(2S,5S,6S)-6-methoxy-2-methyl-2-(4-phenylphenyl)-5-propylsulfanyloxan-3-one

C22H26O3S — CID 10883168

IUPAC(2S,5S,6S)-6-methoxy-2-methyl-2-(4-phenylphenyl)-5-propylsulfanyloxan-3-one
SMILESCCCS[C@H]1CC(=O)[C@](C)(c2ccc(-c3ccccc3)cc2)O[C@@H]1OC
InChIInChI=1S/C22H26O3S/c1-4-14-26-19-15-20(23)22(2,25-21(19)24-3)18-12-10-17(11-13-18)16-8-6-5-7-9-16/h5-13,19,21H,4,14-15H2,1-3H3/t19-,21-,22-/m0/s1
InChIKeyGWJLBQDAGBAMCL-BVSLBCMMSA-N
MW370.51 g/mol
LogP5.04
Rot. Bonds6

About (2S,5S,6S)-6-methoxy-2-methyl-2-(4-phenylphenyl)-5-propylsulfanyloxan-3-one

(2S,5S,6S)-6-methoxy-2-methyl-2-(4-phenylphenyl)-5-propylsulfanyloxan-3-one (PubChem CID 10883168) has the molecular formula C22H26O3S and a molecular weight of 370.51 g/mol. Its IUPAC name is (2S,5S,6S)-6-methoxy-2-methyl-2-(4-phenylphenyl)-5-propylsulfanyloxan-3-one.

Molecular Properties

Compound Name(2S,5S,6S)-6-methoxy-2-methyl-2-(4-phenylphenyl)-5-propylsulfanyloxan-3-one
PubChem CID10883168
Molecular FormulaC22H26O3S
Molecular Weight370.51 g/mol
Exact Mass370.16
IUPAC Name(2S,5S,6S)-6-methoxy-2-methyl-2-(4-phenylphenyl)-5-propylsulfanyloxan-3-one
SMILESCCCS[C@H]1CC(=O)[C@](C)(c2ccc(-c3ccccc3)cc2)O[C@@H]1OC
InChIInChI=1S/C22H26O3S/c1-4-14-26-19-15-20(23)22(2,25-21(19)24-3)18-12-10-17(11-13-18)16-8-6-5-7-9-16/h5-13,19,21H,4,14-15H2,1-3H3/t19-,21-,22-/m0/s1
InChIKeyGWJLBQDAGBAMCL-BVSLBCMMSA-N
XLogP5.04
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.51
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,5S,6S)-6-methoxy-2-methyl-2-(4-phenylphenyl)-5-propylsulfanyloxan-3-one?
The IUPAC name of (2S,5S,6S)-6-methoxy-2-methyl-2-(4-phenylphenyl)-5-propylsulfanyloxan-3-one (CID 10883168) is (2S,5S,6S)-6-methoxy-2-methyl-2-(4-phenylphenyl)-5-propylsulfanyloxan-3-one.
What is the SMILES notation for (2S,5S,6S)-6-methoxy-2-methyl-2-(4-phenylphenyl)-5-propylsulfanyloxan-3-one?
The canonical SMILES for (2S,5S,6S)-6-methoxy-2-methyl-2-(4-phenylphenyl)-5-propylsulfanyloxan-3-one is CCCS[C@H]1CC(=O)[C@](C)(c2ccc(-c3ccccc3)cc2)O[C@@H]1OC.
What is the InChIKey of (2S,5S,6S)-6-methoxy-2-methyl-2-(4-phenylphenyl)-5-propylsulfanyloxan-3-one?
The InChIKey is GWJLBQDAGBAMCL-BVSLBCMMSA-N. The full InChI is InChI=1S/C22H26O3S/c1-4-14-26-19-15-20(23)22(2,25-21(19)24-3)18-12-10-17(11-13-18)16-8-6-5-7-9-16/h5-13,19,21H,4,14-15H2,1-3H3/t19-,21-,22-/m0/s1.
What are the key properties of (2S,5S,6S)-6-methoxy-2-methyl-2-(4-phenylphenyl)-5-propylsulfanyloxan-3-one?
(2S,5S,6S)-6-methoxy-2-methyl-2-(4-phenylphenyl)-5-propylsulfanyloxan-3-one has a molecular weight of 370.51 g/mol, XLogP of 5.04, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S,6S)-6-methoxy-2-methyl-2-(4-phenylphenyl)-5-propylsulfanyloxan-3-one is sourced from PubChem (CID 10883168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).