(2S,3S,10S)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-(4-hydroxyphenyl)-3,4,9,10-tetrahydro-2H-pyrano[2,3-f]chromen-8-one

C24H20O8 — CID 162905454

About (2S,3S,10S)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-(4-hydroxyphenyl)-3,4,9,10-tetrahydro-2H-pyrano[2,3-f]chromen-8-one

(2S,3S,10S)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-(4-hydroxyphenyl)-3,4,9,10-tetrahydro-2H-pyrano[2,3-f]chromen-8-one (PubChem CID 162905454) has the molecular formula C24H20O8 and a molecular weight of 436.42 g/mol. Its IUPAC name is (2S,3S,10S)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-(4-hydroxyphenyl)-3,4,9,10-tetrahydro-2H-pyrano[2,3-f]chromen-8-one.

Molecular Properties

• Compound Name: (2S,3S,10S)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-(4-hydroxyphenyl)-3,4,9,10-tetrahydro-2H-pyrano[2,3-f]chromen-8-one
• PubChem CID: 162905454
• Molecular Formula: C24H20O8
• Molecular Weight: 436.42 g/mol
• Exact Mass: 436.12
• IUPAC Name: (2S,3S,10S)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-(4-hydroxyphenyl)-3,4,9,10-tetrahydro-2H-pyrano[2,3-f]chromen-8-one
• SMILES: O=C1C[C@@H](c2ccc(O)cc2)c2c(cc(O)c3c2O[C@@H](c2ccc(O)c(O)c2)[C@@H](O)C3)O1
• InChI: InChI=1S/C24H20O8/c25-13-4-1-11(2-5-13)14-9-21(30)31-20-10-17(27)15-8-19(29)23(32-24(15)22(14)20)12-3-6-16(26)18(28)7-12/h1-7,10,14,19,23,25-29H,8-9H2/t14-,19-,23-/m0/s1
• InChIKey: NHAIWTJLRMSZKP-FAHJTYSBSA-N
• XLogP: 2.99
• TPSA: 136.68 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.42
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3S,10S)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-(4-hydroxyphenyl)-3,4,9,10-tetrahydro-2H-pyrano[2,3-f]chromen-8-one?

The IUPAC name of (2S,3S,10S)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-(4-hydroxyphenyl)-3,4,9,10-tetrahydro-2H-pyrano[2,3-f]chromen-8-one (CID 162905454) is (2S,3S,10S)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-(4-hydroxyphenyl)-3,4,9,10-tetrahydro-2H-pyrano[2,3-f]chromen-8-one.

What is the SMILES notation for (2S,3S,10S)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-(4-hydroxyphenyl)-3,4,9,10-tetrahydro-2H-pyrano[2,3-f]chromen-8-one?

The canonical SMILES for (2S,3S,10S)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-(4-hydroxyphenyl)-3,4,9,10-tetrahydro-2H-pyrano[2,3-f]chromen-8-one is O=C1C[C@@H](c2ccc(O)cc2)c2c(cc(O)c3c2O[C@@H](c2ccc(O)c(O)c2)[C@@H](O)C3)O1.

What is the InChIKey of (2S,3S,10S)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-(4-hydroxyphenyl)-3,4,9,10-tetrahydro-2H-pyrano[2,3-f]chromen-8-one?

The InChIKey is NHAIWTJLRMSZKP-FAHJTYSBSA-N. The full InChI is InChI=1S/C24H20O8/c25-13-4-1-11(2-5-13)14-9-21(30)31-20-10-17(27)15-8-19(29)23(32-24(15)22(14)20)12-3-6-16(26)18(28)7-12/h1-7,10,14,19,23,25-29H,8-9H2/t14-,19-,23-/m0/s1.

What are the key properties of (2S,3S,10S)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-(4-hydroxyphenyl)-3,4,9,10-tetrahydro-2H-pyrano[2,3-f]chromen-8-one?

(2S,3S,10S)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-(4-hydroxyphenyl)-3,4,9,10-tetrahydro-2H-pyrano[2,3-f]chromen-8-one has a molecular weight of 436.42 g/mol, XLogP of 2.99, 2 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,10S)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-(4-hydroxyphenyl)-3,4,9,10-tetrahydro-2H-pyrano[2,3-f]chromen-8-one is sourced from PubChem (CID 162905454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).