methyl 2-[(2S,4R,6R)-6-benzyl-4-methoxyoxan-2-yl]-2-methylpropanoate

C18H26O4 — CID 101436530

IUPACmethyl 2-[(2S,4R,6R)-6-benzyl-4-methoxyoxan-2-yl]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)[C@@H]1C[C@H](OC)C[C@@H](Cc2ccccc2)O1
InChIInChI=1S/C18H26O4/c1-18(2,17(19)21-4)16-12-14(20-3)11-15(22-16)10-13-8-6-5-7-9-13/h5-9,14-16H,10-12H2,1-4H3/t14-,15-,16+/m1/s1
InChIKeyWFFDAQROIVVWJU-OAGGEKHMSA-N
MW306.40 g/mol
LogP2.99
Rot. Bonds5

About methyl 2-[(2S,4R,6R)-6-benzyl-4-methoxyoxan-2-yl]-2-methylpropanoate

methyl 2-[(2S,4R,6R)-6-benzyl-4-methoxyoxan-2-yl]-2-methylpropanoate (PubChem CID 101436530) has the molecular formula C18H26O4 and a molecular weight of 306.40 g/mol. Its IUPAC name is methyl 2-[(2S,4R,6R)-6-benzyl-4-methoxyoxan-2-yl]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-[(2S,4R,6R)-6-benzyl-4-methoxyoxan-2-yl]-2-methylpropanoate
PubChem CID101436530
Molecular FormulaC18H26O4
Molecular Weight306.40 g/mol
Exact Mass306.18
IUPAC Namemethyl 2-[(2S,4R,6R)-6-benzyl-4-methoxyoxan-2-yl]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)[C@@H]1C[C@H](OC)C[C@@H](Cc2ccccc2)O1
InChIInChI=1S/C18H26O4/c1-18(2,17(19)21-4)16-12-14(20-3)11-15(22-16)10-13-8-6-5-7-9-13/h5-9,14-16H,10-12H2,1-4H3/t14-,15-,16+/m1/s1
InChIKeyWFFDAQROIVVWJU-OAGGEKHMSA-N
XLogP2.99
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.40
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 2-[(2S,4R,6R)-6-benzyl-4-methoxyoxan-2-yl]-2-methylpropanoate with MolForge

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Related Compounds

N-[(2S,6R)-2,6-dibenzyloxan-4-yl]acetamide
CID 50960068
2-O-benzyl 1-O-methyl (1R,2R,4R)-4-methoxycyclopentane-1,2-dicarboxylate
CID 153256212
methyl (2R)-2-methoxy-2-methyl-3-phenylpropanoate
CID 57421207
trans-methyl (1R,2R)-2-benzylcyclopropane-1-carboxylate
CID 71409329
methyl (2R)-2-hydroxy-2-methyl-3-phenylpropanoate
CID 101122198
2-[(2S,4S,6S)-4-methoxy-6-phenylsulfanyloxan-2-yl]acetic acid
CID 100971404
methyl 2-(1-benzylpiperidin-4-yl)oxy-2-methylpropanoate
CID 155390510
dimethyl (2S,4R)-1-benzylazetidine-2,4-dicarboxylate
CID 14654381
methyl 2-(benzylamino)-2-methylpropanoate
CID 12707382
2-benzyl-N-tert-butyl-6-methylmorpholine-4-carboxamide
CID 110746739
(4R,6R)-2,6-dibenzyl-4-methoxyoxane-2-carbonitrile
CID 101457570
N-[(2S,4R,6S)-2-benzyl-6-(1-tert-butyl-3,5-dimethylpyrazol-4-yl)oxan-4-yl]acetamide
CID 50958700

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S,4R,6R)-6-benzyl-4-methoxyoxan-2-yl]-2-methylpropanoate?
The IUPAC name of methyl 2-[(2S,4R,6R)-6-benzyl-4-methoxyoxan-2-yl]-2-methylpropanoate (CID 101436530) is methyl 2-[(2S,4R,6R)-6-benzyl-4-methoxyoxan-2-yl]-2-methylpropanoate.
What is the SMILES notation for methyl 2-[(2S,4R,6R)-6-benzyl-4-methoxyoxan-2-yl]-2-methylpropanoate?
The canonical SMILES for methyl 2-[(2S,4R,6R)-6-benzyl-4-methoxyoxan-2-yl]-2-methylpropanoate is COC(=O)C(C)(C)[C@@H]1C[C@H](OC)C[C@@H](Cc2ccccc2)O1.
What is the InChIKey of methyl 2-[(2S,4R,6R)-6-benzyl-4-methoxyoxan-2-yl]-2-methylpropanoate?
The InChIKey is WFFDAQROIVVWJU-OAGGEKHMSA-N. The full InChI is InChI=1S/C18H26O4/c1-18(2,17(19)21-4)16-12-14(20-3)11-15(22-16)10-13-8-6-5-7-9-13/h5-9,14-16H,10-12H2,1-4H3/t14-,15-,16+/m1/s1.
What are the key properties of methyl 2-[(2S,4R,6R)-6-benzyl-4-methoxyoxan-2-yl]-2-methylpropanoate?
methyl 2-[(2S,4R,6R)-6-benzyl-4-methoxyoxan-2-yl]-2-methylpropanoate has a molecular weight of 306.40 g/mol, XLogP of 2.99, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S,4R,6R)-6-benzyl-4-methoxyoxan-2-yl]-2-methylpropanoate is sourced from PubChem (CID 101436530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).