benzyl (2S,3R)-2-[(2S,3R)-3-butyloxiran-2-yl]-3-hydroxy-3-phenylpropanoate

C22H26O4 — CID 146168772

IUPACbenzyl (2S,3R)-2-[(2S,3R)-3-butyloxiran-2-yl]-3-hydroxy-3-phenylpropanoate
SMILESCCCC[C@H]1O[C@H]1[C@@H](C(=O)OCc1ccccc1)[C@@H](O)c1ccccc1
InChIInChI=1S/C22H26O4/c1-2-3-14-18-21(26-18)19(20(23)17-12-8-5-9-13-17)22(24)25-15-16-10-6-4-7-11-16/h4-13,18-21,23H,2-3,14-15H2,1H3/t18-,19+,20+,21-/m1/s1
InChIKeyLDGNKFKEXYBRRY-IVAOSVALSA-N
MW354.45 g/mol
LogP4.04
Rot. Bonds9

About benzyl (2S,3R)-2-[(2S,3R)-3-butyloxiran-2-yl]-3-hydroxy-3-phenylpropanoate

benzyl (2S,3R)-2-[(2S,3R)-3-butyloxiran-2-yl]-3-hydroxy-3-phenylpropanoate (PubChem CID 146168772) has the molecular formula C22H26O4 and a molecular weight of 354.45 g/mol. Its IUPAC name is benzyl (2S,3R)-2-[(2S,3R)-3-butyloxiran-2-yl]-3-hydroxy-3-phenylpropanoate.

Molecular Properties

Compound Namebenzyl (2S,3R)-2-[(2S,3R)-3-butyloxiran-2-yl]-3-hydroxy-3-phenylpropanoate
PubChem CID146168772
Molecular FormulaC22H26O4
Molecular Weight354.45 g/mol
Exact Mass354.18
IUPAC Namebenzyl (2S,3R)-2-[(2S,3R)-3-butyloxiran-2-yl]-3-hydroxy-3-phenylpropanoate
SMILESCCCC[C@H]1O[C@H]1[C@@H](C(=O)OCc1ccccc1)[C@@H](O)c1ccccc1
InChIInChI=1S/C22H26O4/c1-2-3-14-18-21(26-18)19(20(23)17-12-8-5-9-13-17)22(24)25-15-16-10-6-4-7-11-16/h4-13,18-21,23H,2-3,14-15H2,1H3/t18-,19+,20+,21-/m1/s1
InChIKeyLDGNKFKEXYBRRY-IVAOSVALSA-N
XLogP4.04
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S,3R)-2-[(2S,3R)-3-butyloxiran-2-yl]-3-hydroxy-3-phenylpropanoate?
The IUPAC name of benzyl (2S,3R)-2-[(2S,3R)-3-butyloxiran-2-yl]-3-hydroxy-3-phenylpropanoate (CID 146168772) is benzyl (2S,3R)-2-[(2S,3R)-3-butyloxiran-2-yl]-3-hydroxy-3-phenylpropanoate.
What is the SMILES notation for benzyl (2S,3R)-2-[(2S,3R)-3-butyloxiran-2-yl]-3-hydroxy-3-phenylpropanoate?
The canonical SMILES for benzyl (2S,3R)-2-[(2S,3R)-3-butyloxiran-2-yl]-3-hydroxy-3-phenylpropanoate is CCCC[C@H]1O[C@H]1[C@@H](C(=O)OCc1ccccc1)[C@@H](O)c1ccccc1.
What is the InChIKey of benzyl (2S,3R)-2-[(2S,3R)-3-butyloxiran-2-yl]-3-hydroxy-3-phenylpropanoate?
The InChIKey is LDGNKFKEXYBRRY-IVAOSVALSA-N. The full InChI is InChI=1S/C22H26O4/c1-2-3-14-18-21(26-18)19(20(23)17-12-8-5-9-13-17)22(24)25-15-16-10-6-4-7-11-16/h4-13,18-21,23H,2-3,14-15H2,1H3/t18-,19+,20+,21-/m1/s1.
What are the key properties of benzyl (2S,3R)-2-[(2S,3R)-3-butyloxiran-2-yl]-3-hydroxy-3-phenylpropanoate?
benzyl (2S,3R)-2-[(2S,3R)-3-butyloxiran-2-yl]-3-hydroxy-3-phenylpropanoate has a molecular weight of 354.45 g/mol, XLogP of 4.04, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,3R)-2-[(2S,3R)-3-butyloxiran-2-yl]-3-hydroxy-3-phenylpropanoate is sourced from PubChem (CID 146168772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).