[(2R)-3-[(2R,3S,4R,5S,6S)-4-hydroxy-6-methoxy-3,5-dimethyloxan-2-yl]-2-[(4-methoxyphenyl)methoxy]propyl] 2,2-dimethylpropanoate

C24H38O7 — CID 100978297

IUPAC[(2R)-3-[(2R,3S,4R,5S,6S)-4-hydroxy-6-methoxy-3,5-dimethyloxan-2-yl]-2-[(4-methoxyphenyl)methoxy]propyl] 2,2-dimethylpropanoate
SMILESCOc1ccc(CO[C@@H](COC(=O)C(C)(C)C)C[C@H]2O[C@H](OC)[C@@H](C)[C@H](O)[C@@H]2C)cc1
InChIInChI=1S/C24H38O7/c1-15-20(31-22(28-7)16(2)21(15)25)12-19(14-30-23(26)24(3,4)5)29-13-17-8-10-18(27-6)11-9-17/h8-11,15-16,19-22,25H,12-14H2,1-7H3/t15-,16+,19-,20-,21-,22+/m1/s1
InChIKeyYQJXFNGYWPJGEY-SYPWZQQWSA-N
MW438.56 g/mol
LogP3.56
Rot. Bonds9

About [(2R)-3-[(2R,3S,4R,5S,6S)-4-hydroxy-6-methoxy-3,5-dimethyloxan-2-yl]-2-[(4-methoxyphenyl)methoxy]propyl] 2,2-dimethylpropanoate

[(2R)-3-[(2R,3S,4R,5S,6S)-4-hydroxy-6-methoxy-3,5-dimethyloxan-2-yl]-2-[(4-methoxyphenyl)methoxy]propyl] 2,2-dimethylpropanoate (PubChem CID 100978297) has the molecular formula C24H38O7 and a molecular weight of 438.56 g/mol. Its IUPAC name is [(2R)-3-[(2R,3S,4R,5S,6S)-4-hydroxy-6-methoxy-3,5-dimethyloxan-2-yl]-2-[(4-methoxyphenyl)methoxy]propyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2R)-3-[(2R,3S,4R,5S,6S)-4-hydroxy-6-methoxy-3,5-dimethyloxan-2-yl]-2-[(4-methoxyphenyl)methoxy]propyl] 2,2-dimethylpropanoate
PubChem CID100978297
Molecular FormulaC24H38O7
Molecular Weight438.56 g/mol
Exact Mass438.26
IUPAC Name[(2R)-3-[(2R,3S,4R,5S,6S)-4-hydroxy-6-methoxy-3,5-dimethyloxan-2-yl]-2-[(4-methoxyphenyl)methoxy]propyl] 2,2-dimethylpropanoate
SMILESCOc1ccc(CO[C@@H](COC(=O)C(C)(C)C)C[C@H]2O[C@H](OC)[C@@H](C)[C@H](O)[C@@H]2C)cc1
InChIInChI=1S/C24H38O7/c1-15-20(31-22(28-7)16(2)21(15)25)12-19(14-30-23(26)24(3,4)5)29-13-17-8-10-18(27-6)11-9-17/h8-11,15-16,19-22,25H,12-14H2,1-7H3/t15-,16+,19-,20-,21-,22+/m1/s1
InChIKeyYQJXFNGYWPJGEY-SYPWZQQWSA-N
XLogP3.56
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.56
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(2R)-3-[(2R,3S,4R,5S,6S)-4-hydroxy-6-methoxy-3,5-dimethyloxan-2-yl]-2-[(4-methoxyphenyl)methoxy]propyl] 2,2-dimethylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[(2R,3S,4R,5S,6S)-4-hydroxy-6-methoxy-3,5-dimethyloxan-2-yl]-2-[(4-methoxyphenyl)methoxy]propyl] 2,2-dimethylpropanoate?
The IUPAC name of [(2R)-3-[(2R,3S,4R,5S,6S)-4-hydroxy-6-methoxy-3,5-dimethyloxan-2-yl]-2-[(4-methoxyphenyl)methoxy]propyl] 2,2-dimethylpropanoate (CID 100978297) is [(2R)-3-[(2R,3S,4R,5S,6S)-4-hydroxy-6-methoxy-3,5-dimethyloxan-2-yl]-2-[(4-methoxyphenyl)methoxy]propyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(2R)-3-[(2R,3S,4R,5S,6S)-4-hydroxy-6-methoxy-3,5-dimethyloxan-2-yl]-2-[(4-methoxyphenyl)methoxy]propyl] 2,2-dimethylpropanoate?
The canonical SMILES for [(2R)-3-[(2R,3S,4R,5S,6S)-4-hydroxy-6-methoxy-3,5-dimethyloxan-2-yl]-2-[(4-methoxyphenyl)methoxy]propyl] 2,2-dimethylpropanoate is COc1ccc(CO[C@@H](COC(=O)C(C)(C)C)C[C@H]2O[C@H](OC)[C@@H](C)[C@H](O)[C@@H]2C)cc1.
What is the InChIKey of [(2R)-3-[(2R,3S,4R,5S,6S)-4-hydroxy-6-methoxy-3,5-dimethyloxan-2-yl]-2-[(4-methoxyphenyl)methoxy]propyl] 2,2-dimethylpropanoate?
The InChIKey is YQJXFNGYWPJGEY-SYPWZQQWSA-N. The full InChI is InChI=1S/C24H38O7/c1-15-20(31-22(28-7)16(2)21(15)25)12-19(14-30-23(26)24(3,4)5)29-13-17-8-10-18(27-6)11-9-17/h8-11,15-16,19-22,25H,12-14H2,1-7H3/t15-,16+,19-,20-,21-,22+/m1/s1.
What are the key properties of [(2R)-3-[(2R,3S,4R,5S,6S)-4-hydroxy-6-methoxy-3,5-dimethyloxan-2-yl]-2-[(4-methoxyphenyl)methoxy]propyl] 2,2-dimethylpropanoate?
[(2R)-3-[(2R,3S,4R,5S,6S)-4-hydroxy-6-methoxy-3,5-dimethyloxan-2-yl]-2-[(4-methoxyphenyl)methoxy]propyl] 2,2-dimethylpropanoate has a molecular weight of 438.56 g/mol, XLogP of 3.56, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-[(2R,3S,4R,5S,6S)-4-hydroxy-6-methoxy-3,5-dimethyloxan-2-yl]-2-[(4-methoxyphenyl)methoxy]propyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 100978297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).