3-[3-[(2R)-1-[3-(2,2-dimethylpropoxy)propylsulfonyl]propan-2-yl]phenoxy]oxolane

C21H34O5S — CID 158639413

IUPAC3-[3-[(2R)-1-[3-(2,2-dimethylpropoxy)propylsulfonyl]propan-2-yl]phenoxy]oxolane
SMILESC[C@@H](CS(=O)(=O)CCCOCC(C)(C)C)c1cccc(OC2CCOC2)c1
InChIInChI=1S/C21H34O5S/c1-17(15-27(22,23)12-6-10-25-16-21(2,3)4)18-7-5-8-19(13-18)26-20-9-11-24-14-20/h5,7-8,13,17,20H,6,9-12,14-16H2,1-4H3/t17-,20?/m0/s1
InChIKeyCQGISBKFAAXBDW-DIMJTDRSSA-N
MW398.57 g/mol
LogP3.83
Rot. Bonds10

About 3-[3-[(2R)-1-[3-(2,2-dimethylpropoxy)propylsulfonyl]propan-2-yl]phenoxy]oxolane

3-[3-[(2R)-1-[3-(2,2-dimethylpropoxy)propylsulfonyl]propan-2-yl]phenoxy]oxolane (PubChem CID 158639413) has the molecular formula C21H34O5S and a molecular weight of 398.57 g/mol. Its IUPAC name is 3-[3-[(2R)-1-[3-(2,2-dimethylpropoxy)propylsulfonyl]propan-2-yl]phenoxy]oxolane.

Molecular Properties

Compound Name3-[3-[(2R)-1-[3-(2,2-dimethylpropoxy)propylsulfonyl]propan-2-yl]phenoxy]oxolane
PubChem CID158639413
Molecular FormulaC21H34O5S
Molecular Weight398.57 g/mol
Exact Mass398.21
IUPAC Name3-[3-[(2R)-1-[3-(2,2-dimethylpropoxy)propylsulfonyl]propan-2-yl]phenoxy]oxolane
SMILESC[C@@H](CS(=O)(=O)CCCOCC(C)(C)C)c1cccc(OC2CCOC2)c1
InChIInChI=1S/C21H34O5S/c1-17(15-27(22,23)12-6-10-25-16-21(2,3)4)18-7-5-8-19(13-18)26-20-9-11-24-14-20/h5,7-8,13,17,20H,6,9-12,14-16H2,1-4H3/t17-,20?/m0/s1
InChIKeyCQGISBKFAAXBDW-DIMJTDRSSA-N
XLogP3.83
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.57
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(2-cyclopropylethoxy)-3-[(2R)-1-[3-(2,2-dimethylpropoxy)propylsulfonyl]propan-2-yl]benzene
CID 158308850
1-[(2S)-butan-2-yl]oxy-3-[(2R)-1-[3-(2,2-dimethylpropoxy)propylsulfonyl]propan-2-yl]benzene
CID 158308849
1-cyclobutyloxy-3-[2-[3-(2,2-dimethylpropoxy)propylsulfonyl]ethyl]benzene;1-cyclopentyloxy-3-[(2R)-1-[3-(2,2-dimethylpropoxy)propylsulfonyl]propan-2-yl]benzene;(3R)-3-(3-cyclopentyloxy-4-fluorophenyl)-1-[3-(2,2-dimethylpropoxy)propylsulfonyl]pentan-3-ol;1-(cyclopropylmethoxy)-3-[2-[3-(2,2-dimethylpropoxy)propylsulfonyl]ethyl]benzene;2-(cyclopropylmethoxy)-4-[2-[3-(2,2-dimethylpropoxy)propylsulfonyl]ethyl]-1-fluorobenzene;2-(cyclopropylmethoxy)-4-[(2R)-1-[3-(2,2-dimethylpropoxy)propylsulfonyl]propan-2-yl]-1-fluorobenzene;1-[3-[(2R)-1-[3-(2,2-dimethylpropoxy)propylsulfonyl]propan-2-yl]phenoxy]-2-methylpropan-2-ol;3-[3-[(2R)-1-[3-(2,2-dimethylpropoxy)propylsulfonyl]propan-2-yl]phenoxy]oxolane
CID 159047241
(1R)-1-[3-[(3R)-oxolan-3-yl]oxyphenyl]ethanamine
CID 67021938
3-(methoxymethoxy)-N-[(1R)-1-[3-(oxan-4-yloxy)phenyl]ethyl]propane-1-sulfonamide
CID 70661427
4-(3-propan-2-ylphenoxy)oxane
CID 126724587
1-[(2R)-1-butylsulfonylpropan-2-yl]-3-(cyclopropylmethoxy)benzene
CID 58218504
3-[3-(oxetan-3-yloxy)phenyl]butanal
CID 117314315
2-[3-(oxan-4-yloxy)phenyl]propanoic acid
CID 115005001
1-[5-[(2R)-2-(3-cyclopentyloxyphenyl)propyl]sulfonylpentyl]pyrimidine-2,4-dione
CID 58218256
2-methyl-2-[3-(oxolan-3-yloxy)phenyl]propan-1-ol
CID 117345312
(1R)-1-[3-(oxan-4-yloxy)phenyl]ethanol
CID 78955112

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(2R)-1-[3-(2,2-dimethylpropoxy)propylsulfonyl]propan-2-yl]phenoxy]oxolane?
The IUPAC name of 3-[3-[(2R)-1-[3-(2,2-dimethylpropoxy)propylsulfonyl]propan-2-yl]phenoxy]oxolane (CID 158639413) is 3-[3-[(2R)-1-[3-(2,2-dimethylpropoxy)propylsulfonyl]propan-2-yl]phenoxy]oxolane.
What is the SMILES notation for 3-[3-[(2R)-1-[3-(2,2-dimethylpropoxy)propylsulfonyl]propan-2-yl]phenoxy]oxolane?
The canonical SMILES for 3-[3-[(2R)-1-[3-(2,2-dimethylpropoxy)propylsulfonyl]propan-2-yl]phenoxy]oxolane is C[C@@H](CS(=O)(=O)CCCOCC(C)(C)C)c1cccc(OC2CCOC2)c1.
What is the InChIKey of 3-[3-[(2R)-1-[3-(2,2-dimethylpropoxy)propylsulfonyl]propan-2-yl]phenoxy]oxolane?
The InChIKey is CQGISBKFAAXBDW-DIMJTDRSSA-N. The full InChI is InChI=1S/C21H34O5S/c1-17(15-27(22,23)12-6-10-25-16-21(2,3)4)18-7-5-8-19(13-18)26-20-9-11-24-14-20/h5,7-8,13,17,20H,6,9-12,14-16H2,1-4H3/t17-,20?/m0/s1.
What are the key properties of 3-[3-[(2R)-1-[3-(2,2-dimethylpropoxy)propylsulfonyl]propan-2-yl]phenoxy]oxolane?
3-[3-[(2R)-1-[3-(2,2-dimethylpropoxy)propylsulfonyl]propan-2-yl]phenoxy]oxolane has a molecular weight of 398.57 g/mol, XLogP of 3.83, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(2R)-1-[3-(2,2-dimethylpropoxy)propylsulfonyl]propan-2-yl]phenoxy]oxolane is sourced from PubChem (CID 158639413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).