2-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]-1,3-bis(3,4,5-trihydroxyphenyl)propane-1,3-dione

C21H22O14 — CID 141227340

About 2-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]-1,3-bis(3,4,5-trihydroxyphenyl)propane-1,3-dione

2-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]-1,3-bis(3,4,5-trihydroxyphenyl)propane-1,3-dione (PubChem CID 141227340) has the molecular formula C21H22O14 and a molecular weight of 498.39 g/mol. Its IUPAC name is 2-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]-1,3-bis(3,4,5-trihydroxyphenyl)propane-1,3-dione.

Molecular Properties

• Compound Name: 2-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]-1,3-bis(3,4,5-trihydroxyphenyl)propane-1,3-dione
• PubChem CID: 141227340
• Molecular Formula: C21H22O14
• Molecular Weight: 498.39 g/mol
• Exact Mass: 498.10
• IUPAC Name: 2-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]-1,3-bis(3,4,5-trihydroxyphenyl)propane-1,3-dione
• SMILES: O=C(c1cc(O)c(O)c(O)c1)C(OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O)C(=O)c1cc(O)c(O)c(O)c1
• InChI: InChI=1S/C21H22O14/c22-8-1-6(2-9(23)15(8)28)13(26)20(14(27)7-3-10(24)16(29)11(25)4-7)34-5-12-17(30)18(31)19(32)21(33)35-12/h1-4,12,17-25,28-33H,5H2/t12-,17-,18+,19-,21-/m1/s1
• InChIKey: ZPZYVVKBCWAARY-CMWYNCEASA-N
• XLogP: -1.83
• TPSA: 254.90 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	498.39
LogP ≤ 5	-1.83
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]-1,3-bis(3,4,5-trihydroxyphenyl)propane-1,3-dione?

The IUPAC name of 2-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]-1,3-bis(3,4,5-trihydroxyphenyl)propane-1,3-dione (CID 141227340) is 2-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]-1,3-bis(3,4,5-trihydroxyphenyl)propane-1,3-dione.

What is the SMILES notation for 2-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]-1,3-bis(3,4,5-trihydroxyphenyl)propane-1,3-dione?

The canonical SMILES for 2-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]-1,3-bis(3,4,5-trihydroxyphenyl)propane-1,3-dione is O=C(c1cc(O)c(O)c(O)c1)C(OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O)C(=O)c1cc(O)c(O)c(O)c1.

What is the InChIKey of 2-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]-1,3-bis(3,4,5-trihydroxyphenyl)propane-1,3-dione?

The InChIKey is ZPZYVVKBCWAARY-CMWYNCEASA-N. The full InChI is InChI=1S/C21H22O14/c22-8-1-6(2-9(23)15(8)28)13(26)20(14(27)7-3-10(24)16(29)11(25)4-7)34-5-12-17(30)18(31)19(32)21(33)35-12/h1-4,12,17-25,28-33H,5H2/t12-,17-,18+,19-,21-/m1/s1.

What are the key properties of 2-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]-1,3-bis(3,4,5-trihydroxyphenyl)propane-1,3-dione?

2-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]-1,3-bis(3,4,5-trihydroxyphenyl)propane-1,3-dione has a molecular weight of 498.39 g/mol, XLogP of -1.83, 7 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]-1,3-bis(3,4,5-trihydroxyphenyl)propane-1,3-dione is sourced from PubChem (CID 141227340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).