[(1S,2R)-1-(7-methoxy-1,3-benzodioxol-5-yl)-1-[(Z)-2-methylbut-2-enoyl]oxypropan-2-yl] 2,3-dimethyloxirane-2-carboxylate

C21H26O8 — CID 102028267

IUPAC[(1S,2R)-1-(7-methoxy-1,3-benzodioxol-5-yl)-1-[(Z)-2-methylbut-2-enoyl]oxypropan-2-yl] 2,3-dimethyloxirane-2-carboxylate
SMILESC/C=C(/C)C(=O)O[C@@H](c1cc(OC)c2c(c1)OCO2)[C@@H](C)OC(=O)C1(C)OC1C
InChIInChI=1S/C21H26O8/c1-7-11(2)19(22)28-17(12(3)27-20(23)21(5)13(4)29-21)14-8-15(24-6)18-16(9-14)25-10-26-18/h7-9,12-13,17H,10H2,1-6H3/b11-7-/t12-,13?,17-,21?/m1/s1
InChIKeyAVJNVKMXZXWBFC-QIZPWZGPSA-N
MW406.43 g/mol
LogP3.08
Rot. Bonds7

About [(1S,2R)-1-(7-methoxy-1,3-benzodioxol-5-yl)-1-[(Z)-2-methylbut-2-enoyl]oxypropan-2-yl] 2,3-dimethyloxirane-2-carboxylate

[(1S,2R)-1-(7-methoxy-1,3-benzodioxol-5-yl)-1-[(Z)-2-methylbut-2-enoyl]oxypropan-2-yl] 2,3-dimethyloxirane-2-carboxylate (PubChem CID 102028267) has the molecular formula C21H26O8 and a molecular weight of 406.43 g/mol. Its IUPAC name is [(1S,2R)-1-(7-methoxy-1,3-benzodioxol-5-yl)-1-[(Z)-2-methylbut-2-enoyl]oxypropan-2-yl] 2,3-dimethyloxirane-2-carboxylate.

Molecular Properties

Compound Name[(1S,2R)-1-(7-methoxy-1,3-benzodioxol-5-yl)-1-[(Z)-2-methylbut-2-enoyl]oxypropan-2-yl] 2,3-dimethyloxirane-2-carboxylate
PubChem CID102028267
Molecular FormulaC21H26O8
Molecular Weight406.43 g/mol
Exact Mass406.16
IUPAC Name[(1S,2R)-1-(7-methoxy-1,3-benzodioxol-5-yl)-1-[(Z)-2-methylbut-2-enoyl]oxypropan-2-yl] 2,3-dimethyloxirane-2-carboxylate
SMILESC/C=C(/C)C(=O)O[C@@H](c1cc(OC)c2c(c1)OCO2)[C@@H](C)OC(=O)C1(C)OC1C
InChIInChI=1S/C21H26O8/c1-7-11(2)19(22)28-17(12(3)27-20(23)21(5)13(4)29-21)14-8-15(24-6)18-16(9-14)25-10-26-18/h7-9,12-13,17H,10H2,1-6H3/b11-7-/t12-,13?,17-,21?/m1/s1
InChIKeyAVJNVKMXZXWBFC-QIZPWZGPSA-N
XLogP3.08
TPSA92.82 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.43
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(1S,2R)-1-(7-methoxy-1,3-benzodioxol-5-yl)-1-[(Z)-2-methylbut-2-enoyl]oxypropan-2-yl] 2,3-dimethyloxirane-2-carboxylate with MolForge

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Related Compounds

[(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)-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
[1-(7-methoxy-1,3-benzodioxol-5-yl)-1-(2-methylpent-2-enoyloxy)propan-2-yl] 2-methylpent-2-enoate
CID 163031260
[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
[(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-[(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)propane-1,2-diol
CID 71408272
N-[2,3-dihydroxy-3-(7-methoxy-1,3-benzodioxol-5-yl)propyl]acetamide
CID 170831324
[(8R,9R,10R)-9-hydroxy-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl] (E)-2-methylbut-2-enoate
CID 102189868
[(9R,10R,11R)-10-hydroxy-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl] 2-methylbut-2-enoate
CID 170924365
(3S,4S)-4-[(S)-(3-hydroxy-4,5-dimethoxyphenyl)-(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-methyloxolan-2-one
CID 162922568

Frequently Asked Questions

What is the IUPAC name of [(1S,2R)-1-(7-methoxy-1,3-benzodioxol-5-yl)-1-[(Z)-2-methylbut-2-enoyl]oxypropan-2-yl] 2,3-dimethyloxirane-2-carboxylate?
The IUPAC name of [(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) is [(1S,2R)-1-(7-methoxy-1,3-benzodioxol-5-yl)-1-[(Z)-2-methylbut-2-enoyl]oxypropan-2-yl] 2,3-dimethyloxirane-2-carboxylate.
What is the SMILES notation for [(1S,2R)-1-(7-methoxy-1,3-benzodioxol-5-yl)-1-[(Z)-2-methylbut-2-enoyl]oxypropan-2-yl] 2,3-dimethyloxirane-2-carboxylate?
The canonical SMILES for [(1S,2R)-1-(7-methoxy-1,3-benzodioxol-5-yl)-1-[(Z)-2-methylbut-2-enoyl]oxypropan-2-yl] 2,3-dimethyloxirane-2-carboxylate is C/C=C(/C)C(=O)O[C@@H](c1cc(OC)c2c(c1)OCO2)[C@@H](C)OC(=O)C1(C)OC1C.
What is the InChIKey of [(1S,2R)-1-(7-methoxy-1,3-benzodioxol-5-yl)-1-[(Z)-2-methylbut-2-enoyl]oxypropan-2-yl] 2,3-dimethyloxirane-2-carboxylate?
The InChIKey is AVJNVKMXZXWBFC-QIZPWZGPSA-N. The full InChI is InChI=1S/C21H26O8/c1-7-11(2)19(22)28-17(12(3)27-20(23)21(5)13(4)29-21)14-8-15(24-6)18-16(9-14)25-10-26-18/h7-9,12-13,17H,10H2,1-6H3/b11-7-/t12-,13?,17-,21?/m1/s1.
What are the key properties of [(1S,2R)-1-(7-methoxy-1,3-benzodioxol-5-yl)-1-[(Z)-2-methylbut-2-enoyl]oxypropan-2-yl] 2,3-dimethyloxirane-2-carboxylate?
[(1S,2R)-1-(7-methoxy-1,3-benzodioxol-5-yl)-1-[(Z)-2-methylbut-2-enoyl]oxypropan-2-yl] 2,3-dimethyloxirane-2-carboxylate has a molecular weight of 406.43 g/mol, XLogP of 3.08, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R)-1-(7-methoxy-1,3-benzodioxol-5-yl)-1-[(Z)-2-methylbut-2-enoyl]oxypropan-2-yl] 2,3-dimethyloxirane-2-carboxylate is sourced from PubChem (CID 102028267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).