[(2R,3S,4S)-4-[(2R)-2-amino-3-methoxy-3-oxopropyl]sulfanyl-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate

C26H25NO12S — CID 11953363

About [(2R,3S,4S)-4-[(2R)-2-amino-3-methoxy-3-oxopropyl]sulfanyl-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate

[(2R,3S,4S)-4-[(2R)-2-amino-3-methoxy-3-oxopropyl]sulfanyl-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate (PubChem CID 11953363) has the molecular formula C26H25NO12S and a molecular weight of 575.55 g/mol. Its IUPAC name is [(2R,3S,4S)-4-[(2R)-2-amino-3-methoxy-3-oxopropyl]sulfanyl-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate.

Molecular Properties

• Compound Name: [(2R,3S,4S)-4-[(2R)-2-amino-3-methoxy-3-oxopropyl]sulfanyl-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
• PubChem CID: 11953363
• Molecular Formula: C26H25NO12S
• Molecular Weight: 575.55 g/mol
• Exact Mass: 575.11
• IUPAC Name: [(2R,3S,4S)-4-[(2R)-2-amino-3-methoxy-3-oxopropyl]sulfanyl-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
• SMILES: COC(=O)[C@@H](N)CS[C@H]1c2c(O)cc(O)cc2O[C@H](c2ccc(O)c(O)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1
• InChI: InChI=1S/C26H25NO12S/c1-37-26(36)13(27)9-40-24-20-16(31)7-12(28)8-19(20)38-22(10-2-3-14(29)15(30)4-10)23(24)39-25(35)11-5-17(32)21(34)18(33)6-11/h2-8,13,22-24,28-34H,9,27H2,1H3/t13-,22+,23-,24-/m0/s1
• InChIKey: KSDQUTOKJKZHLF-FUZOOZNDSA-N
• XLogP: 2.26
• TPSA: 229.46 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	575.55
LogP ≤ 5	2.26
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

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-[(2R)-2-amino-3-methoxy-3-oxopropyl]sulfanyl-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate?

The IUPAC name of [(2R,3S,4S)-4-[(2R)-2-amino-3-methoxy-3-oxopropyl]sulfanyl-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate (CID 11953363) is [(2R,3S,4S)-4-[(2R)-2-amino-3-methoxy-3-oxopropyl]sulfanyl-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate.

What is the SMILES notation for [(2R,3S,4S)-4-[(2R)-2-amino-3-methoxy-3-oxopropyl]sulfanyl-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate?

The canonical SMILES for [(2R,3S,4S)-4-[(2R)-2-amino-3-methoxy-3-oxopropyl]sulfanyl-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate is COC(=O)[C@@H](N)CS[C@H]1c2c(O)cc(O)cc2O[C@H](c2ccc(O)c(O)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1.

What is the InChIKey of [(2R,3S,4S)-4-[(2R)-2-amino-3-methoxy-3-oxopropyl]sulfanyl-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate?

The InChIKey is KSDQUTOKJKZHLF-FUZOOZNDSA-N. The full InChI is InChI=1S/C26H25NO12S/c1-37-26(36)13(27)9-40-24-20-16(31)7-12(28)8-19(20)38-22(10-2-3-14(29)15(30)4-10)23(24)39-25(35)11-5-17(32)21(34)18(33)6-11/h2-8,13,22-24,28-34H,9,27H2,1H3/t13-,22+,23-,24-/m0/s1.

What are the key properties of [(2R,3S,4S)-4-[(2R)-2-amino-3-methoxy-3-oxopropyl]sulfanyl-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate?

[(2R,3S,4S)-4-[(2R)-2-amino-3-methoxy-3-oxopropyl]sulfanyl-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate has a molecular weight of 575.55 g/mol, XLogP of 2.26, 7 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S)-4-[(2R)-2-amino-3-methoxy-3-oxopropyl]sulfanyl-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate is sourced from PubChem (CID 11953363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).