[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

C28H36O11 — CID 162917547

IUPAC[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
SMILESCC=C(C)C(=O)OC(c1cc(OC)c2c(c1)OCO2)C(C)OC(=O)C(C)(OC(=O)C(C)=CC)C(C)OC(C)=O
InChIInChI=1S/C28H36O11/c1-10-15(3)25(30)38-23(20-12-21(33-9)24-22(13-20)34-14-35-24)17(5)36-27(32)28(8,18(6)37-19(7)29)39-26(31)16(4)11-2/h10-13,17-18,23H,14H2,1-9H3
InChIKeyNOALAEVAMMEDCB-UHFFFAOYSA-N
MW548.59 g/mol
LogP4.13
Rot. Bonds11

About [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

[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 (PubChem CID 162917547) has the molecular formula C28H36O11 and a molecular weight of 548.59 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID162917547
Molecular FormulaC28H36O11
Molecular Weight548.59 g/mol
Exact Mass548.23
IUPAC Name[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
SMILESCC=C(C)C(=O)OC(c1cc(OC)c2c(c1)OCO2)C(C)OC(=O)C(C)(OC(=O)C(C)=CC)C(C)OC(C)=O
InChIInChI=1S/C28H36O11/c1-10-15(3)25(30)38-23(20-12-21(33-9)24-22(13-20)34-14-35-24)17(5)36-27(32)28(8,18(6)37-19(7)29)39-26(31)16(4)11-2/h10-13,17-18,23H,14H2,1-9H3
InChIKeyNOALAEVAMMEDCB-UHFFFAOYSA-N
XLogP4.13
TPSA132.89 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.59
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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
[(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
[(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
[(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-methylpent-2-enoyloxy)propan-2-yl] 2-methylpent-2-enoate
CID 163031260
[(1R,2S)-1-(7-methoxy-1,3-benzodioxol-5-yl)-1-(oxan-2-yloxy)propan-2-yl] (E)-2-methylbut-2-enoate
CID 42630918
(1R,2S)-1-(7-methoxy-1,3-benzodioxol-5-yl)propane-1,2-diol
CID 71408272
methyl (3S)-3-amino-3-(7-methoxy-1,3-benzodioxol-5-yl)-2,2-dimethylpropanoate
CID 171251881
[(2S,3R)-3-hydroxy-4-[(1R,2S)-1-hydroxy-1-(7-methoxy-1,3-benzodioxol-5-yl)propan-2-yl]oxy-3-methyl-4-oxobutan-2-yl] hexanoate
CID 42632566
ethyl (3R)-3-amino-2,2-difluoro-3-(7-methoxy-1,3-benzodioxol-5-yl)propanoate
CID 171245150
ethyl (3S)-3-amino-2,2-difluoro-3-(7-methoxy-1,3-benzodioxol-5-yl)propanoate;hydrochloride
CID 171251884

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC=C(C)C(=O)OC(c1cc(OC)c2c(c1)OCO2)C(C)OC(=O)C(C)(OC(=O)C(C)=CC)C(C)OC(C)=O.
What is the InChIKey of [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?
The InChIKey is NOALAEVAMMEDCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36O11/c1-10-15(3)25(30)38-23(20-12-21(33-9)24-22(13-20)34-14-35-24)17(5)36-27(32)28(8,18(6)37-19(7)29)39-26(31)16(4)11-2/h10-13,17-18,23H,14H2,1-9H3.
What are the key properties of [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?
[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 has a molecular weight of 548.59 g/mol, XLogP of 4.13, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 162917547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).