methyl (E,4R,5R,6R,7S)-5,7-diacetyloxy-2,4,6,8-tetramethylnon-2-enoate

C18H30O6 — CID 102179842

IUPACmethyl (E,4R,5R,6R,7S)-5,7-diacetyloxy-2,4,6,8-tetramethylnon-2-enoate
SMILESCOC(=O)/C(C)=C/[C@@H](C)[C@@H](OC(C)=O)[C@H](C)[C@@H](OC(C)=O)C(C)C
InChIInChI=1S/C18H30O6/c1-10(2)16(23-14(6)19)13(5)17(24-15(7)20)11(3)9-12(4)18(21)22-8/h9-11,13,16-17H,1-8H3/b12-9+/t11-,13-,16+,17-/m1/s1
InChIKeyBVKIYQIYUIIDMC-YPWUDFATSA-N
MW342.43 g/mol
LogP2.90
Rot. Bonds8

About methyl (E,4R,5R,6R,7S)-5,7-diacetyloxy-2,4,6,8-tetramethylnon-2-enoate

methyl (E,4R,5R,6R,7S)-5,7-diacetyloxy-2,4,6,8-tetramethylnon-2-enoate (PubChem CID 102179842) has the molecular formula C18H30O6 and a molecular weight of 342.43 g/mol. Its IUPAC name is methyl (E,4R,5R,6R,7S)-5,7-diacetyloxy-2,4,6,8-tetramethylnon-2-enoate.

Molecular Properties

Compound Namemethyl (E,4R,5R,6R,7S)-5,7-diacetyloxy-2,4,6,8-tetramethylnon-2-enoate
PubChem CID102179842
Molecular FormulaC18H30O6
Molecular Weight342.43 g/mol
Exact Mass342.20
IUPAC Namemethyl (E,4R,5R,6R,7S)-5,7-diacetyloxy-2,4,6,8-tetramethylnon-2-enoate
SMILESCOC(=O)/C(C)=C/[C@@H](C)[C@@H](OC(C)=O)[C@H](C)[C@@H](OC(C)=O)C(C)C
InChIInChI=1S/C18H30O6/c1-10(2)16(23-14(6)19)13(5)17(24-15(7)20)11(3)9-12(4)18(21)22-8/h9-11,13,16-17H,1-8H3/b12-9+/t11-,13-,16+,17-/m1/s1
InChIKeyBVKIYQIYUIIDMC-YPWUDFATSA-N
XLogP2.90
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.43
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (E,4R,5R,6R,7S)-5,7-diacetyloxy-2,4,6,8-tetramethylnon-2-enoate with MolForge

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Related Compounds

methyl (E,4R,5S,6R)-5-hydroxy-2,4,6-trimethylnon-2-enoate
CID 102179839
methyl (2E,4S,5E)-6-iodo-2,4-dimethylhexa-2,5-dienoate
CID 11975139
(4-hydroxy-2,5-dimethylhexan-3-yl) acetate
CID 172559655
(4-acetyloxy-5-methylhex-1-en-3-yl) acetate
CID 123347745
methyl (Z)-3-fluoro-2-methylprop-2-enoate
CID 12587009
[(2R,3R,4S)-1-iodo-2,4,6-trimethylhept-5-en-3-yl] acetate
CID 101266681
[(2S,3S,4R)-4-hydroxy-2-methyl-1-oxopentan-3-yl] acetate
CID 131863701
methyl (Z)-2-methyl-4-(3-methylpentan-2-ylamino)but-2-enoate
CID 104577680
methyl 4,8-dihydroxy-2-methylnon-2-enoate
CID 173440070
[(2S,3S,4S,5R)-3,4,5-triacetyloxyhexan-2-yl] acetate
CID 92643864
2,4-dimethylpentan-3-yl methyl carbonate
CID 59320466
N-methoxymethanamine;propan-2-yl acetate
CID 158428721

Frequently Asked Questions

What is the IUPAC name of methyl (E,4R,5R,6R,7S)-5,7-diacetyloxy-2,4,6,8-tetramethylnon-2-enoate?
The IUPAC name of methyl (E,4R,5R,6R,7S)-5,7-diacetyloxy-2,4,6,8-tetramethylnon-2-enoate (CID 102179842) is methyl (E,4R,5R,6R,7S)-5,7-diacetyloxy-2,4,6,8-tetramethylnon-2-enoate.
What is the SMILES notation for methyl (E,4R,5R,6R,7S)-5,7-diacetyloxy-2,4,6,8-tetramethylnon-2-enoate?
The canonical SMILES for methyl (E,4R,5R,6R,7S)-5,7-diacetyloxy-2,4,6,8-tetramethylnon-2-enoate is COC(=O)/C(C)=C/[C@@H](C)[C@@H](OC(C)=O)[C@H](C)[C@@H](OC(C)=O)C(C)C.
What is the InChIKey of methyl (E,4R,5R,6R,7S)-5,7-diacetyloxy-2,4,6,8-tetramethylnon-2-enoate?
The InChIKey is BVKIYQIYUIIDMC-YPWUDFATSA-N. The full InChI is InChI=1S/C18H30O6/c1-10(2)16(23-14(6)19)13(5)17(24-15(7)20)11(3)9-12(4)18(21)22-8/h9-11,13,16-17H,1-8H3/b12-9+/t11-,13-,16+,17-/m1/s1.
What are the key properties of methyl (E,4R,5R,6R,7S)-5,7-diacetyloxy-2,4,6,8-tetramethylnon-2-enoate?
methyl (E,4R,5R,6R,7S)-5,7-diacetyloxy-2,4,6,8-tetramethylnon-2-enoate has a molecular weight of 342.43 g/mol, XLogP of 2.90, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,4R,5R,6R,7S)-5,7-diacetyloxy-2,4,6,8-tetramethylnon-2-enoate is sourced from PubChem (CID 102179842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).