methyl (2R)-2-[(3R,4S,5S)-5-butyl-4-hydroxy-2-oxooxolan-3-yl]-3-phenylpropanoate

C18H24O5 — CID 70604580

IUPACmethyl (2R)-2-[(3R,4S,5S)-5-butyl-4-hydroxy-2-oxooxolan-3-yl]-3-phenylpropanoate
SMILESCCCC[C@@H]1OC(=O)[C@H]([C@@H](Cc2ccccc2)C(=O)OC)[C@@H]1O
InChIInChI=1S/C18H24O5/c1-3-4-10-14-16(19)15(18(21)23-14)13(17(20)22-2)11-12-8-6-5-7-9-12/h5-9,13-16,19H,3-4,10-11H2,1-2H3/t13-,14+,15-,16-/m1/s1
InChIKeyZZLQMXLLGGLJEI-QKPAOTATSA-N
MW320.38 g/mol
LogP2.11
Rot. Bonds7

About methyl (2R)-2-[(3R,4S,5S)-5-butyl-4-hydroxy-2-oxooxolan-3-yl]-3-phenylpropanoate

methyl (2R)-2-[(3R,4S,5S)-5-butyl-4-hydroxy-2-oxooxolan-3-yl]-3-phenylpropanoate (PubChem CID 70604580) has the molecular formula C18H24O5 and a molecular weight of 320.38 g/mol. Its IUPAC name is methyl (2R)-2-[(3R,4S,5S)-5-butyl-4-hydroxy-2-oxooxolan-3-yl]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[(3R,4S,5S)-5-butyl-4-hydroxy-2-oxooxolan-3-yl]-3-phenylpropanoate
PubChem CID70604580
Molecular FormulaC18H24O5
Molecular Weight320.38 g/mol
Exact Mass320.16
IUPAC Namemethyl (2R)-2-[(3R,4S,5S)-5-butyl-4-hydroxy-2-oxooxolan-3-yl]-3-phenylpropanoate
SMILESCCCC[C@@H]1OC(=O)[C@H]([C@@H](Cc2ccccc2)C(=O)OC)[C@@H]1O
InChIInChI=1S/C18H24O5/c1-3-4-10-14-16(19)15(18(21)23-14)13(17(20)22-2)11-12-8-6-5-7-9-12/h5-9,13-16,19H,3-4,10-11H2,1-2H3/t13-,14+,15-,16-/m1/s1
InChIKeyZZLQMXLLGGLJEI-QKPAOTATSA-N
XLogP2.11
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.38
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[(3R,4S,5S)-5-butyl-4-hydroxy-2-oxooxolan-3-yl]-3-phenylpropanoate?
The IUPAC name of methyl (2R)-2-[(3R,4S,5S)-5-butyl-4-hydroxy-2-oxooxolan-3-yl]-3-phenylpropanoate (CID 70604580) is methyl (2R)-2-[(3R,4S,5S)-5-butyl-4-hydroxy-2-oxooxolan-3-yl]-3-phenylpropanoate.
What is the SMILES notation for methyl (2R)-2-[(3R,4S,5S)-5-butyl-4-hydroxy-2-oxooxolan-3-yl]-3-phenylpropanoate?
The canonical SMILES for methyl (2R)-2-[(3R,4S,5S)-5-butyl-4-hydroxy-2-oxooxolan-3-yl]-3-phenylpropanoate is CCCC[C@@H]1OC(=O)[C@H]([C@@H](Cc2ccccc2)C(=O)OC)[C@@H]1O.
What is the InChIKey of methyl (2R)-2-[(3R,4S,5S)-5-butyl-4-hydroxy-2-oxooxolan-3-yl]-3-phenylpropanoate?
The InChIKey is ZZLQMXLLGGLJEI-QKPAOTATSA-N. The full InChI is InChI=1S/C18H24O5/c1-3-4-10-14-16(19)15(18(21)23-14)13(17(20)22-2)11-12-8-6-5-7-9-12/h5-9,13-16,19H,3-4,10-11H2,1-2H3/t13-,14+,15-,16-/m1/s1.
What are the key properties of methyl (2R)-2-[(3R,4S,5S)-5-butyl-4-hydroxy-2-oxooxolan-3-yl]-3-phenylpropanoate?
methyl (2R)-2-[(3R,4S,5S)-5-butyl-4-hydroxy-2-oxooxolan-3-yl]-3-phenylpropanoate has a molecular weight of 320.38 g/mol, XLogP of 2.11, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[(3R,4S,5S)-5-butyl-4-hydroxy-2-oxooxolan-3-yl]-3-phenylpropanoate is sourced from PubChem (CID 70604580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).