(E,2S,9E)-2,9-dihydroxy-2-[(1R,2S)-1-hydroxy-2-methylbutyl]-9-[(6R)-6-methyl-2,4-di(18O)oxo(2,4,6-13C3,118O)oxan-3-ylidene]-6-methylidenenon-3-enoic acid

C21H30O8 — CID 54685529

About (E,2S,9E)-2,9-dihydroxy-2-[(1R,2S)-1-hydroxy-2-methylbutyl]-9-[(6R)-6-methyl-2,4-di(18O)oxo(2,4,6-13C3,118O)oxan-3-ylidene]-6-methylidenenon-3-enoic acid

(E,2S,9E)-2,9-dihydroxy-2-[(1R,2S)-1-hydroxy-2-methylbutyl]-9-[(6R)-6-methyl-2,4-di(18O)oxo(2,4,6-13C3,118O)oxan-3-ylidene]-6-methylidenenon-3-enoic acid (PubChem CID 54685529) has the molecular formula C21H30O8 and a molecular weight of 419.44 g/mol. Its IUPAC name is (E,2S,9E)-2,9-dihydroxy-2-[(1R,2S)-1-hydroxy-2-methylbutyl]-9-[(6R)-6-methyl-2,4-di(18O)oxo(2,4,6-13C3,118O)oxan-3-ylidene]-6-methylidenenon-3-enoic acid.

Molecular Properties

• Compound Name: (E,2S,9E)-2,9-dihydroxy-2-[(1R,2S)-1-hydroxy-2-methylbutyl]-9-[(6R)-6-methyl-2,4-di(18O)oxo(2,4,6-13C3,118O)oxan-3-ylidene]-6-methylidenenon-3-enoic acid
• PubChem CID: 54685529
• Molecular Formula: C21H30O8
• Molecular Weight: 419.44 g/mol
• Exact Mass: 419.22
• IUPAC Name: (E,2S,9E)-2,9-dihydroxy-2-[(1R,2S)-1-hydroxy-2-methylbutyl]-9-[(6R)-6-methyl-2,4-di(18O)oxo(2,4,6-13C3,118O)oxan-3-ylidene]-6-methylidenenon-3-enoic acid
• SMILES: C=C(C/C=C/[C@@](O)(C(=O)O)[C@H](O)[C@@H](C)CC)CC/C(O)=C1/[13C](=[18O])C[13C@@H](C)[18O][13C]1=[18O]
• InChI: InChI=1S/C21H30O8/c1-5-13(3)18(24)21(28,20(26)27)10-6-7-12(2)8-9-15(22)17-16(23)11-14(4)29-19(17)25/h6,10,13-14,18,22,24,28H,2,5,7-9,11H2,1,3-4H3,(H,26,27)/b10-6+,17-15+/t13-,14+,18+,21-/m0/s1/i14+1,16+1,19+1,23+2,25+2,29+2
• InChIKey: FCJNLGQHVHOTSW-BUQCASQCSA-N
• XLogP: 2.21
• TPSA: 141.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.44
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E,2S,9E)-2,9-dihydroxy-2-[(1R,2S)-1-hydroxy-2-methylbutyl]-9-[(6R)-6-methyl-2,4-di(18O)oxo(2,4,6-13C3,118O)oxan-3-ylidene]-6-methylidenenon-3-enoic acid?

The IUPAC name of (E,2S,9E)-2,9-dihydroxy-2-[(1R,2S)-1-hydroxy-2-methylbutyl]-9-[(6R)-6-methyl-2,4-di(18O)oxo(2,4,6-13C3,118O)oxan-3-ylidene]-6-methylidenenon-3-enoic acid (CID 54685529) is (E,2S,9E)-2,9-dihydroxy-2-[(1R,2S)-1-hydroxy-2-methylbutyl]-9-[(6R)-6-methyl-2,4-di(18O)oxo(2,4,6-13C3,118O)oxan-3-ylidene]-6-methylidenenon-3-enoic acid.

What is the SMILES notation for (E,2S,9E)-2,9-dihydroxy-2-[(1R,2S)-1-hydroxy-2-methylbutyl]-9-[(6R)-6-methyl-2,4-di(18O)oxo(2,4,6-13C3,118O)oxan-3-ylidene]-6-methylidenenon-3-enoic acid?

The canonical SMILES for (E,2S,9E)-2,9-dihydroxy-2-[(1R,2S)-1-hydroxy-2-methylbutyl]-9-[(6R)-6-methyl-2,4-di(18O)oxo(2,4,6-13C3,118O)oxan-3-ylidene]-6-methylidenenon-3-enoic acid is C=C(C/C=C/[C@@](O)(C(=O)O)[C@H](O)[C@@H](C)CC)CC/C(O)=C1/[13C](=[18O])C[13C@@H](C)[18O][13C]1=[18O].

What is the InChIKey of (E,2S,9E)-2,9-dihydroxy-2-[(1R,2S)-1-hydroxy-2-methylbutyl]-9-[(6R)-6-methyl-2,4-di(18O)oxo(2,4,6-13C3,118O)oxan-3-ylidene]-6-methylidenenon-3-enoic acid?

The InChIKey is FCJNLGQHVHOTSW-BUQCASQCSA-N. The full InChI is InChI=1S/C21H30O8/c1-5-13(3)18(24)21(28,20(26)27)10-6-7-12(2)8-9-15(22)17-16(23)11-14(4)29-19(17)25/h6,10,13-14,18,22,24,28H,2,5,7-9,11H2,1,3-4H3,(H,26,27)/b10-6+,17-15+/t13-,14+,18+,21-/m0/s1/i14+1,16+1,19+1,23+2,25+2,29+2.

What are the key properties of (E,2S,9E)-2,9-dihydroxy-2-[(1R,2S)-1-hydroxy-2-methylbutyl]-9-[(6R)-6-methyl-2,4-di(18O)oxo(2,4,6-13C3,118O)oxan-3-ylidene]-6-methylidenenon-3-enoic acid?

(E,2S,9E)-2,9-dihydroxy-2-[(1R,2S)-1-hydroxy-2-methylbutyl]-9-[(6R)-6-methyl-2,4-di(18O)oxo(2,4,6-13C3,118O)oxan-3-ylidene]-6-methylidenenon-3-enoic acid has a molecular weight of 419.44 g/mol, XLogP of 2.21, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E,2S,9E)-2,9-dihydroxy-2-[(1R,2S)-1-hydroxy-2-methylbutyl]-9-[(6R)-6-methyl-2,4-di(18O)oxo(2,4,6-13C3,118O)oxan-3-ylidene]-6-methylidenenon-3-enoic acid is sourced from PubChem (CID 54685529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).