[(2R,3R,4S,5S,6S)-2-[[(3S,4S,4aS)-4-ethenyl-8-oxo-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 2,3-dihydroxybenzoate

C23H26O12 — CID 163004453

About [(2R,3R,4S,5S,6S)-2-[[(3S,4S,4aS)-4-ethenyl-8-oxo-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 2,3-dihydroxybenzoate

[(2R,3R,4S,5S,6S)-2-[[(3S,4S,4aS)-4-ethenyl-8-oxo-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 2,3-dihydroxybenzoate (PubChem CID 163004453) has the molecular formula C23H26O12 and a molecular weight of 494.45 g/mol. Its IUPAC name is [(2R,3R,4S,5S,6S)-2-[[(3S,4S,4aS)-4-ethenyl-8-oxo-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 2,3-dihydroxybenzoate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5S,6S)-2-[[(3S,4S,4aS)-4-ethenyl-8-oxo-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 2,3-dihydroxybenzoate
• PubChem CID: 163004453
• Molecular Formula: C23H26O12
• Molecular Weight: 494.45 g/mol
• Exact Mass: 494.14
• IUPAC Name: [(2R,3R,4S,5S,6S)-2-[[(3S,4S,4aS)-4-ethenyl-8-oxo-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 2,3-dihydroxybenzoate
• SMILES: C=C[C@@H]1[C@H](O[C@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]2OC(=O)c2cccc(O)c2O)OC=C2C(=O)OCC[C@H]21
• InChI: InChI=1S/C23H26O12/c1-2-10-11-6-7-31-20(29)13(11)9-32-22(10)35-23-19(18(28)17(27)15(8-24)33-23)34-21(30)12-4-3-5-14(25)16(12)26/h2-5,9-11,15,17-19,22-28H,1,6-8H2/t10-,11-,15-,17+,18-,19+,22-,23+/m0/s1
• InChIKey: XJKQETQKNZJWIM-CCZHLZCMSA-N
• XLogP: -0.32
• TPSA: 181.44 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.45
LogP ≤ 5	-0.32
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S,6S)-2-[[(3S,4S,4aS)-4-ethenyl-8-oxo-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 2,3-dihydroxybenzoate?

The IUPAC name of [(2R,3R,4S,5S,6S)-2-[[(3S,4S,4aS)-4-ethenyl-8-oxo-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 2,3-dihydroxybenzoate (CID 163004453) is [(2R,3R,4S,5S,6S)-2-[[(3S,4S,4aS)-4-ethenyl-8-oxo-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 2,3-dihydroxybenzoate.

What is the SMILES notation for [(2R,3R,4S,5S,6S)-2-[[(3S,4S,4aS)-4-ethenyl-8-oxo-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 2,3-dihydroxybenzoate?

The canonical SMILES for [(2R,3R,4S,5S,6S)-2-[[(3S,4S,4aS)-4-ethenyl-8-oxo-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 2,3-dihydroxybenzoate is C=C[C@@H]1[C@H](O[C@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]2OC(=O)c2cccc(O)c2O)OC=C2C(=O)OCC[C@H]21.

What is the InChIKey of [(2R,3R,4S,5S,6S)-2-[[(3S,4S,4aS)-4-ethenyl-8-oxo-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 2,3-dihydroxybenzoate?

The InChIKey is XJKQETQKNZJWIM-CCZHLZCMSA-N. The full InChI is InChI=1S/C23H26O12/c1-2-10-11-6-7-31-20(29)13(11)9-32-22(10)35-23-19(18(28)17(27)15(8-24)33-23)34-21(30)12-4-3-5-14(25)16(12)26/h2-5,9-11,15,17-19,22-28H,1,6-8H2/t10-,11-,15-,17+,18-,19+,22-,23+/m0/s1.

What are the key properties of [(2R,3R,4S,5S,6S)-2-[[(3S,4S,4aS)-4-ethenyl-8-oxo-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 2,3-dihydroxybenzoate?

[(2R,3R,4S,5S,6S)-2-[[(3S,4S,4aS)-4-ethenyl-8-oxo-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 2,3-dihydroxybenzoate has a molecular weight of 494.45 g/mol, XLogP of -0.32, 6 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5S,6S)-2-[[(3S,4S,4aS)-4-ethenyl-8-oxo-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 2,3-dihydroxybenzoate is sourced from PubChem (CID 163004453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).