3-[(2S,6R)-6-methyl-3-(1-phenylsulfanylethenyl)oxan-2-yl]propyl 2,2-dimethylpropanoate

C22H32O3S — CID 134848933

IUPAC3-[(2S,6R)-6-methyl-3-(1-phenylsulfanylethenyl)oxan-2-yl]propyl 2,2-dimethylpropanoate
SMILESC=C(Sc1ccccc1)C1CC[C@@H](C)O[C@H]1CCCOC(=O)C(C)(C)C
InChIInChI=1S/C22H32O3S/c1-16-13-14-19(17(2)26-18-10-7-6-8-11-18)20(25-16)12-9-15-24-21(23)22(3,4)5/h6-8,10-11,16,19-20H,2,9,12-15H2,1,3-5H3/t16-,19?,20+/m1/s1
InChIKeyXXNCGPGCTZWATI-VBHUFULTSA-N
MW376.56 g/mol
LogP5.85
Rot. Bonds7

About 3-[(2S,6R)-6-methyl-3-(1-phenylsulfanylethenyl)oxan-2-yl]propyl 2,2-dimethylpropanoate

3-[(2S,6R)-6-methyl-3-(1-phenylsulfanylethenyl)oxan-2-yl]propyl 2,2-dimethylpropanoate (PubChem CID 134848933) has the molecular formula C22H32O3S and a molecular weight of 376.56 g/mol. Its IUPAC name is 3-[(2S,6R)-6-methyl-3-(1-phenylsulfanylethenyl)oxan-2-yl]propyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name3-[(2S,6R)-6-methyl-3-(1-phenylsulfanylethenyl)oxan-2-yl]propyl 2,2-dimethylpropanoate
PubChem CID134848933
Molecular FormulaC22H32O3S
Molecular Weight376.56 g/mol
Exact Mass376.21
IUPAC Name3-[(2S,6R)-6-methyl-3-(1-phenylsulfanylethenyl)oxan-2-yl]propyl 2,2-dimethylpropanoate
SMILESC=C(Sc1ccccc1)C1CC[C@@H](C)O[C@H]1CCCOC(=O)C(C)(C)C
InChIInChI=1S/C22H32O3S/c1-16-13-14-19(17(2)26-18-10-7-6-8-11-18)20(25-16)12-9-15-24-21(23)22(3,4)5/h6-8,10-11,16,19-20H,2,9,12-15H2,1,3-5H3/t16-,19?,20+/m1/s1
InChIKeyXXNCGPGCTZWATI-VBHUFULTSA-N
XLogP5.85
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.56
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[(2S,6R)-6-methyl-3-(1-phenylsulfanylethenyl)oxan-2-yl]propyl 2,2-dimethylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S,3R,4S,5R,6R)-6-ethyl-4-fluoro-5-methyl-2-phenylsulfanyloxan-3-yl] acetate
CID 167535474
(6-Ethyl-4-fluoro-5-methyl-2-phenylsulfanyloxan-3-yl) acetate
CID 167656965
(Phenylthio)acetic acid, 4-hexadecyl ester
CID 531734
(Phenylthio)acetic acid, 2-ethylcyclohexyl ester
CID 533053
3-[(2R,5E,8S)-2-methyl-6-phenylsulfanyl-3,4,7,8-tetrahydro-2H-oxocin-8-yl]propyl 2,2-dimethylpropanoate
CID 134848934
(Rs)-1-phenylpropan-2-yl 2-(phenylthio)acetate
CID 169502453
Tridecan-3-yl 2-phenylsulfanylacetate
CID 531678
(Phenylthio)acetic acid, 4-tridecyl ester
CID 531679
(Phenylthio)acetic acid, 5-tridecyl ester
CID 531680
(Phenylthio)acetic acid, 5-tetradecyl ester
CID 531683
(Phenylthio)acetic acid, 3-pentadecyl ester
CID 531684
[(3R,5S)-5-phenylsulfanyl-1,9-dioxaspiro[5.5]undecan-3-yl] acetate
CID 11141821

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,6R)-6-methyl-3-(1-phenylsulfanylethenyl)oxan-2-yl]propyl 2,2-dimethylpropanoate?
The IUPAC name of 3-[(2S,6R)-6-methyl-3-(1-phenylsulfanylethenyl)oxan-2-yl]propyl 2,2-dimethylpropanoate (CID 134848933) is 3-[(2S,6R)-6-methyl-3-(1-phenylsulfanylethenyl)oxan-2-yl]propyl 2,2-dimethylpropanoate.
What is the SMILES notation for 3-[(2S,6R)-6-methyl-3-(1-phenylsulfanylethenyl)oxan-2-yl]propyl 2,2-dimethylpropanoate?
The canonical SMILES for 3-[(2S,6R)-6-methyl-3-(1-phenylsulfanylethenyl)oxan-2-yl]propyl 2,2-dimethylpropanoate is C=C(Sc1ccccc1)C1CC[C@@H](C)O[C@H]1CCCOC(=O)C(C)(C)C.
What is the InChIKey of 3-[(2S,6R)-6-methyl-3-(1-phenylsulfanylethenyl)oxan-2-yl]propyl 2,2-dimethylpropanoate?
The InChIKey is XXNCGPGCTZWATI-VBHUFULTSA-N. The full InChI is InChI=1S/C22H32O3S/c1-16-13-14-19(17(2)26-18-10-7-6-8-11-18)20(25-16)12-9-15-24-21(23)22(3,4)5/h6-8,10-11,16,19-20H,2,9,12-15H2,1,3-5H3/t16-,19?,20+/m1/s1.
What are the key properties of 3-[(2S,6R)-6-methyl-3-(1-phenylsulfanylethenyl)oxan-2-yl]propyl 2,2-dimethylpropanoate?
3-[(2S,6R)-6-methyl-3-(1-phenylsulfanylethenyl)oxan-2-yl]propyl 2,2-dimethylpropanoate has a molecular weight of 376.56 g/mol, XLogP of 5.85, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,6R)-6-methyl-3-(1-phenylsulfanylethenyl)oxan-2-yl]propyl 2,2-dimethylpropanoate is sourced from PubChem (CID 134848933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).