[1-(7-methoxy-1,3-benzodioxol-5-yl)-1-(2-methylpent-2-enoyloxy)propan-2-yl] 2-methylpent-2-enoate

C23H30O7 — CID 163031260

IUPAC[1-(7-methoxy-1,3-benzodioxol-5-yl)-1-(2-methylpent-2-enoyloxy)propan-2-yl] 2-methylpent-2-enoate
SMILESCCC=C(C)C(=O)OC(C)C(OC(=O)C(C)=CCC)c1cc(OC)c2c(c1)OCO2
InChIInChI=1S/C23H30O7/c1-7-9-14(3)22(24)29-16(5)20(30-23(25)15(4)10-8-2)17-11-18(26-6)21-19(12-17)27-13-28-21/h9-12,16,20H,7-8,13H2,1-6H3
InChIKeyVNDVELGATHSJOM-UHFFFAOYSA-N
MW418.49 g/mol
LogP4.65
Rot. Bonds9

About [1-(7-methoxy-1,3-benzodioxol-5-yl)-1-(2-methylpent-2-enoyloxy)propan-2-yl] 2-methylpent-2-enoate

[1-(7-methoxy-1,3-benzodioxol-5-yl)-1-(2-methylpent-2-enoyloxy)propan-2-yl] 2-methylpent-2-enoate (PubChem CID 163031260) has the molecular formula C23H30O7 and a molecular weight of 418.49 g/mol. Its IUPAC name is [1-(7-methoxy-1,3-benzodioxol-5-yl)-1-(2-methylpent-2-enoyloxy)propan-2-yl] 2-methylpent-2-enoate.

Molecular Properties

Compound Name[1-(7-methoxy-1,3-benzodioxol-5-yl)-1-(2-methylpent-2-enoyloxy)propan-2-yl] 2-methylpent-2-enoate
PubChem CID163031260
Molecular FormulaC23H30O7
Molecular Weight418.49 g/mol
Exact Mass418.20
IUPAC Name[1-(7-methoxy-1,3-benzodioxol-5-yl)-1-(2-methylpent-2-enoyloxy)propan-2-yl] 2-methylpent-2-enoate
SMILESCCC=C(C)C(=O)OC(C)C(OC(=O)C(C)=CCC)c1cc(OC)c2c(c1)OCO2
InChIInChI=1S/C23H30O7/c1-7-9-14(3)22(24)29-16(5)20(30-23(25)15(4)10-8-2)17-11-18(26-6)21-19(12-17)27-13-28-21/h9-12,16,20H,7-8,13H2,1-6H3
InChIKeyVNDVELGATHSJOM-UHFFFAOYSA-N
XLogP4.65
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(1R,2S)-1-(7-methoxy-1,3-benzodioxol-5-yl)-1-[(Z)-2-methylbut-2-enoyl]oxypropan-2-yl] (2R,3S)-2-hydroxy-2-methyl-3-[(E)-2-methylbut-2-enoyl]oxybutanoate
CID 172897968
[(1S,2S)-1-(7-methoxy-1,3-benzodioxol-5-yl)-1-(2-methylbut-2-enoyloxy)propan-2-yl] (2S,3R)-2-hydroxy-2-methyl-3-(2-methylbut-2-enoyloxy)butanoate
CID 162990550
[(1S,2R)-1-(7-methoxy-1,3-benzodioxol-5-yl)-1-[(Z)-2-methylbut-2-enoyl]oxypropan-2-yl] 2,3-dimethyloxirane-2-carboxylate
CID 102028267
[1-(7-methoxy-1,3-benzodioxol-5-yl)-1-(2-methylbut-2-enoyloxy)propan-2-yl] 3-acetyloxy-2-methyl-2-(2-methylbut-2-enoyloxy)butanoate
CID 162917547
[(2S,3R)-3-hydroxy-4-[(1R,2S)-1-(7-methoxy-1,3-benzodioxol-5-yl)-1-[(Z)-2-methylbut-2-enoyl]oxypropan-2-yl]oxy-3-methyl-4-oxobutan-2-yl] hexanoate
CID 15946380
[(1R,2S)-1-(7-methoxy-1,3-benzodioxol-5-yl)-1-(oxan-2-yloxy)propan-2-yl] (E)-2-methylbut-2-enoate
CID 42630918
[(2S,3R)-3-hydroxy-4-[(1S,2R)-1-(7-methoxy-1,3-benzodioxol-5-yl)-1-(2-methylbut-2-enoyloxy)propan-2-yl]oxy-3-methyl-4-oxobutan-2-yl] (2S,3S)-2,3-dimethyloxirane-2-carboxylate
CID 162937317
(1R,2S)-1-(7-methoxy-1,3-benzodioxol-5-yl)propane-1,2-diol
CID 71408272
N-[2,3-dihydroxy-3-(7-methoxy-1,3-benzodioxol-5-yl)propyl]acetamide
CID 170831324
1-(7-methoxy-1,3-benzodioxol-5-yl)hexan-1-ol
CID 113480948
ethyl (3R)-3-amino-2,2-difluoro-3-(7-methoxy-1,3-benzodioxol-5-yl)propanoate
CID 171245150
(1S)-2-fluoro-1-(7-methoxy-1,3-benzodioxol-5-yl)ethanamine
CID 131312391

Frequently Asked Questions

What is the IUPAC name of [1-(7-methoxy-1,3-benzodioxol-5-yl)-1-(2-methylpent-2-enoyloxy)propan-2-yl] 2-methylpent-2-enoate?
The IUPAC name of [1-(7-methoxy-1,3-benzodioxol-5-yl)-1-(2-methylpent-2-enoyloxy)propan-2-yl] 2-methylpent-2-enoate (CID 163031260) is [1-(7-methoxy-1,3-benzodioxol-5-yl)-1-(2-methylpent-2-enoyloxy)propan-2-yl] 2-methylpent-2-enoate.
What is the SMILES notation for [1-(7-methoxy-1,3-benzodioxol-5-yl)-1-(2-methylpent-2-enoyloxy)propan-2-yl] 2-methylpent-2-enoate?
The canonical SMILES for [1-(7-methoxy-1,3-benzodioxol-5-yl)-1-(2-methylpent-2-enoyloxy)propan-2-yl] 2-methylpent-2-enoate is CCC=C(C)C(=O)OC(C)C(OC(=O)C(C)=CCC)c1cc(OC)c2c(c1)OCO2.
What is the InChIKey of [1-(7-methoxy-1,3-benzodioxol-5-yl)-1-(2-methylpent-2-enoyloxy)propan-2-yl] 2-methylpent-2-enoate?
The InChIKey is VNDVELGATHSJOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30O7/c1-7-9-14(3)22(24)29-16(5)20(30-23(25)15(4)10-8-2)17-11-18(26-6)21-19(12-17)27-13-28-21/h9-12,16,20H,7-8,13H2,1-6H3.
What are the key properties of [1-(7-methoxy-1,3-benzodioxol-5-yl)-1-(2-methylpent-2-enoyloxy)propan-2-yl] 2-methylpent-2-enoate?
[1-(7-methoxy-1,3-benzodioxol-5-yl)-1-(2-methylpent-2-enoyloxy)propan-2-yl] 2-methylpent-2-enoate has a molecular weight of 418.49 g/mol, XLogP of 4.65, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(7-methoxy-1,3-benzodioxol-5-yl)-1-(2-methylpent-2-enoyloxy)propan-2-yl] 2-methylpent-2-enoate is sourced from PubChem (CID 163031260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).