(3S)-5-[[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-6-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid

C27H28O16 — CID 163057190

About (3S)-5-[[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-6-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid

(3S)-5-[[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-6-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid (PubChem CID 163057190) has the molecular formula C27H28O16 and a molecular weight of 608.51 g/mol. Its IUPAC name is (3S)-5-[[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-6-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (3S)-5-[[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-6-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid
• PubChem CID: 163057190
• Molecular Formula: C27H28O16
• Molecular Weight: 608.51 g/mol
• Exact Mass: 608.14
• IUPAC Name: (3S)-5-[[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-6-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid
• SMILES: C[C@](O)(CC(=O)O)CC(=O)OC[C@H]1O[C@@H](Oc2c(O)cc3oc(-c4ccc(O)c(O)c4)cc(=O)c3c2O)[C@H](O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C27H28O16/c1-27(39,7-18(32)33)8-19(34)40-9-17-21(35)23(37)24(38)26(42-17)43-25-14(31)6-16-20(22(25)36)13(30)5-15(41-16)10-2-3-11(28)12(29)4-10/h2-6,17,21,23-24,26,28-29,31,35-39H,7-9H2,1H3,(H,32,33)/t17-,21-,23+,24-,26+,27+/m1/s1
• InChIKey: ICBISZYMHJJQMJ-FFGUODSYSA-N
• XLogP: -0.37
• TPSA: 274.11 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	608.51
LogP ≤ 5	-0.37
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-5-[[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-6-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid?

The IUPAC name of (3S)-5-[[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-6-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid (CID 163057190) is (3S)-5-[[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-6-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid.

What is the SMILES notation for (3S)-5-[[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-6-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid?

The canonical SMILES for (3S)-5-[[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-6-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid is C[C@](O)(CC(=O)O)CC(=O)OC[C@H]1O[C@@H](Oc2c(O)cc3oc(-c4ccc(O)c(O)c4)cc(=O)c3c2O)[C@H](O)[C@@H](O)[C@@H]1O.

What is the InChIKey of (3S)-5-[[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-6-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid?

The InChIKey is ICBISZYMHJJQMJ-FFGUODSYSA-N. The full InChI is InChI=1S/C27H28O16/c1-27(39,7-18(32)33)8-19(34)40-9-17-21(35)23(37)24(38)26(42-17)43-25-14(31)6-16-20(22(25)36)13(30)5-15(41-16)10-2-3-11(28)12(29)4-10/h2-6,17,21,23-24,26,28-29,31,35-39H,7-9H2,1H3,(H,32,33)/t17-,21-,23+,24-,26+,27+/m1/s1.

What are the key properties of (3S)-5-[[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-6-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid?

(3S)-5-[[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-6-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid has a molecular weight of 608.51 g/mol, XLogP of -0.37, 9 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-5-[[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-6-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid is sourced from PubChem (CID 163057190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).