(3S,4S,5S,6R)-2-[[(2R,3S)-2-(3,4-dihydroxyphenyl)-7-hydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C21H24O10 — CID 10137895

About (3S,4S,5S,6R)-2-[[(2R,3S)-2-(3,4-dihydroxyphenyl)-7-hydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

(3S,4S,5S,6R)-2-[[(2R,3S)-2-(3,4-dihydroxyphenyl)-7-hydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 10137895) has the molecular formula C21H24O10 and a molecular weight of 436.41 g/mol. Its IUPAC name is (3S,4S,5S,6R)-2-[[(2R,3S)-2-(3,4-dihydroxyphenyl)-7-hydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (3S,4S,5S,6R)-2-[[(2R,3S)-2-(3,4-dihydroxyphenyl)-7-hydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 10137895
• Molecular Formula: C21H24O10
• Molecular Weight: 436.41 g/mol
• Exact Mass: 436.14
• IUPAC Name: (3S,4S,5S,6R)-2-[[(2R,3S)-2-(3,4-dihydroxyphenyl)-7-hydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: OC[C@H]1OC(O[C@H]2Cc3ccc(O)cc3O[C@@H]2c2ccc(O)c(O)c2)[C@@H](O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C21H24O10/c22-8-16-17(26)18(27)19(28)21(31-16)30-15-6-9-1-3-11(23)7-14(9)29-20(15)10-2-4-12(24)13(25)5-10/h1-5,7,15-28H,6,8H2/t15-,16+,17+,18-,19-,20+,21?/m0/s1
• InChIKey: QFYSIZOIRKKQOW-WTJSVJSYSA-N
• XLogP: -0.34
• TPSA: 169.30 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.41
LogP ≤ 5	-0.34
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

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,4S,5S,6R)-2-[[(2R,3S)-2-(3,4-dihydroxyphenyl)-7-hydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of (3S,4S,5S,6R)-2-[[(2R,3S)-2-(3,4-dihydroxyphenyl)-7-hydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 10137895) is (3S,4S,5S,6R)-2-[[(2R,3S)-2-(3,4-dihydroxyphenyl)-7-hydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for (3S,4S,5S,6R)-2-[[(2R,3S)-2-(3,4-dihydroxyphenyl)-7-hydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for (3S,4S,5S,6R)-2-[[(2R,3S)-2-(3,4-dihydroxyphenyl)-7-hydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is OC[C@H]1OC(O[C@H]2Cc3ccc(O)cc3O[C@@H]2c2ccc(O)c(O)c2)[C@@H](O)[C@@H](O)[C@@H]1O.

What is the InChIKey of (3S,4S,5S,6R)-2-[[(2R,3S)-2-(3,4-dihydroxyphenyl)-7-hydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is QFYSIZOIRKKQOW-WTJSVJSYSA-N. The full InChI is InChI=1S/C21H24O10/c22-8-16-17(26)18(27)19(28)21(31-16)30-15-6-9-1-3-11(23)7-14(9)29-20(15)10-2-4-12(24)13(25)5-10/h1-5,7,15-28H,6,8H2/t15-,16+,17+,18-,19-,20+,21?/m0/s1.

What are the key properties of (3S,4S,5S,6R)-2-[[(2R,3S)-2-(3,4-dihydroxyphenyl)-7-hydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

(3S,4S,5S,6R)-2-[[(2R,3S)-2-(3,4-dihydroxyphenyl)-7-hydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 436.41 g/mol, XLogP of -0.34, 4 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S,5S,6R)-2-[[(2R,3S)-2-(3,4-dihydroxyphenyl)-7-hydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 10137895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).