[(2R,3S,5R)-5-methyl-2-[(4-methylphenyl)methoxymethyl]oxolan-3-yl] 4-methylbenzoate

C22H26O4 — CID 170585176

IUPAC[(2R,3S,5R)-5-methyl-2-[(4-methylphenyl)methoxymethyl]oxolan-3-yl] 4-methylbenzoate
SMILESCc1ccc(COC[C@H]2O[C@H](C)C[C@@H]2OC(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C22H26O4/c1-15-4-8-18(9-5-15)13-24-14-21-20(12-17(3)25-21)26-22(23)19-10-6-16(2)7-11-19/h4-11,17,20-21H,12-14H2,1-3H3/t17-,20+,21-/m1/s1
InChIKeyWVBWOFWNROJGFD-JRGCBEDISA-N
MW354.45 g/mol
LogP4.22
Rot. Bonds6

About [(2R,3S,5R)-5-methyl-2-[(4-methylphenyl)methoxymethyl]oxolan-3-yl] 4-methylbenzoate

[(2R,3S,5R)-5-methyl-2-[(4-methylphenyl)methoxymethyl]oxolan-3-yl] 4-methylbenzoate (PubChem CID 170585176) has the molecular formula C22H26O4 and a molecular weight of 354.45 g/mol. Its IUPAC name is [(2R,3S,5R)-5-methyl-2-[(4-methylphenyl)methoxymethyl]oxolan-3-yl] 4-methylbenzoate.

Molecular Properties

Compound Name[(2R,3S,5R)-5-methyl-2-[(4-methylphenyl)methoxymethyl]oxolan-3-yl] 4-methylbenzoate
PubChem CID170585176
Molecular FormulaC22H26O4
Molecular Weight354.45 g/mol
Exact Mass354.18
IUPAC Name[(2R,3S,5R)-5-methyl-2-[(4-methylphenyl)methoxymethyl]oxolan-3-yl] 4-methylbenzoate
SMILESCc1ccc(COC[C@H]2O[C@H](C)C[C@@H]2OC(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C22H26O4/c1-15-4-8-18(9-5-15)13-24-14-21-20(12-17(3)25-21)26-22(23)19-10-6-16(2)7-11-19/h4-11,17,20-21H,12-14H2,1-3H3/t17-,20+,21-/m1/s1
InChIKeyWVBWOFWNROJGFD-JRGCBEDISA-N
XLogP4.22
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(2R,3S,5R)-5-methyl-2-[(4-methylphenyl)methoxymethyl]oxolan-3-yl] 4-methylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-methyl-2-[(4-methylphenyl)methoxymethyl]oxolan-3-yl] 4-methylbenzoate?
The IUPAC name of [(2R,3S,5R)-5-methyl-2-[(4-methylphenyl)methoxymethyl]oxolan-3-yl] 4-methylbenzoate (CID 170585176) is [(2R,3S,5R)-5-methyl-2-[(4-methylphenyl)methoxymethyl]oxolan-3-yl] 4-methylbenzoate.
What is the SMILES notation for [(2R,3S,5R)-5-methyl-2-[(4-methylphenyl)methoxymethyl]oxolan-3-yl] 4-methylbenzoate?
The canonical SMILES for [(2R,3S,5R)-5-methyl-2-[(4-methylphenyl)methoxymethyl]oxolan-3-yl] 4-methylbenzoate is Cc1ccc(COC[C@H]2O[C@H](C)C[C@@H]2OC(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of [(2R,3S,5R)-5-methyl-2-[(4-methylphenyl)methoxymethyl]oxolan-3-yl] 4-methylbenzoate?
The InChIKey is WVBWOFWNROJGFD-JRGCBEDISA-N. The full InChI is InChI=1S/C22H26O4/c1-15-4-8-18(9-5-15)13-24-14-21-20(12-17(3)25-21)26-22(23)19-10-6-16(2)7-11-19/h4-11,17,20-21H,12-14H2,1-3H3/t17-,20+,21-/m1/s1.
What are the key properties of [(2R,3S,5R)-5-methyl-2-[(4-methylphenyl)methoxymethyl]oxolan-3-yl] 4-methylbenzoate?
[(2R,3S,5R)-5-methyl-2-[(4-methylphenyl)methoxymethyl]oxolan-3-yl] 4-methylbenzoate has a molecular weight of 354.45 g/mol, XLogP of 4.22, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-5-methyl-2-[(4-methylphenyl)methoxymethyl]oxolan-3-yl] 4-methylbenzoate is sourced from PubChem (CID 170585176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).