(3R,4S,5R)-3,4-dimethyl-5-(2-phenylethyl)oxolan-2-one

C14H18O2 — CID 154722621

IUPAC(3R,4S,5R)-3,4-dimethyl-5-(2-phenylethyl)oxolan-2-one
SMILESC[C@@H]1[C@@H](CCc2ccccc2)OC(=O)[C@@H]1C
InChIInChI=1S/C14H18O2/c1-10-11(2)14(15)16-13(10)9-8-12-6-4-3-5-7-12/h3-7,10-11,13H,8-9H2,1-2H3/t10-,11+,13+/m0/s1
InChIKeyJALFREPJGKFMFE-DMDPSCGWSA-N
MW218.30 g/mol
LogP2.82
Rot. Bonds3

About (3R,4S,5R)-3,4-dimethyl-5-(2-phenylethyl)oxolan-2-one

(3R,4S,5R)-3,4-dimethyl-5-(2-phenylethyl)oxolan-2-one (PubChem CID 154722621) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is (3R,4S,5R)-3,4-dimethyl-5-(2-phenylethyl)oxolan-2-one.

Molecular Properties

Compound Name(3R,4S,5R)-3,4-dimethyl-5-(2-phenylethyl)oxolan-2-one
PubChem CID154722621
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Name(3R,4S,5R)-3,4-dimethyl-5-(2-phenylethyl)oxolan-2-one
SMILESC[C@@H]1[C@@H](CCc2ccccc2)OC(=O)[C@@H]1C
InChIInChI=1S/C14H18O2/c1-10-11(2)14(15)16-13(10)9-8-12-6-4-3-5-7-12/h3-7,10-11,13H,8-9H2,1-2H3/t10-,11+,13+/m0/s1
InChIKeyJALFREPJGKFMFE-DMDPSCGWSA-N
XLogP2.82
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R)-3,4-dimethyl-5-(2-phenylethyl)oxolan-2-one?
The IUPAC name of (3R,4S,5R)-3,4-dimethyl-5-(2-phenylethyl)oxolan-2-one (CID 154722621) is (3R,4S,5R)-3,4-dimethyl-5-(2-phenylethyl)oxolan-2-one.
What is the SMILES notation for (3R,4S,5R)-3,4-dimethyl-5-(2-phenylethyl)oxolan-2-one?
The canonical SMILES for (3R,4S,5R)-3,4-dimethyl-5-(2-phenylethyl)oxolan-2-one is C[C@@H]1[C@@H](CCc2ccccc2)OC(=O)[C@@H]1C.
What is the InChIKey of (3R,4S,5R)-3,4-dimethyl-5-(2-phenylethyl)oxolan-2-one?
The InChIKey is JALFREPJGKFMFE-DMDPSCGWSA-N. The full InChI is InChI=1S/C14H18O2/c1-10-11(2)14(15)16-13(10)9-8-12-6-4-3-5-7-12/h3-7,10-11,13H,8-9H2,1-2H3/t10-,11+,13+/m0/s1.
What are the key properties of (3R,4S,5R)-3,4-dimethyl-5-(2-phenylethyl)oxolan-2-one?
(3R,4S,5R)-3,4-dimethyl-5-(2-phenylethyl)oxolan-2-one has a molecular weight of 218.30 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R)-3,4-dimethyl-5-(2-phenylethyl)oxolan-2-one is sourced from PubChem (CID 154722621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).