3-[[5,7-dihydroxy-2,2-dimethyl-4-[(2S)-2-methylbutanoyl]-1a,7b-dihydrooxireno[2,3-c]chromen-6-yl]methyl]-6-ethyl-4-hydroxy-5-methylpyran-2-one

C25H30O8 — CID 118723645

About 3-[[5,7-dihydroxy-2,2-dimethyl-4-[(2S)-2-methylbutanoyl]-1a,7b-dihydrooxireno[2,3-c]chromen-6-yl]methyl]-6-ethyl-4-hydroxy-5-methylpyran-2-one

3-[[5,7-dihydroxy-2,2-dimethyl-4-[(2S)-2-methylbutanoyl]-1a,7b-dihydrooxireno[2,3-c]chromen-6-yl]methyl]-6-ethyl-4-hydroxy-5-methylpyran-2-one (PubChem CID 118723645) has the molecular formula C25H30O8 and a molecular weight of 458.51 g/mol. Its IUPAC name is 3-[[5,7-dihydroxy-2,2-dimethyl-4-[(2S)-2-methylbutanoyl]-1a,7b-dihydrooxireno[2,3-c]chromen-6-yl]methyl]-6-ethyl-4-hydroxy-5-methylpyran-2-one.

Molecular Properties

• Compound Name: 3-[[5,7-dihydroxy-2,2-dimethyl-4-[(2S)-2-methylbutanoyl]-1a,7b-dihydrooxireno[2,3-c]chromen-6-yl]methyl]-6-ethyl-4-hydroxy-5-methylpyran-2-one
• PubChem CID: 118723645
• Molecular Formula: C25H30O8
• Molecular Weight: 458.51 g/mol
• Exact Mass: 458.19
• IUPAC Name: 3-[[5,7-dihydroxy-2,2-dimethyl-4-[(2S)-2-methylbutanoyl]-1a,7b-dihydrooxireno[2,3-c]chromen-6-yl]methyl]-6-ethyl-4-hydroxy-5-methylpyran-2-one
• SMILES: CCc1oc(=O)c(Cc2c(O)c(C(=O)[C@@H](C)CC)c3c(c2O)C2OC2C(C)(C)O3)c(O)c1C
• InChI: InChI=1S/C25H30O8/c1-7-10(3)17(26)15-19(28)12(9-13-18(27)11(4)14(8-2)31-24(13)30)20(29)16-21(15)33-25(5,6)23-22(16)32-23/h10,22-23,27-29H,7-9H2,1-6H3/t10-,22?,23?/m0/s1
• InChIKey: PRKXFLUVNNMIPA-VDDNKOIRSA-N
• XLogP: 4.06
• TPSA: 129.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.51
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[5,7-dihydroxy-2,2-dimethyl-4-[(2S)-2-methylbutanoyl]-1a,7b-dihydrooxireno[2,3-c]chromen-6-yl]methyl]-6-ethyl-4-hydroxy-5-methylpyran-2-one?

The IUPAC name of 3-[[5,7-dihydroxy-2,2-dimethyl-4-[(2S)-2-methylbutanoyl]-1a,7b-dihydrooxireno[2,3-c]chromen-6-yl]methyl]-6-ethyl-4-hydroxy-5-methylpyran-2-one (CID 118723645) is 3-[[5,7-dihydroxy-2,2-dimethyl-4-[(2S)-2-methylbutanoyl]-1a,7b-dihydrooxireno[2,3-c]chromen-6-yl]methyl]-6-ethyl-4-hydroxy-5-methylpyran-2-one.

What is the SMILES notation for 3-[[5,7-dihydroxy-2,2-dimethyl-4-[(2S)-2-methylbutanoyl]-1a,7b-dihydrooxireno[2,3-c]chromen-6-yl]methyl]-6-ethyl-4-hydroxy-5-methylpyran-2-one?

The canonical SMILES for 3-[[5,7-dihydroxy-2,2-dimethyl-4-[(2S)-2-methylbutanoyl]-1a,7b-dihydrooxireno[2,3-c]chromen-6-yl]methyl]-6-ethyl-4-hydroxy-5-methylpyran-2-one is CCc1oc(=O)c(Cc2c(O)c(C(=O)[C@@H](C)CC)c3c(c2O)C2OC2C(C)(C)O3)c(O)c1C.

What is the InChIKey of 3-[[5,7-dihydroxy-2,2-dimethyl-4-[(2S)-2-methylbutanoyl]-1a,7b-dihydrooxireno[2,3-c]chromen-6-yl]methyl]-6-ethyl-4-hydroxy-5-methylpyran-2-one?

The InChIKey is PRKXFLUVNNMIPA-VDDNKOIRSA-N. The full InChI is InChI=1S/C25H30O8/c1-7-10(3)17(26)15-19(28)12(9-13-18(27)11(4)14(8-2)31-24(13)30)20(29)16-21(15)33-25(5,6)23-22(16)32-23/h10,22-23,27-29H,7-9H2,1-6H3/t10-,22?,23?/m0/s1.

What are the key properties of 3-[[5,7-dihydroxy-2,2-dimethyl-4-[(2S)-2-methylbutanoyl]-1a,7b-dihydrooxireno[2,3-c]chromen-6-yl]methyl]-6-ethyl-4-hydroxy-5-methylpyran-2-one?

3-[[5,7-dihydroxy-2,2-dimethyl-4-[(2S)-2-methylbutanoyl]-1a,7b-dihydrooxireno[2,3-c]chromen-6-yl]methyl]-6-ethyl-4-hydroxy-5-methylpyran-2-one has a molecular weight of 458.51 g/mol, XLogP of 4.06, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5,7-dihydroxy-2,2-dimethyl-4-[(2S)-2-methylbutanoyl]-1a,7b-dihydrooxireno[2,3-c]chromen-6-yl]methyl]-6-ethyl-4-hydroxy-5-methylpyran-2-one is sourced from PubChem (CID 118723645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).