(3R)-1-[(2R,6S)-6-methyl-1,3-oxathian-2-yl]-3-phenylbutan-1-one

C15H20O2S — CID 134981589

IUPAC(3R)-1-[(2R,6S)-6-methyl-1,3-oxathian-2-yl]-3-phenylbutan-1-one
SMILESC[C@H](CC(=O)[C@@H]1O[C@@H](C)CCS1)c1ccccc1
InChIInChI=1S/C15H20O2S/c1-11(13-6-4-3-5-7-13)10-14(16)15-17-12(2)8-9-18-15/h3-7,11-12,15H,8-10H2,1-2H3/t11-,12+,15-/m1/s1
InChIKeyGDPALXMYRPLTAJ-TYNCELHUSA-N
MW264.39 g/mol
LogP3.62
Rot. Bonds4

About (3R)-1-[(2R,6S)-6-methyl-1,3-oxathian-2-yl]-3-phenylbutan-1-one

(3R)-1-[(2R,6S)-6-methyl-1,3-oxathian-2-yl]-3-phenylbutan-1-one (PubChem CID 134981589) has the molecular formula C15H20O2S and a molecular weight of 264.39 g/mol. Its IUPAC name is (3R)-1-[(2R,6S)-6-methyl-1,3-oxathian-2-yl]-3-phenylbutan-1-one.

Molecular Properties

Compound Name(3R)-1-[(2R,6S)-6-methyl-1,3-oxathian-2-yl]-3-phenylbutan-1-one
PubChem CID134981589
Molecular FormulaC15H20O2S
Molecular Weight264.39 g/mol
Exact Mass264.12
IUPAC Name(3R)-1-[(2R,6S)-6-methyl-1,3-oxathian-2-yl]-3-phenylbutan-1-one
SMILESC[C@H](CC(=O)[C@@H]1O[C@@H](C)CCS1)c1ccccc1
InChIInChI=1S/C15H20O2S/c1-11(13-6-4-3-5-7-13)10-14(16)15-17-12(2)8-9-18-15/h3-7,11-12,15H,8-10H2,1-2H3/t11-,12+,15-/m1/s1
InChIKeyGDPALXMYRPLTAJ-TYNCELHUSA-N
XLogP3.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.39
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(2R,6S)-6-methyl-1,3-oxathian-2-yl]-3-phenylbutan-1-one?
The IUPAC name of (3R)-1-[(2R,6S)-6-methyl-1,3-oxathian-2-yl]-3-phenylbutan-1-one (CID 134981589) is (3R)-1-[(2R,6S)-6-methyl-1,3-oxathian-2-yl]-3-phenylbutan-1-one.
What is the SMILES notation for (3R)-1-[(2R,6S)-6-methyl-1,3-oxathian-2-yl]-3-phenylbutan-1-one?
The canonical SMILES for (3R)-1-[(2R,6S)-6-methyl-1,3-oxathian-2-yl]-3-phenylbutan-1-one is C[C@H](CC(=O)[C@@H]1O[C@@H](C)CCS1)c1ccccc1.
What is the InChIKey of (3R)-1-[(2R,6S)-6-methyl-1,3-oxathian-2-yl]-3-phenylbutan-1-one?
The InChIKey is GDPALXMYRPLTAJ-TYNCELHUSA-N. The full InChI is InChI=1S/C15H20O2S/c1-11(13-6-4-3-5-7-13)10-14(16)15-17-12(2)8-9-18-15/h3-7,11-12,15H,8-10H2,1-2H3/t11-,12+,15-/m1/s1.
What are the key properties of (3R)-1-[(2R,6S)-6-methyl-1,3-oxathian-2-yl]-3-phenylbutan-1-one?
(3R)-1-[(2R,6S)-6-methyl-1,3-oxathian-2-yl]-3-phenylbutan-1-one has a molecular weight of 264.39 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(2R,6S)-6-methyl-1,3-oxathian-2-yl]-3-phenylbutan-1-one is sourced from PubChem (CID 134981589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).