[(1R,2S)-1-(7-methoxy-1,3-benzodioxol-5-yl)-1-(oxan-2-yloxy)propan-2-yl] (E)-2-methylbut-2-enoate

C21H28O7 — CID 42630918

IUPAC[(1R,2S)-1-(7-methoxy-1,3-benzodioxol-5-yl)-1-(oxan-2-yloxy)propan-2-yl] (E)-2-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)O[C@@H](C)[C@H](OC1CCCCO1)c1cc(OC)c2c(c1)OCO2
InChIInChI=1S/C21H28O7/c1-5-13(2)21(22)27-14(3)19(28-18-8-6-7-9-24-18)15-10-16(23-4)20-17(11-15)25-12-26-20/h5,10-11,14,18-19H,6-9,12H2,1-4H3/b13-5+/t14-,18?,19-/m0/s1
InChIKeyQRZFWKRRAWUWKR-IHUIZNNNSA-N
MW392.45 g/mol
LogP3.91
Rot. Bonds7

About [(1R,2S)-1-(7-methoxy-1,3-benzodioxol-5-yl)-1-(oxan-2-yloxy)propan-2-yl] (E)-2-methylbut-2-enoate

[(1R,2S)-1-(7-methoxy-1,3-benzodioxol-5-yl)-1-(oxan-2-yloxy)propan-2-yl] (E)-2-methylbut-2-enoate (PubChem CID 42630918) has the molecular formula C21H28O7 and a molecular weight of 392.45 g/mol. Its IUPAC name is [(1R,2S)-1-(7-methoxy-1,3-benzodioxol-5-yl)-1-(oxan-2-yloxy)propan-2-yl] (E)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(1R,2S)-1-(7-methoxy-1,3-benzodioxol-5-yl)-1-(oxan-2-yloxy)propan-2-yl] (E)-2-methylbut-2-enoate
PubChem CID42630918
Molecular FormulaC21H28O7
Molecular Weight392.45 g/mol
Exact Mass392.18
IUPAC Name[(1R,2S)-1-(7-methoxy-1,3-benzodioxol-5-yl)-1-(oxan-2-yloxy)propan-2-yl] (E)-2-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)O[C@@H](C)[C@H](OC1CCCCO1)c1cc(OC)c2c(c1)OCO2
InChIInChI=1S/C21H28O7/c1-5-13(2)21(22)27-14(3)19(28-18-8-6-7-9-24-18)15-10-16(23-4)20-17(11-15)25-12-26-20/h5,10-11,14,18-19H,6-9,12H2,1-4H3/b13-5+/t14-,18?,19-/m0/s1
InChIKeyQRZFWKRRAWUWKR-IHUIZNNNSA-N
XLogP3.91
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.45
LogP ≤ 53.91
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-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
[(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
(1R,2S)-1-(7-methoxy-1,3-benzodioxol-5-yl)propane-1,2-diol
CID 71408272
oxan-2-yl 2-methylbut-2-enoate
CID 68809756
methyl 2-(7-methoxy-1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-3-oxopropanoate
CID 54020077
(1R,2S)-2-amino-1-cyclopropyl-2-(7-methoxy-1,3-benzodioxol-5-yl)ethanol
CID 171271899
methyl (3S)-3-amino-3-(7-methoxy-1,3-benzodioxol-5-yl)-2,2-dimethylpropanoate
CID 171251881

Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-1-(7-methoxy-1,3-benzodioxol-5-yl)-1-(oxan-2-yloxy)propan-2-yl] (E)-2-methylbut-2-enoate?
The IUPAC name of [(1R,2S)-1-(7-methoxy-1,3-benzodioxol-5-yl)-1-(oxan-2-yloxy)propan-2-yl] (E)-2-methylbut-2-enoate (CID 42630918) is [(1R,2S)-1-(7-methoxy-1,3-benzodioxol-5-yl)-1-(oxan-2-yloxy)propan-2-yl] (E)-2-methylbut-2-enoate.
What is the SMILES notation for [(1R,2S)-1-(7-methoxy-1,3-benzodioxol-5-yl)-1-(oxan-2-yloxy)propan-2-yl] (E)-2-methylbut-2-enoate?
The canonical SMILES for [(1R,2S)-1-(7-methoxy-1,3-benzodioxol-5-yl)-1-(oxan-2-yloxy)propan-2-yl] (E)-2-methylbut-2-enoate is C/C=C(\C)C(=O)O[C@@H](C)[C@H](OC1CCCCO1)c1cc(OC)c2c(c1)OCO2.
What is the InChIKey of [(1R,2S)-1-(7-methoxy-1,3-benzodioxol-5-yl)-1-(oxan-2-yloxy)propan-2-yl] (E)-2-methylbut-2-enoate?
The InChIKey is QRZFWKRRAWUWKR-IHUIZNNNSA-N. The full InChI is InChI=1S/C21H28O7/c1-5-13(2)21(22)27-14(3)19(28-18-8-6-7-9-24-18)15-10-16(23-4)20-17(11-15)25-12-26-20/h5,10-11,14,18-19H,6-9,12H2,1-4H3/b13-5+/t14-,18?,19-/m0/s1.
What are the key properties of [(1R,2S)-1-(7-methoxy-1,3-benzodioxol-5-yl)-1-(oxan-2-yloxy)propan-2-yl] (E)-2-methylbut-2-enoate?
[(1R,2S)-1-(7-methoxy-1,3-benzodioxol-5-yl)-1-(oxan-2-yloxy)propan-2-yl] (E)-2-methylbut-2-enoate has a molecular weight of 392.45 g/mol, XLogP of 3.91, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-1-(7-methoxy-1,3-benzodioxol-5-yl)-1-(oxan-2-yloxy)propan-2-yl] (E)-2-methylbut-2-enoate is sourced from PubChem (CID 42630918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).