methyl (E,9E)-9-hydroxy-9-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]-6-methylidenenon-3-enoate

C17H22O6 — CID 165368395

IUPACmethyl (E,9E)-9-hydroxy-9-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]-6-methylidenenon-3-enoate
SMILESC=C(C/C=C/CC(=O)OC)CC/C(O)=C1/C(=O)C[C@@H](C)OC1=O
InChIInChI=1S/C17H22O6/c1-11(6-4-5-7-15(20)22-3)8-9-13(18)16-14(19)10-12(2)23-17(16)21/h4-5,12,18H,1,6-10H2,2-3H3/b5-4+,16-13+/t12-/m1/s1
InChIKeyGOMKUICSVUFWKY-SICNVKEBSA-N
MW322.36 g/mol
LogP2.55
Rot. Bonds7

About methyl (E,9E)-9-hydroxy-9-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]-6-methylidenenon-3-enoate

methyl (E,9E)-9-hydroxy-9-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]-6-methylidenenon-3-enoate (PubChem CID 165368395) has the molecular formula C17H22O6 and a molecular weight of 322.36 g/mol. Its IUPAC name is methyl (E,9E)-9-hydroxy-9-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]-6-methylidenenon-3-enoate.

Molecular Properties

Compound Namemethyl (E,9E)-9-hydroxy-9-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]-6-methylidenenon-3-enoate
PubChem CID165368395
Molecular FormulaC17H22O6
Molecular Weight322.36 g/mol
Exact Mass322.14
IUPAC Namemethyl (E,9E)-9-hydroxy-9-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]-6-methylidenenon-3-enoate
SMILESC=C(C/C=C/CC(=O)OC)CC/C(O)=C1/C(=O)C[C@@H](C)OC1=O
InChIInChI=1S/C17H22O6/c1-11(6-4-5-7-15(20)22-3)8-9-13(18)16-14(19)10-12(2)23-17(16)21/h4-5,12,18H,1,6-10H2,2-3H3/b5-4+,16-13+/t12-/m1/s1
InChIKeyGOMKUICSVUFWKY-SICNVKEBSA-N
XLogP2.55
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 methyl (E,9E)-9-hydroxy-9-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]-6-methylidenenon-3-enoate?
The IUPAC name of methyl (E,9E)-9-hydroxy-9-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]-6-methylidenenon-3-enoate (CID 165368395) is methyl (E,9E)-9-hydroxy-9-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]-6-methylidenenon-3-enoate.
What is the SMILES notation for methyl (E,9E)-9-hydroxy-9-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]-6-methylidenenon-3-enoate?
The canonical SMILES for methyl (E,9E)-9-hydroxy-9-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]-6-methylidenenon-3-enoate is C=C(C/C=C/CC(=O)OC)CC/C(O)=C1/C(=O)C[C@@H](C)OC1=O.
What is the InChIKey of methyl (E,9E)-9-hydroxy-9-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]-6-methylidenenon-3-enoate?
The InChIKey is GOMKUICSVUFWKY-SICNVKEBSA-N. The full InChI is InChI=1S/C17H22O6/c1-11(6-4-5-7-15(20)22-3)8-9-13(18)16-14(19)10-12(2)23-17(16)21/h4-5,12,18H,1,6-10H2,2-3H3/b5-4+,16-13+/t12-/m1/s1.
What are the key properties of methyl (E,9E)-9-hydroxy-9-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]-6-methylidenenon-3-enoate?
methyl (E,9E)-9-hydroxy-9-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]-6-methylidenenon-3-enoate has a molecular weight of 322.36 g/mol, XLogP of 2.55, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,9E)-9-hydroxy-9-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]-6-methylidenenon-3-enoate is sourced from PubChem (CID 165368395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).