(E,2S,9E)-2,9-dihydroxy-2-[(1R,2S)-1-hydroxy-2-methylbutyl]-9-[(6S)-6-methyl-2,4-dioxooxan-3-ylidene]-6-methylidenenon-3-enoic acid

C21H30O8 — CID 165368369

About (E,2S,9E)-2,9-dihydroxy-2-[(1R,2S)-1-hydroxy-2-methylbutyl]-9-[(6S)-6-methyl-2,4-dioxooxan-3-ylidene]-6-methylidenenon-3-enoic acid

(E,2S,9E)-2,9-dihydroxy-2-[(1R,2S)-1-hydroxy-2-methylbutyl]-9-[(6S)-6-methyl-2,4-dioxooxan-3-ylidene]-6-methylidenenon-3-enoic acid (PubChem CID 165368369) has the molecular formula C21H30O8 and a molecular weight of 410.46 g/mol. Its IUPAC name is (E,2S,9E)-2,9-dihydroxy-2-[(1R,2S)-1-hydroxy-2-methylbutyl]-9-[(6S)-6-methyl-2,4-dioxooxan-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-[(6S)-6-methyl-2,4-dioxooxan-3-ylidene]-6-methylidenenon-3-enoic acid
• PubChem CID: 165368369
• Molecular Formula: C21H30O8
• Molecular Weight: 410.46 g/mol
• Exact Mass: 410.19
• IUPAC Name: (E,2S,9E)-2,9-dihydroxy-2-[(1R,2S)-1-hydroxy-2-methylbutyl]-9-[(6S)-6-methyl-2,4-dioxooxan-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/C(=O)C[C@H](C)OC1=O
• 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
• InChIKey: FCJNLGQHVHOTSW-VISGKXHCSA-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	410.46
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-[(6S)-6-methyl-2,4-dioxooxan-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-[(6S)-6-methyl-2,4-dioxooxan-3-ylidene]-6-methylidenenon-3-enoic acid (CID 165368369) is (E,2S,9E)-2,9-dihydroxy-2-[(1R,2S)-1-hydroxy-2-methylbutyl]-9-[(6S)-6-methyl-2,4-dioxooxan-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-[(6S)-6-methyl-2,4-dioxooxan-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-[(6S)-6-methyl-2,4-dioxooxan-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/C(=O)C[C@H](C)OC1=O.

What is the InChIKey of (E,2S,9E)-2,9-dihydroxy-2-[(1R,2S)-1-hydroxy-2-methylbutyl]-9-[(6S)-6-methyl-2,4-dioxooxan-3-ylidene]-6-methylidenenon-3-enoic acid?

The InChIKey is FCJNLGQHVHOTSW-VISGKXHCSA-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.

What are the key properties of (E,2S,9E)-2,9-dihydroxy-2-[(1R,2S)-1-hydroxy-2-methylbutyl]-9-[(6S)-6-methyl-2,4-dioxooxan-3-ylidene]-6-methylidenenon-3-enoic acid?

(E,2S,9E)-2,9-dihydroxy-2-[(1R,2S)-1-hydroxy-2-methylbutyl]-9-[(6S)-6-methyl-2,4-dioxooxan-3-ylidene]-6-methylidenenon-3-enoic acid has a molecular weight of 410.46 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-[(6S)-6-methyl-2,4-dioxooxan-3-ylidene]-6-methylidenenon-3-enoic acid is sourced from PubChem (CID 165368369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).