[(3R,5R)-3-methoxy-5-(methoxymethyl)oxolan-2-yl]methyl 4-methylbenzoate;4-methylbenzaldehyde

C24H30O6 — CID 142541640

IUPAC[(3R,5R)-3-methoxy-5-(methoxymethyl)oxolan-2-yl]methyl 4-methylbenzoate;4-methylbenzaldehyde
SMILESCOC[C@H]1C[C@@H](OC)C(COC(=O)c2ccc(C)cc2)O1.Cc1ccc(C=O)cc1
InChIInChI=1S/C16H22O5.C8H8O/c1-11-4-6-12(7-5-11)16(17)20-10-15-14(19-3)8-13(21-15)9-18-2;1-7-2-4-8(6-9)5-3-7/h4-7,13-15H,8-10H2,1-3H3;2-6H,1H3/t13-,14-,15?;/m1./s1
InChIKeyRSFKIIUYOSWCHR-XBBYMFKQSA-N
MW414.50 g/mol
LogP3.78
Rot. Bonds7

About [(3R,5R)-3-methoxy-5-(methoxymethyl)oxolan-2-yl]methyl 4-methylbenzoate;4-methylbenzaldehyde

[(3R,5R)-3-methoxy-5-(methoxymethyl)oxolan-2-yl]methyl 4-methylbenzoate;4-methylbenzaldehyde (PubChem CID 142541640) has the molecular formula C24H30O6 and a molecular weight of 414.50 g/mol. Its IUPAC name is [(3R,5R)-3-methoxy-5-(methoxymethyl)oxolan-2-yl]methyl 4-methylbenzoate;4-methylbenzaldehyde.

Molecular Properties

Compound Name[(3R,5R)-3-methoxy-5-(methoxymethyl)oxolan-2-yl]methyl 4-methylbenzoate;4-methylbenzaldehyde
PubChem CID142541640
Molecular FormulaC24H30O6
Molecular Weight414.50 g/mol
Exact Mass414.20
IUPAC Name[(3R,5R)-3-methoxy-5-(methoxymethyl)oxolan-2-yl]methyl 4-methylbenzoate;4-methylbenzaldehyde
SMILESCOC[C@H]1C[C@@H](OC)C(COC(=O)c2ccc(C)cc2)O1.Cc1ccc(C=O)cc1
InChIInChI=1S/C16H22O5.C8H8O/c1-11-4-6-12(7-5-11)16(17)20-10-15-14(19-3)8-13(21-15)9-18-2;1-7-2-4-8(6-9)5-3-7/h4-7,13-15H,8-10H2,1-3H3;2-6H,1H3/t13-,14-,15?;/m1./s1
InChIKeyRSFKIIUYOSWCHR-XBBYMFKQSA-N
XLogP3.78
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.50
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3R)-5-methoxy-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 10992623
[(2R,3S)-5-chloro-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 12907234
[(3R,5S)-5-chloro-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 142409120
[(2R,3S)-3,5-dihydroxyoxolan-2-yl]methyl 4-methylbenzoate
CID 169437438
[(4R,5R)-5-methoxy-4-methylsulfanylcarbothioyloxyoxolan-2-yl]methyl 4-methylbenzoate
CID 144905681
[(2R,3S,5R)-5-carbamothioyl-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 13009532
[(2R,3S,5S)-5-(4-methoxyphenyl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 11431092
[(2R,3R,4R,5S)-5-methoxy-4-(2-methoxyethoxy)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 11144948
[(5R)-5-methoxy-2,5-dihydrofuran-2-yl]methyl 4-methylbenzoate
CID 163794761
[(3R,4S,6R)-6-methoxy-3-methyl-4,5-bis[(4-methylbenzoyl)oxy]oxan-2-yl]methyl 4-methylbenzoate
CID 91256999
[(2R,3S,5R)-5-(4-fluorophenyl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 11247871
[(3S)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 147386319

Frequently Asked Questions

What is the IUPAC name of [(3R,5R)-3-methoxy-5-(methoxymethyl)oxolan-2-yl]methyl 4-methylbenzoate;4-methylbenzaldehyde?
The IUPAC name of [(3R,5R)-3-methoxy-5-(methoxymethyl)oxolan-2-yl]methyl 4-methylbenzoate;4-methylbenzaldehyde (CID 142541640) is [(3R,5R)-3-methoxy-5-(methoxymethyl)oxolan-2-yl]methyl 4-methylbenzoate;4-methylbenzaldehyde.
What is the SMILES notation for [(3R,5R)-3-methoxy-5-(methoxymethyl)oxolan-2-yl]methyl 4-methylbenzoate;4-methylbenzaldehyde?
The canonical SMILES for [(3R,5R)-3-methoxy-5-(methoxymethyl)oxolan-2-yl]methyl 4-methylbenzoate;4-methylbenzaldehyde is COC[C@H]1C[C@@H](OC)C(COC(=O)c2ccc(C)cc2)O1.Cc1ccc(C=O)cc1.
What is the InChIKey of [(3R,5R)-3-methoxy-5-(methoxymethyl)oxolan-2-yl]methyl 4-methylbenzoate;4-methylbenzaldehyde?
The InChIKey is RSFKIIUYOSWCHR-XBBYMFKQSA-N. The full InChI is InChI=1S/C16H22O5.C8H8O/c1-11-4-6-12(7-5-11)16(17)20-10-15-14(19-3)8-13(21-15)9-18-2;1-7-2-4-8(6-9)5-3-7/h4-7,13-15H,8-10H2,1-3H3;2-6H,1H3/t13-,14-,15?;/m1./s1.
What are the key properties of [(3R,5R)-3-methoxy-5-(methoxymethyl)oxolan-2-yl]methyl 4-methylbenzoate;4-methylbenzaldehyde?
[(3R,5R)-3-methoxy-5-(methoxymethyl)oxolan-2-yl]methyl 4-methylbenzoate;4-methylbenzaldehyde has a molecular weight of 414.50 g/mol, XLogP of 3.78, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5R)-3-methoxy-5-(methoxymethyl)oxolan-2-yl]methyl 4-methylbenzoate;4-methylbenzaldehyde is sourced from PubChem (CID 142541640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).