(2R,3S,4S)-4-benzylsulfanyl-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol

C22H20O7S — CID 93477121

About (2R,3S,4S)-4-benzylsulfanyl-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol

(2R,3S,4S)-4-benzylsulfanyl-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol (PubChem CID 93477121) has the molecular formula C22H20O7S and a molecular weight of 428.46 g/mol. Its IUPAC name is (2R,3S,4S)-4-benzylsulfanyl-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol.

Molecular Properties

• Compound Name: (2R,3S,4S)-4-benzylsulfanyl-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
• PubChem CID: 93477121
• Molecular Formula: C22H20O7S
• Molecular Weight: 428.46 g/mol
• Exact Mass: 428.09
• IUPAC Name: (2R,3S,4S)-4-benzylsulfanyl-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
• SMILES: Oc1cc(O)c2c(c1)O[C@H](c1cc(O)c(O)c(O)c1)[C@H](O)[C@H]2SCc1ccccc1
• InChI: InChI=1S/C22H20O7S/c23-13-8-14(24)18-17(9-13)29-21(12-6-15(25)19(27)16(26)7-12)20(28)22(18)30-10-11-4-2-1-3-5-11/h1-9,20-28H,10H2/t20-,21+,22-/m0/s1
• InChIKey: XCHZDDFXJYXEFZ-BDTNDASRSA-N
• XLogP: 3.68
• TPSA: 130.61 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.46
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

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 (2R,3S,4S)-4-benzylsulfanyl-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol?

The IUPAC name of (2R,3S,4S)-4-benzylsulfanyl-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol (CID 93477121) is (2R,3S,4S)-4-benzylsulfanyl-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol.

What is the SMILES notation for (2R,3S,4S)-4-benzylsulfanyl-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol?

The canonical SMILES for (2R,3S,4S)-4-benzylsulfanyl-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol is Oc1cc(O)c2c(c1)O[C@H](c1cc(O)c(O)c(O)c1)[C@H](O)[C@H]2SCc1ccccc1.

What is the InChIKey of (2R,3S,4S)-4-benzylsulfanyl-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol?

The InChIKey is XCHZDDFXJYXEFZ-BDTNDASRSA-N. The full InChI is InChI=1S/C22H20O7S/c23-13-8-14(24)18-17(9-13)29-21(12-6-15(25)19(27)16(26)7-12)20(28)22(18)30-10-11-4-2-1-3-5-11/h1-9,20-28H,10H2/t20-,21+,22-/m0/s1.

What are the key properties of (2R,3S,4S)-4-benzylsulfanyl-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol?

(2R,3S,4S)-4-benzylsulfanyl-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol has a molecular weight of 428.46 g/mol, XLogP of 3.68, 4 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4S)-4-benzylsulfanyl-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol is sourced from PubChem (CID 93477121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).