6-[(1S)-1-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-methoxy-3-oxopropyl]-2,3-dimethoxybenzoic acid

C19H20O9 — CID 97423960

About 6-[(1S)-1-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-methoxy-3-oxopropyl]-2,3-dimethoxybenzoic acid

6-[(1S)-1-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-methoxy-3-oxopropyl]-2,3-dimethoxybenzoic acid (PubChem CID 97423960) has the molecular formula C19H20O9 and a molecular weight of 392.36 g/mol. Its IUPAC name is 6-[(1S)-1-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-methoxy-3-oxopropyl]-2,3-dimethoxybenzoic acid.

Molecular Properties

• Compound Name: 6-[(1S)-1-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-methoxy-3-oxopropyl]-2,3-dimethoxybenzoic acid
• PubChem CID: 97423960
• Molecular Formula: C19H20O9
• Molecular Weight: 392.36 g/mol
• Exact Mass: 392.11
• IUPAC Name: 6-[(1S)-1-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-methoxy-3-oxopropyl]-2,3-dimethoxybenzoic acid
• SMILES: COC(=O)C[C@@H](c1ccc(OC)c(OC)c1C(=O)O)c1oc(C)cc(=O)c1O
• InChI: InChI=1S/C19H20O9/c1-9-7-12(20)16(22)17(28-9)11(8-14(21)26-3)10-5-6-13(25-2)18(27-4)15(10)19(23)24/h5-7,11,22H,8H2,1-4H3,(H,23,24)/t11-/m0/s1
• InChIKey: GVCZLVDMUGQLSU-NSHDSACASA-N
• XLogP: 2.06
• TPSA: 132.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	392.36
LogP ≤ 5	2.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[(1S)-1-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-methoxy-3-oxopropyl]-2,3-dimethoxybenzoic acid?

The IUPAC name of 6-[(1S)-1-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-methoxy-3-oxopropyl]-2,3-dimethoxybenzoic acid (CID 97423960) is 6-[(1S)-1-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-methoxy-3-oxopropyl]-2,3-dimethoxybenzoic acid.

What is the SMILES notation for 6-[(1S)-1-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-methoxy-3-oxopropyl]-2,3-dimethoxybenzoic acid?

The canonical SMILES for 6-[(1S)-1-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-methoxy-3-oxopropyl]-2,3-dimethoxybenzoic acid is COC(=O)C[C@@H](c1ccc(OC)c(OC)c1C(=O)O)c1oc(C)cc(=O)c1O.

What is the InChIKey of 6-[(1S)-1-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-methoxy-3-oxopropyl]-2,3-dimethoxybenzoic acid?

The InChIKey is GVCZLVDMUGQLSU-NSHDSACASA-N. The full InChI is InChI=1S/C19H20O9/c1-9-7-12(20)16(22)17(28-9)11(8-14(21)26-3)10-5-6-13(25-2)18(27-4)15(10)19(23)24/h5-7,11,22H,8H2,1-4H3,(H,23,24)/t11-/m0/s1.

What are the key properties of 6-[(1S)-1-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-methoxy-3-oxopropyl]-2,3-dimethoxybenzoic acid?

6-[(1S)-1-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-methoxy-3-oxopropyl]-2,3-dimethoxybenzoic acid has a molecular weight of 392.36 g/mol, XLogP of 2.06, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(1S)-1-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-methoxy-3-oxopropyl]-2,3-dimethoxybenzoic acid is sourced from PubChem (CID 97423960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).