(3R,5S)-5-methyl-3-phenyl-3-propan-2-yloxolan-2-one

C14H18O2 — CID 11344999

IUPAC(3R,5S)-5-methyl-3-phenyl-3-propan-2-yloxolan-2-one
SMILESCC(C)[C@@]1(c2ccccc2)C[C@H](C)OC1=O
InChIInChI=1S/C14H18O2/c1-10(2)14(9-11(3)16-13(14)15)12-7-5-4-6-8-12/h4-8,10-11H,9H2,1-3H3/t11-,14+/m0/s1
InChIKeyJXSLGPUMYGSFST-SMDDNHRTSA-N
MW218.30 g/mol
LogP2.92
Rot. Bonds2

About (3R,5S)-5-methyl-3-phenyl-3-propan-2-yloxolan-2-one

(3R,5S)-5-methyl-3-phenyl-3-propan-2-yloxolan-2-one (PubChem CID 11344999) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is (3R,5S)-5-methyl-3-phenyl-3-propan-2-yloxolan-2-one.

Molecular Properties

Compound Name(3R,5S)-5-methyl-3-phenyl-3-propan-2-yloxolan-2-one
PubChem CID11344999
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Name(3R,5S)-5-methyl-3-phenyl-3-propan-2-yloxolan-2-one
SMILESCC(C)[C@@]1(c2ccccc2)C[C@H](C)OC1=O
InChIInChI=1S/C14H18O2/c1-10(2)14(9-11(3)16-13(14)15)12-7-5-4-6-8-12/h4-8,10-11H,9H2,1-3H3/t11-,14+/m0/s1
InChIKeyJXSLGPUMYGSFST-SMDDNHRTSA-N
XLogP2.92
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R,5S)-5-methyl-3-phenyl-3-propan-2-yloxolan-2-one?
The IUPAC name of (3R,5S)-5-methyl-3-phenyl-3-propan-2-yloxolan-2-one (CID 11344999) is (3R,5S)-5-methyl-3-phenyl-3-propan-2-yloxolan-2-one.
What is the SMILES notation for (3R,5S)-5-methyl-3-phenyl-3-propan-2-yloxolan-2-one?
The canonical SMILES for (3R,5S)-5-methyl-3-phenyl-3-propan-2-yloxolan-2-one is CC(C)[C@@]1(c2ccccc2)C[C@H](C)OC1=O.
What is the InChIKey of (3R,5S)-5-methyl-3-phenyl-3-propan-2-yloxolan-2-one?
The InChIKey is JXSLGPUMYGSFST-SMDDNHRTSA-N. The full InChI is InChI=1S/C14H18O2/c1-10(2)14(9-11(3)16-13(14)15)12-7-5-4-6-8-12/h4-8,10-11H,9H2,1-3H3/t11-,14+/m0/s1.
What are the key properties of (3R,5S)-5-methyl-3-phenyl-3-propan-2-yloxolan-2-one?
(3R,5S)-5-methyl-3-phenyl-3-propan-2-yloxolan-2-one has a molecular weight of 218.30 g/mol, XLogP of 2.92, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-5-methyl-3-phenyl-3-propan-2-yloxolan-2-one is sourced from PubChem (CID 11344999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).