methyl (1R)-1-[(1S,2S,6R)-1,2-dihydroxy-3,6-dimethoxy-5-oxocyclohex-3-en-1-yl]-4-hydroxy-7-methoxy-5-methyl-3-oxo-1H-benzo[f][2]benzofuran-6-carboxylate

C24H24O11 — CID 163096871

About methyl (1R)-1-[(1S,2S,6R)-1,2-dihydroxy-3,6-dimethoxy-5-oxocyclohex-3-en-1-yl]-4-hydroxy-7-methoxy-5-methyl-3-oxo-1H-benzo[f][2]benzofuran-6-carboxylate

methyl (1R)-1-[(1S,2S,6R)-1,2-dihydroxy-3,6-dimethoxy-5-oxocyclohex-3-en-1-yl]-4-hydroxy-7-methoxy-5-methyl-3-oxo-1H-benzo[f][2]benzofuran-6-carboxylate (PubChem CID 163096871) has the molecular formula C24H24O11 and a molecular weight of 488.45 g/mol. Its IUPAC name is methyl (1R)-1-[(1S,2S,6R)-1,2-dihydroxy-3,6-dimethoxy-5-oxocyclohex-3-en-1-yl]-4-hydroxy-7-methoxy-5-methyl-3-oxo-1H-benzo[f][2]benzofuran-6-carboxylate.

Molecular Properties

• Compound Name: methyl (1R)-1-[(1S,2S,6R)-1,2-dihydroxy-3,6-dimethoxy-5-oxocyclohex-3-en-1-yl]-4-hydroxy-7-methoxy-5-methyl-3-oxo-1H-benzo[f][2]benzofuran-6-carboxylate
• PubChem CID: 163096871
• Molecular Formula: C24H24O11
• Molecular Weight: 488.45 g/mol
• Exact Mass: 488.13
• IUPAC Name: methyl (1R)-1-[(1S,2S,6R)-1,2-dihydroxy-3,6-dimethoxy-5-oxocyclohex-3-en-1-yl]-4-hydroxy-7-methoxy-5-methyl-3-oxo-1H-benzo[f][2]benzofuran-6-carboxylate
• SMILES: COC(=O)c1c(OC)cc2cc3c(c(O)c2c1C)C(=O)O[C@H]3[C@@]1(O)[C@H](O)C(OC)=CC(=O)[C@@H]1OC
• InChI: InChI=1S/C24H24O11/c1-9-15-10(7-13(31-2)16(9)22(28)34-5)6-11-17(18(15)26)23(29)35-20(11)24(30)19(27)14(32-3)8-12(25)21(24)33-4/h6-8,19-21,26-27,30H,1-5H3/t19-,20-,21+,24+/m1/s1
• InChIKey: SZSCFLOURQLDGJ-YOEKFXIASA-N
• XLogP: 1.08
• TPSA: 158.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.45
LogP ≤ 5	1.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of methyl (1R)-1-[(1S,2S,6R)-1,2-dihydroxy-3,6-dimethoxy-5-oxocyclohex-3-en-1-yl]-4-hydroxy-7-methoxy-5-methyl-3-oxo-1H-benzo[f][2]benzofuran-6-carboxylate?

The IUPAC name of methyl (1R)-1-[(1S,2S,6R)-1,2-dihydroxy-3,6-dimethoxy-5-oxocyclohex-3-en-1-yl]-4-hydroxy-7-methoxy-5-methyl-3-oxo-1H-benzo[f][2]benzofuran-6-carboxylate (CID 163096871) is methyl (1R)-1-[(1S,2S,6R)-1,2-dihydroxy-3,6-dimethoxy-5-oxocyclohex-3-en-1-yl]-4-hydroxy-7-methoxy-5-methyl-3-oxo-1H-benzo[f][2]benzofuran-6-carboxylate.

What is the SMILES notation for methyl (1R)-1-[(1S,2S,6R)-1,2-dihydroxy-3,6-dimethoxy-5-oxocyclohex-3-en-1-yl]-4-hydroxy-7-methoxy-5-methyl-3-oxo-1H-benzo[f][2]benzofuran-6-carboxylate?

The canonical SMILES for methyl (1R)-1-[(1S,2S,6R)-1,2-dihydroxy-3,6-dimethoxy-5-oxocyclohex-3-en-1-yl]-4-hydroxy-7-methoxy-5-methyl-3-oxo-1H-benzo[f][2]benzofuran-6-carboxylate is COC(=O)c1c(OC)cc2cc3c(c(O)c2c1C)C(=O)O[C@H]3[C@@]1(O)[C@H](O)C(OC)=CC(=O)[C@@H]1OC.

What is the InChIKey of methyl (1R)-1-[(1S,2S,6R)-1,2-dihydroxy-3,6-dimethoxy-5-oxocyclohex-3-en-1-yl]-4-hydroxy-7-methoxy-5-methyl-3-oxo-1H-benzo[f][2]benzofuran-6-carboxylate?

The InChIKey is SZSCFLOURQLDGJ-YOEKFXIASA-N. The full InChI is InChI=1S/C24H24O11/c1-9-15-10(7-13(31-2)16(9)22(28)34-5)6-11-17(18(15)26)23(29)35-20(11)24(30)19(27)14(32-3)8-12(25)21(24)33-4/h6-8,19-21,26-27,30H,1-5H3/t19-,20-,21+,24+/m1/s1.

What are the key properties of methyl (1R)-1-[(1S,2S,6R)-1,2-dihydroxy-3,6-dimethoxy-5-oxocyclohex-3-en-1-yl]-4-hydroxy-7-methoxy-5-methyl-3-oxo-1H-benzo[f][2]benzofuran-6-carboxylate?

methyl (1R)-1-[(1S,2S,6R)-1,2-dihydroxy-3,6-dimethoxy-5-oxocyclohex-3-en-1-yl]-4-hydroxy-7-methoxy-5-methyl-3-oxo-1H-benzo[f][2]benzofuran-6-carboxylate has a molecular weight of 488.45 g/mol, XLogP of 1.08, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1R)-1-[(1S,2S,6R)-1,2-dihydroxy-3,6-dimethoxy-5-oxocyclohex-3-en-1-yl]-4-hydroxy-7-methoxy-5-methyl-3-oxo-1H-benzo[f][2]benzofuran-6-carboxylate is sourced from PubChem (CID 163096871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).