. The full InChI is InChI=1S/C28H30O14/c29-9-1-2-21(31)28(38)25(36)20(13-40-23(34)11-22(32)33)42-27(26(28)37)41-16-7-8-17-19(10-16)39-12-18(24(17)35)14-3-5-15(30)6-4-14/h3-8,10,12,20-21,25-27,29-31,36-38H,1-2,9,11,13H2,(H,32,33)/t20-,21+,25-,26+,27+,28+/m0/s1.

What are the key properties of 3-[[(2S,3S,4R,5S,6S)-4-[(1R)-1,4-dihydroxybutyl]-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]-3-oxopropanoic acid?

3-[[(2S,3S,4R,5S,6S)-4-[(1R)-1,4-dihydroxybutyl]-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]-3-oxopropanoic acid has a molecular weight of 590.53 g/mol, XLogP of -0.13, 11 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2S,3S,4R,5S,6S)-4-[(1R)-1,4-dihydroxybutyl]-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]-3-oxopropanoic acid is sourced from PubChem (CID 162791531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).