(3R)-4-(benzenesulfonyl)-2,3-dimethylbutan-2-ol;2-(oxan-2-yloxy)oxane

C22H36O6S — CID 67789294

IUPAC(3R)-4-(benzenesulfonyl)-2,3-dimethylbutan-2-ol;2-(oxan-2-yloxy)oxane
SMILESC1CCC(OC2CCCCO2)OC1.C[C@@H](CS(=O)(=O)c1ccccc1)C(C)(C)O
InChIInChI=1S/C12H18O3S.C10H18O3/c1-10(12(2,3)13)9-16(14,15)11-7-5-4-6-8-11;1-3-7-11-9(5-1)13-10-6-2-4-8-12-10/h4-8,10,13H,9H2,1-3H3;9-10H,1-8H2/t10-;/m0./s1
InChIKeyOIUIMLCEJGCNOM-PPHPATTJSA-N
MW428.59 g/mol
LogP3.92
Rot. Bonds6

About (3R)-4-(benzenesulfonyl)-2,3-dimethylbutan-2-ol;2-(oxan-2-yloxy)oxane

(3R)-4-(benzenesulfonyl)-2,3-dimethylbutan-2-ol;2-(oxan-2-yloxy)oxane (PubChem CID 67789294) has the molecular formula C22H36O6S and a molecular weight of 428.59 g/mol. Its IUPAC name is (3R)-4-(benzenesulfonyl)-2,3-dimethylbutan-2-ol;2-(oxan-2-yloxy)oxane.

Molecular Properties

Compound Name(3R)-4-(benzenesulfonyl)-2,3-dimethylbutan-2-ol;2-(oxan-2-yloxy)oxane
PubChem CID67789294
Molecular FormulaC22H36O6S
Molecular Weight428.59 g/mol
Exact Mass428.22
IUPAC Name(3R)-4-(benzenesulfonyl)-2,3-dimethylbutan-2-ol;2-(oxan-2-yloxy)oxane
SMILESC1CCC(OC2CCCCO2)OC1.C[C@@H](CS(=O)(=O)c1ccccc1)C(C)(C)O
InChIInChI=1S/C12H18O3S.C10H18O3/c1-10(12(2,3)13)9-16(14,15)11-7-5-4-6-8-11;1-3-7-11-9(5-1)13-10-6-2-4-8-12-10/h4-8,10,13H,9H2,1-3H3;9-10H,1-8H2/t10-;/m0./s1
InChIKeyOIUIMLCEJGCNOM-PPHPATTJSA-N
XLogP3.92
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.59
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R)-4-(benzenesulfonyl)-2,3-dimethylbutan-2-ol;2-(oxan-2-yloxy)oxane?
The IUPAC name of (3R)-4-(benzenesulfonyl)-2,3-dimethylbutan-2-ol;2-(oxan-2-yloxy)oxane (CID 67789294) is (3R)-4-(benzenesulfonyl)-2,3-dimethylbutan-2-ol;2-(oxan-2-yloxy)oxane.
What is the SMILES notation for (3R)-4-(benzenesulfonyl)-2,3-dimethylbutan-2-ol;2-(oxan-2-yloxy)oxane?
The canonical SMILES for (3R)-4-(benzenesulfonyl)-2,3-dimethylbutan-2-ol;2-(oxan-2-yloxy)oxane is C1CCC(OC2CCCCO2)OC1.C[C@@H](CS(=O)(=O)c1ccccc1)C(C)(C)O.
What is the InChIKey of (3R)-4-(benzenesulfonyl)-2,3-dimethylbutan-2-ol;2-(oxan-2-yloxy)oxane?
The InChIKey is OIUIMLCEJGCNOM-PPHPATTJSA-N. The full InChI is InChI=1S/C12H18O3S.C10H18O3/c1-10(12(2,3)13)9-16(14,15)11-7-5-4-6-8-11;1-3-7-11-9(5-1)13-10-6-2-4-8-12-10/h4-8,10,13H,9H2,1-3H3;9-10H,1-8H2/t10-;/m0./s1.
What are the key properties of (3R)-4-(benzenesulfonyl)-2,3-dimethylbutan-2-ol;2-(oxan-2-yloxy)oxane?
(3R)-4-(benzenesulfonyl)-2,3-dimethylbutan-2-ol;2-(oxan-2-yloxy)oxane has a molecular weight of 428.59 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-(benzenesulfonyl)-2,3-dimethylbutan-2-ol;2-(oxan-2-yloxy)oxane is sourced from PubChem (CID 67789294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).