[(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

C26H34O10 — CID 172897968

IUPAC[(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
SMILESC/C=C(/C)C(=O)O[C@H](c1cc(OC)c2c(c1)OCO2)[C@H](C)OC(=O)[C@](C)(O)[C@H](C)OC(=O)/C(C)=C/C
InChIInChI=1S/C26H34O10/c1-9-14(3)23(27)35-17(6)26(7,30)25(29)34-16(5)21(36-24(28)15(4)10-2)18-11-19(31-8)22-20(12-18)32-13-33-22/h9-12,16-17,21,30H,13H2,1-8H3/b14-9+,15-10-/t16-,17-,21-,26+/m0/s1
InChIKeyGWGKUNRASDCVQT-FJKBTNHOSA-N
MW506.55 g/mol
LogP3.56
Rot. Bonds10

About [(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

[(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 (PubChem CID 172897968) has the molecular formula C26H34O10 and a molecular weight of 506.55 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID172897968
Molecular FormulaC26H34O10
Molecular Weight506.55 g/mol
Exact Mass506.22
IUPAC Name[(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
SMILESC/C=C(/C)C(=O)O[C@H](c1cc(OC)c2c(c1)OCO2)[C@H](C)OC(=O)[C@](C)(O)[C@H](C)OC(=O)/C(C)=C/C
InChIInChI=1S/C26H34O10/c1-9-14(3)23(27)35-17(6)26(7,30)25(29)34-16(5)21(36-24(28)15(4)10-2)18-11-19(31-8)22-20(12-18)32-13-33-22/h9-12,16-17,21,30H,13H2,1-8H3/b14-9+,15-10-/t16-,17-,21-,26+/m0/s1
InChIKeyGWGKUNRASDCVQT-FJKBTNHOSA-N
XLogP3.56
TPSA126.82 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.55
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(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-[(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
[(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
[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
[(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
[(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
(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
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 [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C/C=C(/C)C(=O)O[C@H](c1cc(OC)c2c(c1)OCO2)[C@H](C)OC(=O)[C@](C)(O)[C@H](C)OC(=O)/C(C)=C/C.
What is the InChIKey of [(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?
The InChIKey is GWGKUNRASDCVQT-FJKBTNHOSA-N. The full InChI is InChI=1S/C26H34O10/c1-9-14(3)23(27)35-17(6)26(7,30)25(29)34-16(5)21(36-24(28)15(4)10-2)18-11-19(31-8)22-20(12-18)32-13-33-22/h9-12,16-17,21,30H,13H2,1-8H3/b14-9+,15-10-/t16-,17-,21-,26+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 506.55 g/mol, XLogP of 3.56, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 172897968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).