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

C22H32O8 — CID 165368371

IUPAC(E,2S,9E)-9-[(6R)-6-ethyl-2,4-dioxooxan-3-ylidene]-2,9-dihydroxy-2-[(1R,2S)-1-hydroxy-2-methylbutyl]-6-methylidenenon-3-enoic acid
SMILESC=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](CC)OC1=O
InChIInChI=1S/C22H32O8/c1-5-14(4)19(25)22(29,21(27)28)11-7-8-13(3)9-10-16(23)18-17(24)12-15(6-2)30-20(18)26/h7,11,14-15,19,23,25,29H,3,5-6,8-10,12H2,1-2,4H3,(H,27,28)/b11-7+,18-16+/t14-,15+,19+,22-/m0/s1
InChIKeyIHLHKLNONRQUCF-XJIAMHHTSA-N
MW424.49 g/mol
LogP2.60
Rot. Bonds11

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

(E,2S,9E)-9-[(6R)-6-ethyl-2,4-dioxooxan-3-ylidene]-2,9-dihydroxy-2-[(1R,2S)-1-hydroxy-2-methylbutyl]-6-methylidenenon-3-enoic acid (PubChem CID 165368371) has the molecular formula C22H32O8 and a molecular weight of 424.49 g/mol. Its IUPAC name is (E,2S,9E)-9-[(6R)-6-ethyl-2,4-dioxooxan-3-ylidene]-2,9-dihydroxy-2-[(1R,2S)-1-hydroxy-2-methylbutyl]-6-methylidenenon-3-enoic acid.

Molecular Properties

Compound Name(E,2S,9E)-9-[(6R)-6-ethyl-2,4-dioxooxan-3-ylidene]-2,9-dihydroxy-2-[(1R,2S)-1-hydroxy-2-methylbutyl]-6-methylidenenon-3-enoic acid
PubChem CID165368371
Molecular FormulaC22H32O8
Molecular Weight424.49 g/mol
Exact Mass424.21
IUPAC Name(E,2S,9E)-9-[(6R)-6-ethyl-2,4-dioxooxan-3-ylidene]-2,9-dihydroxy-2-[(1R,2S)-1-hydroxy-2-methylbutyl]-6-methylidenenon-3-enoic acid
SMILESC=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](CC)OC1=O
InChIInChI=1S/C22H32O8/c1-5-14(4)19(25)22(29,21(27)28)11-7-8-13(3)9-10-16(23)18-17(24)12-15(6-2)30-20(18)26/h7,11,14-15,19,23,25,29H,3,5-6,8-10,12H2,1-2,4H3,(H,27,28)/b11-7+,18-16+/t14-,15+,19+,22-/m0/s1
InChIKeyIHLHKLNONRQUCF-XJIAMHHTSA-N
XLogP2.60
TPSA141.36 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.49
LogP ≤ 52.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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'}

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Frequently Asked Questions

What is the IUPAC name of (E,2S,9E)-9-[(6R)-6-ethyl-2,4-dioxooxan-3-ylidene]-2,9-dihydroxy-2-[(1R,2S)-1-hydroxy-2-methylbutyl]-6-methylidenenon-3-enoic acid?
The IUPAC name of (E,2S,9E)-9-[(6R)-6-ethyl-2,4-dioxooxan-3-ylidene]-2,9-dihydroxy-2-[(1R,2S)-1-hydroxy-2-methylbutyl]-6-methylidenenon-3-enoic acid (CID 165368371) is (E,2S,9E)-9-[(6R)-6-ethyl-2,4-dioxooxan-3-ylidene]-2,9-dihydroxy-2-[(1R,2S)-1-hydroxy-2-methylbutyl]-6-methylidenenon-3-enoic acid.
What is the SMILES notation for (E,2S,9E)-9-[(6R)-6-ethyl-2,4-dioxooxan-3-ylidene]-2,9-dihydroxy-2-[(1R,2S)-1-hydroxy-2-methylbutyl]-6-methylidenenon-3-enoic acid?
The canonical SMILES for (E,2S,9E)-9-[(6R)-6-ethyl-2,4-dioxooxan-3-ylidene]-2,9-dihydroxy-2-[(1R,2S)-1-hydroxy-2-methylbutyl]-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](CC)OC1=O.
What is the InChIKey of (E,2S,9E)-9-[(6R)-6-ethyl-2,4-dioxooxan-3-ylidene]-2,9-dihydroxy-2-[(1R,2S)-1-hydroxy-2-methylbutyl]-6-methylidenenon-3-enoic acid?
The InChIKey is IHLHKLNONRQUCF-XJIAMHHTSA-N. The full InChI is InChI=1S/C22H32O8/c1-5-14(4)19(25)22(29,21(27)28)11-7-8-13(3)9-10-16(23)18-17(24)12-15(6-2)30-20(18)26/h7,11,14-15,19,23,25,29H,3,5-6,8-10,12H2,1-2,4H3,(H,27,28)/b11-7+,18-16+/t14-,15+,19+,22-/m0/s1.
What are the key properties of (E,2S,9E)-9-[(6R)-6-ethyl-2,4-dioxooxan-3-ylidene]-2,9-dihydroxy-2-[(1R,2S)-1-hydroxy-2-methylbutyl]-6-methylidenenon-3-enoic acid?
(E,2S,9E)-9-[(6R)-6-ethyl-2,4-dioxooxan-3-ylidene]-2,9-dihydroxy-2-[(1R,2S)-1-hydroxy-2-methylbutyl]-6-methylidenenon-3-enoic acid has a molecular weight of 424.49 g/mol, XLogP of 2.60, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S,9E)-9-[(6R)-6-ethyl-2,4-dioxooxan-3-ylidene]-2,9-dihydroxy-2-[(1R,2S)-1-hydroxy-2-methylbutyl]-6-methylidenenon-3-enoic acid is sourced from PubChem (CID 165368371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).