[(2S,3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-2-(4-methoxyphenyl)oxolan-3-yl]methyl (E)-2-methylbut-2-enoate

C26H32O6 — CID 129185466

IUPAC[(2S,3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-2-(4-methoxyphenyl)oxolan-3-yl]methyl (E)-2-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)OC[C@H]1[C@@H](Cc2ccc(OC)c(OC)c2)CO[C@@H]1c1ccc(OC)cc1
InChIInChI=1S/C26H32O6/c1-6-17(2)26(27)32-16-22-20(13-18-7-12-23(29-4)24(14-18)30-5)15-31-25(22)19-8-10-21(28-3)11-9-19/h6-12,14,20,22,25H,13,15-16H2,1-5H3/b17-6+/t20-,22-,25+/m0/s1
InChIKeyVEVBLJZZMPKZQH-ABOZZYTHSA-N
MW440.54 g/mol
LogP4.77
Rot. Bonds9

About [(2S,3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-2-(4-methoxyphenyl)oxolan-3-yl]methyl (E)-2-methylbut-2-enoate

[(2S,3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-2-(4-methoxyphenyl)oxolan-3-yl]methyl (E)-2-methylbut-2-enoate (PubChem CID 129185466) has the molecular formula C26H32O6 and a molecular weight of 440.54 g/mol. Its IUPAC name is [(2S,3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-2-(4-methoxyphenyl)oxolan-3-yl]methyl (E)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(2S,3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-2-(4-methoxyphenyl)oxolan-3-yl]methyl (E)-2-methylbut-2-enoate
PubChem CID129185466
Molecular FormulaC26H32O6
Molecular Weight440.54 g/mol
Exact Mass440.22
IUPAC Name[(2S,3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-2-(4-methoxyphenyl)oxolan-3-yl]methyl (E)-2-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)OC[C@H]1[C@@H](Cc2ccc(OC)c(OC)c2)CO[C@@H]1c1ccc(OC)cc1
InChIInChI=1S/C26H32O6/c1-6-17(2)26(27)32-16-22-20(13-18-7-12-23(29-4)24(14-18)30-5)15-31-25(22)19-8-10-21(28-3)11-9-19/h6-12,14,20,22,25H,13,15-16H2,1-5H3/b17-6+/t20-,22-,25+/m0/s1
InChIKeyVEVBLJZZMPKZQH-ABOZZYTHSA-N
XLogP4.77
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-2-(4-methoxyphenyl)oxolan-3-yl]methyl (E)-2-methylbut-2-enoate?
The IUPAC name of [(2S,3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-2-(4-methoxyphenyl)oxolan-3-yl]methyl (E)-2-methylbut-2-enoate (CID 129185466) is [(2S,3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-2-(4-methoxyphenyl)oxolan-3-yl]methyl (E)-2-methylbut-2-enoate.
What is the SMILES notation for [(2S,3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-2-(4-methoxyphenyl)oxolan-3-yl]methyl (E)-2-methylbut-2-enoate?
The canonical SMILES for [(2S,3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-2-(4-methoxyphenyl)oxolan-3-yl]methyl (E)-2-methylbut-2-enoate is C/C=C(\C)C(=O)OC[C@H]1[C@@H](Cc2ccc(OC)c(OC)c2)CO[C@@H]1c1ccc(OC)cc1.
What is the InChIKey of [(2S,3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-2-(4-methoxyphenyl)oxolan-3-yl]methyl (E)-2-methylbut-2-enoate?
The InChIKey is VEVBLJZZMPKZQH-ABOZZYTHSA-N. The full InChI is InChI=1S/C26H32O6/c1-6-17(2)26(27)32-16-22-20(13-18-7-12-23(29-4)24(14-18)30-5)15-31-25(22)19-8-10-21(28-3)11-9-19/h6-12,14,20,22,25H,13,15-16H2,1-5H3/b17-6+/t20-,22-,25+/m0/s1.
What are the key properties of [(2S,3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-2-(4-methoxyphenyl)oxolan-3-yl]methyl (E)-2-methylbut-2-enoate?
[(2S,3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-2-(4-methoxyphenyl)oxolan-3-yl]methyl (E)-2-methylbut-2-enoate has a molecular weight of 440.54 g/mol, XLogP of 4.77, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-2-(4-methoxyphenyl)oxolan-3-yl]methyl (E)-2-methylbut-2-enoate is sourced from PubChem (CID 129185466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).