[3,4,5-trihydroxy-6-[[2-(3-hydroxy-4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]oxan-2-yl]methyl (3S,7R)-7-(hydroxymethyl)-3,11-dimethyldodec-10-enoate

C37H50O12 — CID 25006253

About [3,4,5-trihydroxy-6-[[2-(3-hydroxy-4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]oxan-2-yl]methyl (3S,7R)-7-(hydroxymethyl)-3,11-dimethyldodec-10-enoate

[3,4,5-trihydroxy-6-[[2-(3-hydroxy-4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]oxan-2-yl]methyl (3S,7R)-7-(hydroxymethyl)-3,11-dimethyldodec-10-enoate (PubChem CID 25006253) has the molecular formula C37H50O12 and a molecular weight of 686.80 g/mol. Its IUPAC name is [3,4,5-trihydroxy-6-[[2-(3-hydroxy-4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]oxan-2-yl]methyl (3S,7R)-7-(hydroxymethyl)-3,11-dimethyldodec-10-enoate.

Molecular Properties

• Compound Name: [3,4,5-trihydroxy-6-[[2-(3-hydroxy-4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]oxan-2-yl]methyl (3S,7R)-7-(hydroxymethyl)-3,11-dimethyldodec-10-enoate
• PubChem CID: 25006253
• Molecular Formula: C37H50O12
• Molecular Weight: 686.80 g/mol
• Exact Mass: 686.33
• IUPAC Name: [3,4,5-trihydroxy-6-[[2-(3-hydroxy-4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]oxan-2-yl]methyl (3S,7R)-7-(hydroxymethyl)-3,11-dimethyldodec-10-enoate
• SMILES: COc1ccc(C2CC(=O)c3ccc(OC4OC(COC(=O)C[C@@H](C)CCC[C@@H](CO)CCC=C(C)C)C(O)C(O)C4O)cc3O2)cc1O
• InChI: InChI=1S/C37H50O12/c1-21(2)7-5-9-23(19-38)10-6-8-22(3)15-33(41)46-20-32-34(42)35(43)36(44)37(49-32)47-25-12-13-26-27(39)18-30(48-31(26)17-25)24-11-14-29(45-4)28(40)16-24/h7,11-14,16-17,22-23,30,32,34-38,40,42-44H,5-6,8-10,15,18-20H2,1-4H3/t22-,23-,30?,32?,34?,35?,36?,37?/m0/s1
• InChIKey: LIVFGNPHLYICLP-XXCZHBSASA-N
• XLogP: 4.39
• TPSA: 181.44 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.80
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3,4,5-trihydroxy-6-[[2-(3-hydroxy-4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]oxan-2-yl]methyl (3S,7R)-7-(hydroxymethyl)-3,11-dimethyldodec-10-enoate?

The IUPAC name of [3,4,5-trihydroxy-6-[[2-(3-hydroxy-4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]oxan-2-yl]methyl (3S,7R)-7-(hydroxymethyl)-3,11-dimethyldodec-10-enoate (CID 25006253) is [3,4,5-trihydroxy-6-[[2-(3-hydroxy-4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]oxan-2-yl]methyl (3S,7R)-7-(hydroxymethyl)-3,11-dimethyldodec-10-enoate.

What is the SMILES notation for [3,4,5-trihydroxy-6-[[2-(3-hydroxy-4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]oxan-2-yl]methyl (3S,7R)-7-(hydroxymethyl)-3,11-dimethyldodec-10-enoate?

The canonical SMILES for [3,4,5-trihydroxy-6-[[2-(3-hydroxy-4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]oxan-2-yl]methyl (3S,7R)-7-(hydroxymethyl)-3,11-dimethyldodec-10-enoate is COc1ccc(C2CC(=O)c3ccc(OC4OC(COC(=O)C[C@@H](C)CCC[C@@H](CO)CCC=C(C)C)C(O)C(O)C4O)cc3O2)cc1O.

What is the InChIKey of [3,4,5-trihydroxy-6-[[2-(3-hydroxy-4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]oxan-2-yl]methyl (3S,7R)-7-(hydroxymethyl)-3,11-dimethyldodec-10-enoate?

The InChIKey is LIVFGNPHLYICLP-XXCZHBSASA-N. The full InChI is InChI=1S/C37H50O12/c1-21(2)7-5-9-23(19-38)10-6-8-22(3)15-33(41)46-20-32-34(42)35(43)36(44)37(49-32)47-25-12-13-26-27(39)18-30(48-31(26)17-25)24-11-14-29(45-4)28(40)16-24/h7,11-14,16-17,22-23,30,32,34-38,40,42-44H,5-6,8-10,15,18-20H2,1-4H3/t22-,23-,30?,32?,34?,35?,36?,37?/m0/s1.

What are the key properties of [3,4,5-trihydroxy-6-[[2-(3-hydroxy-4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]oxan-2-yl]methyl (3S,7R)-7-(hydroxymethyl)-3,11-dimethyldodec-10-enoate?

[3,4,5-trihydroxy-6-[[2-(3-hydroxy-4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]oxan-2-yl]methyl (3S,7R)-7-(hydroxymethyl)-3,11-dimethyldodec-10-enoate has a molecular weight of 686.80 g/mol, XLogP of 4.39, 16 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [3,4,5-trihydroxy-6-[[2-(3-hydroxy-4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]oxan-2-yl]methyl (3S,7R)-7-(hydroxymethyl)-3,11-dimethyldodec-10-enoate is sourced from PubChem (CID 25006253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).