3-[[(2S)-5-acetyl-4,6-dihydroxy-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-7-yl]methyl]-6-ethyl-4-hydroxy-5-methylpyran-2-one

C22H24O7 — CID 162914974

About 3-[[(2S)-5-acetyl-4,6-dihydroxy-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-7-yl]methyl]-6-ethyl-4-hydroxy-5-methylpyran-2-one

3-[[(2S)-5-acetyl-4,6-dihydroxy-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-7-yl]methyl]-6-ethyl-4-hydroxy-5-methylpyran-2-one (PubChem CID 162914974) has the molecular formula C22H24O7 and a molecular weight of 400.43 g/mol. Its IUPAC name is 3-[[(2S)-5-acetyl-4,6-dihydroxy-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-7-yl]methyl]-6-ethyl-4-hydroxy-5-methylpyran-2-one.

Molecular Properties

• Compound Name: 3-[[(2S)-5-acetyl-4,6-dihydroxy-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-7-yl]methyl]-6-ethyl-4-hydroxy-5-methylpyran-2-one
• PubChem CID: 162914974
• Molecular Formula: C22H24O7
• Molecular Weight: 400.43 g/mol
• Exact Mass: 400.15
• IUPAC Name: 3-[[(2S)-5-acetyl-4,6-dihydroxy-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-7-yl]methyl]-6-ethyl-4-hydroxy-5-methylpyran-2-one
• SMILES: C=C(C)[C@@H]1Cc2c(O)c(C(C)=O)c(O)c(Cc3c(O)c(C)c(CC)oc3=O)c2O1
• InChI: InChI=1S/C22H24O7/c1-6-15-10(4)18(24)14(22(27)29-15)7-12-19(25)17(11(5)23)20(26)13-8-16(9(2)3)28-21(12)13/h16,24-26H,2,6-8H2,1,3-5H3/t16-/m0/s1
• InChIKey: ZWZHMUVNNKKVBT-INIZCTEOSA-N
• XLogP: 3.30
• TPSA: 117.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.43
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-5-acetyl-4,6-dihydroxy-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-7-yl]methyl]-6-ethyl-4-hydroxy-5-methylpyran-2-one?

The IUPAC name of 3-[[(2S)-5-acetyl-4,6-dihydroxy-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-7-yl]methyl]-6-ethyl-4-hydroxy-5-methylpyran-2-one (CID 162914974) is 3-[[(2S)-5-acetyl-4,6-dihydroxy-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-7-yl]methyl]-6-ethyl-4-hydroxy-5-methylpyran-2-one.

What is the SMILES notation for 3-[[(2S)-5-acetyl-4,6-dihydroxy-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-7-yl]methyl]-6-ethyl-4-hydroxy-5-methylpyran-2-one?

The canonical SMILES for 3-[[(2S)-5-acetyl-4,6-dihydroxy-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-7-yl]methyl]-6-ethyl-4-hydroxy-5-methylpyran-2-one is C=C(C)[C@@H]1Cc2c(O)c(C(C)=O)c(O)c(Cc3c(O)c(C)c(CC)oc3=O)c2O1.

What is the InChIKey of 3-[[(2S)-5-acetyl-4,6-dihydroxy-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-7-yl]methyl]-6-ethyl-4-hydroxy-5-methylpyran-2-one?

The InChIKey is ZWZHMUVNNKKVBT-INIZCTEOSA-N. The full InChI is InChI=1S/C22H24O7/c1-6-15-10(4)18(24)14(22(27)29-15)7-12-19(25)17(11(5)23)20(26)13-8-16(9(2)3)28-21(12)13/h16,24-26H,2,6-8H2,1,3-5H3/t16-/m0/s1.

What are the key properties of 3-[[(2S)-5-acetyl-4,6-dihydroxy-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-7-yl]methyl]-6-ethyl-4-hydroxy-5-methylpyran-2-one?

3-[[(2S)-5-acetyl-4,6-dihydroxy-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-7-yl]methyl]-6-ethyl-4-hydroxy-5-methylpyran-2-one has a molecular weight of 400.43 g/mol, XLogP of 3.30, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2S)-5-acetyl-4,6-dihydroxy-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-7-yl]methyl]-6-ethyl-4-hydroxy-5-methylpyran-2-one is sourced from PubChem (CID 162914974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).