methyl (E,2R,9Z)-9-hydroxy-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-enoate

C22H32O7 — CID 54693565

IUPACmethyl (E,2R,9Z)-9-hydroxy-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-enoate
SMILESC=C(C/C=C/[C@@H](C(=O)OC)[C@H](O)[C@@H](C)CC)CC/C(O)=C1\[13C](=[18O])C[13C@@H](C)[18O][13C]1=[18O]
InChIInChI=1S/C22H32O7/c1-6-14(3)20(25)16(21(26)28-5)9-7-8-13(2)10-11-17(23)19-18(24)12-15(4)29-22(19)27/h7,9,14-16,20,23,25H,2,6,8,10-12H2,1,3-5H3/b9-7+,19-17-/t14-,15+,16+,20+/m0/s1/i15+1,18+1,22+1,24+2,27+2,29+2
InChIKeyRIKGLPNGQAATLG-KIIZYXRESA-N
MW417.47 g/mol
LogP3.18
Rot. Bonds10

About methyl (E,2R,9Z)-9-hydroxy-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-enoate

methyl (E,2R,9Z)-9-hydroxy-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-enoate (PubChem CID 54693565) has the molecular formula C22H32O7 and a molecular weight of 417.47 g/mol. Its IUPAC name is methyl (E,2R,9Z)-9-hydroxy-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-enoate.

Molecular Properties

Compound Namemethyl (E,2R,9Z)-9-hydroxy-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-enoate
PubChem CID54693565
Molecular FormulaC22H32O7
Molecular Weight417.47 g/mol
Exact Mass417.24
IUPAC Namemethyl (E,2R,9Z)-9-hydroxy-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-enoate
SMILESC=C(C/C=C/[C@@H](C(=O)OC)[C@H](O)[C@@H](C)CC)CC/C(O)=C1\[13C](=[18O])C[13C@@H](C)[18O][13C]1=[18O]
InChIInChI=1S/C22H32O7/c1-6-14(3)20(25)16(21(26)28-5)9-7-8-13(2)10-11-17(23)19-18(24)12-15(4)29-22(19)27/h7,9,14-16,20,23,25H,2,6,8,10-12H2,1,3-5H3/b9-7+,19-17-/t14-,15+,16+,20+/m0/s1/i15+1,18+1,22+1,24+2,27+2,29+2
InChIKeyRIKGLPNGQAATLG-KIIZYXRESA-N
XLogP3.18
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 53.18
H-Bond Donors ≤ 52
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'}

Analyze methyl (E,2R,9Z)-9-hydroxy-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-enoate with MolForge

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Related Compounds

methyl (E,2R,6R,9Z)-9-hydroxy-2-[(1R,2S)-1-hydroxy-2-methylbutyl]-6-methyl-9-[(6R)-6-methyl-2,4-di(18O)oxo(2,4,6-13C3,118O)oxan-3-ylidene]non-3-enoate
CID 54718153
(E,2R,9E)-9-hydroxy-2-[(1R,2S)-1-hydroxy-2-methylbutyl]-9-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]-6-methylidenenon-3-enoic acid
CID 54721398
(2S)-2,9-dihydroxy-2-[(1S,2S)-1-hydroxy-2-methylbutyl]-9-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]-6-methylidenenon-3-enoic acid
CID 162866289
(E,2R,6R,9Z)-9-hydroxy-2-[(1R,2S)-1-hydroxy-2-methylbutyl]-6-methyl-9-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]non-3-enoic acid
CID 54720494
(4S,5R)-5-[(2S)-butan-2-yl]-4-[(E,7E)-7-hydroxy-7-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]-4-methylidenehept-1-enyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid
CID 122406002
(4S,5R)-5-[(2S)-butan-2-yl]-4-[(E,7Z)-7-hydroxy-7-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]-4-methylidenehept-1-enyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid
CID 54704453
methyl 3-hydroxy-4-methyl-2-propan-2-ylhexanoate
CID 62397567
dimethyl 2-[(E)-6-hydroxy-2-methylidene-6-phenylhex-4-enyl]propanedioate
CID 15473740
methyl (2S,3R)-2-hydroxy-3-methylpentanoate
CID 13262415
methyl (2R,3R)-2-hydroxy-3-methylpentanoate
CID 13262413
S-methyl 3-hydroxy-2,4-dimethylhexanethioate
CID 89276840
methyl (E,2R,3R,4R,8S,10R,11S,12R)-3,11-dihydroxy-2,4,6,8,10,12-hexamethyl-9-oxotetradec-6-enoate
CID 38357351

Frequently Asked Questions

What is the IUPAC name of methyl (E,2R,9Z)-9-hydroxy-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-enoate?
The IUPAC name of methyl (E,2R,9Z)-9-hydroxy-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-enoate (CID 54693565) is methyl (E,2R,9Z)-9-hydroxy-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-enoate.
What is the SMILES notation for methyl (E,2R,9Z)-9-hydroxy-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-enoate?
The canonical SMILES for methyl (E,2R,9Z)-9-hydroxy-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-enoate is C=C(C/C=C/[C@@H](C(=O)OC)[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 methyl (E,2R,9Z)-9-hydroxy-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-enoate?
The InChIKey is RIKGLPNGQAATLG-KIIZYXRESA-N. The full InChI is InChI=1S/C22H32O7/c1-6-14(3)20(25)16(21(26)28-5)9-7-8-13(2)10-11-17(23)19-18(24)12-15(4)29-22(19)27/h7,9,14-16,20,23,25H,2,6,8,10-12H2,1,3-5H3/b9-7+,19-17-/t14-,15+,16+,20+/m0/s1/i15+1,18+1,22+1,24+2,27+2,29+2.
What are the key properties of methyl (E,2R,9Z)-9-hydroxy-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-enoate?
methyl (E,2R,9Z)-9-hydroxy-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-enoate has a molecular weight of 417.47 g/mol, XLogP of 3.18, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,2R,9Z)-9-hydroxy-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-enoate is sourced from PubChem (CID 54693565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).