[(2R,3R,4R)-4-hydroxy-3-(3-methoxybenzoyl)oxy-4-methyl-5-oxooxolan-2-yl]methyl 3-methoxybenzoate

C22H22O9 — CID 145100193

IUPAC[(2R,3R,4R)-4-hydroxy-3-(3-methoxybenzoyl)oxy-4-methyl-5-oxooxolan-2-yl]methyl 3-methoxybenzoate
SMILESCOc1cccc(C(=O)OC[C@H]2OC(=O)[C@](C)(O)[C@@H]2OC(=O)c2cccc(OC)c2)c1
InChIInChI=1S/C22H22O9/c1-22(26)18(31-20(24)14-7-5-9-16(11-14)28-3)17(30-21(22)25)12-29-19(23)13-6-4-8-15(10-13)27-2/h4-11,17-18,26H,12H2,1-3H3/t17-,18-,22-/m1/s1
InChIKeyQTHMJVRHSCUULS-JBYIUTFZSA-N
MW430.41 g/mol
LogP1.76
Rot. Bonds7

About [(2R,3R,4R)-4-hydroxy-3-(3-methoxybenzoyl)oxy-4-methyl-5-oxooxolan-2-yl]methyl 3-methoxybenzoate

[(2R,3R,4R)-4-hydroxy-3-(3-methoxybenzoyl)oxy-4-methyl-5-oxooxolan-2-yl]methyl 3-methoxybenzoate (PubChem CID 145100193) has the molecular formula C22H22O9 and a molecular weight of 430.41 g/mol. Its IUPAC name is [(2R,3R,4R)-4-hydroxy-3-(3-methoxybenzoyl)oxy-4-methyl-5-oxooxolan-2-yl]methyl 3-methoxybenzoate.

Molecular Properties

Compound Name[(2R,3R,4R)-4-hydroxy-3-(3-methoxybenzoyl)oxy-4-methyl-5-oxooxolan-2-yl]methyl 3-methoxybenzoate
PubChem CID145100193
Molecular FormulaC22H22O9
Molecular Weight430.41 g/mol
Exact Mass430.13
IUPAC Name[(2R,3R,4R)-4-hydroxy-3-(3-methoxybenzoyl)oxy-4-methyl-5-oxooxolan-2-yl]methyl 3-methoxybenzoate
SMILESCOc1cccc(C(=O)OC[C@H]2OC(=O)[C@](C)(O)[C@@H]2OC(=O)c2cccc(OC)c2)c1
InChIInChI=1S/C22H22O9/c1-22(26)18(31-20(24)14-7-5-9-16(11-14)28-3)17(30-21(22)25)12-29-19(23)13-6-4-8-15(10-13)27-2/h4-11,17-18,26H,12H2,1-3H3/t17-,18-,22-/m1/s1
InChIKeyQTHMJVRHSCUULS-JBYIUTFZSA-N
XLogP1.76
TPSA117.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.41
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(2R,3R,4R)-4-hydroxy-3-(3-methoxybenzoyl)oxy-4-methyl-5-oxooxolan-2-yl]methyl 3-methoxybenzoate with MolForge

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Related Compounds

[(2R,3R,4S)-3-(4-bromobenzoyl)oxy-4-hydroxy-4-methyl-5-oxooxolan-2-yl]methyl 4-bromobenzoate
CID 145100191
[(2R)-3-benzoyloxy-4,4-difluoro-5-oxooxolan-2-yl]methyl benzoate
CID 45038807
[(2R,3R,4R,5R)-3-benzoyloxy-4,5-dihydroxy-4-methyloxolan-2-yl]methyl benzoate
CID 141094005
[(2R,3S,4R)-3-benzoyloxy-4-cyano-5-hydroxy-4-methyloxolan-2-yl]methyl benzoate
CID 90448852
methane;pentyl 3-methoxybenzoate
CID 175424879
[(2S,3S,4S)-5-acetyloxy-4-benzoyl-3-benzoyloxy-4-hydroxyoxolan-2-yl]methyl benzoate
CID 22896141
[(2R,3S,4R)-3-benzoyloxy-4-ethenyl-5-methoxy-4-methyloxolan-2-yl]methyl benzoate
CID 134352866
but-2-ynyl 3-methoxybenzoate
CID 166823882
[(3R,4R,5R)-3-benzoyloxy-5-bromo-4-fluoro-4-methyloxolan-2-yl]methyl benzoate
CID 59583577
[(2R,3R,4R,5R)-3-benzoyloxy-5-bromo-4-fluoro-4-methyloxolan-2-yl]methyl benzoate
CID 53305815
methyl 5-[(3-methoxybenzoyl)oxymethyl]furan-2-carboxylate
CID 2110550
2-adamantyl 3-methoxybenzoate
CID 530487

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R)-4-hydroxy-3-(3-methoxybenzoyl)oxy-4-methyl-5-oxooxolan-2-yl]methyl 3-methoxybenzoate?
The IUPAC name of [(2R,3R,4R)-4-hydroxy-3-(3-methoxybenzoyl)oxy-4-methyl-5-oxooxolan-2-yl]methyl 3-methoxybenzoate (CID 145100193) is [(2R,3R,4R)-4-hydroxy-3-(3-methoxybenzoyl)oxy-4-methyl-5-oxooxolan-2-yl]methyl 3-methoxybenzoate.
What is the SMILES notation for [(2R,3R,4R)-4-hydroxy-3-(3-methoxybenzoyl)oxy-4-methyl-5-oxooxolan-2-yl]methyl 3-methoxybenzoate?
The canonical SMILES for [(2R,3R,4R)-4-hydroxy-3-(3-methoxybenzoyl)oxy-4-methyl-5-oxooxolan-2-yl]methyl 3-methoxybenzoate is COc1cccc(C(=O)OC[C@H]2OC(=O)[C@](C)(O)[C@@H]2OC(=O)c2cccc(OC)c2)c1.
What is the InChIKey of [(2R,3R,4R)-4-hydroxy-3-(3-methoxybenzoyl)oxy-4-methyl-5-oxooxolan-2-yl]methyl 3-methoxybenzoate?
The InChIKey is QTHMJVRHSCUULS-JBYIUTFZSA-N. The full InChI is InChI=1S/C22H22O9/c1-22(26)18(31-20(24)14-7-5-9-16(11-14)28-3)17(30-21(22)25)12-29-19(23)13-6-4-8-15(10-13)27-2/h4-11,17-18,26H,12H2,1-3H3/t17-,18-,22-/m1/s1.
What are the key properties of [(2R,3R,4R)-4-hydroxy-3-(3-methoxybenzoyl)oxy-4-methyl-5-oxooxolan-2-yl]methyl 3-methoxybenzoate?
[(2R,3R,4R)-4-hydroxy-3-(3-methoxybenzoyl)oxy-4-methyl-5-oxooxolan-2-yl]methyl 3-methoxybenzoate has a molecular weight of 430.41 g/mol, XLogP of 1.76, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R)-4-hydroxy-3-(3-methoxybenzoyl)oxy-4-methyl-5-oxooxolan-2-yl]methyl 3-methoxybenzoate is sourced from PubChem (CID 145100193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).