(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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Related Compounds

(3S,8S)-3,8-dimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione
CID 706401
5-phenyl-5-propan-2-ylcyclohex-2-ene-1,4-dione
CID 67855248
4-methyl-3,3-diphenyloxetan-2-one
CID 87128562
2,3,5,6-tetramethyl-2,3-diphenyl-1,4-dioxane
CID 154019435
(5S)-5-methyl-3-[[(2S)-oxiran-2-yl]methyl]-3-phenylsulfanyloxolan-2-one
CID 24795590
(1S,4S,6R,9S,10S,11R)-10-hydroxy-11-methyl-10-phenyl-1,9-di(propan-2-yl)-2,8-dioxadispiro[3.1.36.34]dodecane-3,7-dione
CID 10045703
(3S,5S)-3,5-dimethyl-5-phenyloxolan-2-one
CID 11745429
(3S,4S,5R)-4-hydroxy-3,5-dimethyl-4-phenyloxolan-2-one
CID 102254828
2-methyl-4,4-diphenyloxane
CID 152721447
3-[di(propan-2-yl)amino]-3-phenyl-2-benzofuran-1-one
CID 13221616
3-methyl-3-phenyloxolan-2-one
CID 15937425
4-[1-(dimethylamino)ethyl]-3,3-diphenyloxolan-2-one
CID 140784136

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).