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

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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).