(4R,5R)-4-[(2S)-3-(benzenesulfonyl)-2-methylpropyl]-2,2-dimethyl-5-propan-2-yl-1,3-dioxolane

C18H28O4S — CID 10936738

IUPAC(4R,5R)-4-[(2S)-3-(benzenesulfonyl)-2-methylpropyl]-2,2-dimethyl-5-propan-2-yl-1,3-dioxolane
SMILESCC(C)[C@H]1OC(C)(C)O[C@@H]1C[C@H](C)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C18H28O4S/c1-13(2)17-16(21-18(4,5)22-17)11-14(3)12-23(19,20)15-9-7-6-8-10-15/h6-10,13-14,16-17H,11-12H2,1-5H3/t14-,16+,17+/m0/s1
InChIKeyQBBLUNUTJBEJDL-USXIJHARSA-N
MW340.49 g/mol
LogP3.66
Rot. Bonds6

About (4R,5R)-4-[(2S)-3-(benzenesulfonyl)-2-methylpropyl]-2,2-dimethyl-5-propan-2-yl-1,3-dioxolane

(4R,5R)-4-[(2S)-3-(benzenesulfonyl)-2-methylpropyl]-2,2-dimethyl-5-propan-2-yl-1,3-dioxolane (PubChem CID 10936738) has the molecular formula C18H28O4S and a molecular weight of 340.49 g/mol. Its IUPAC name is (4R,5R)-4-[(2S)-3-(benzenesulfonyl)-2-methylpropyl]-2,2-dimethyl-5-propan-2-yl-1,3-dioxolane.

Molecular Properties

Compound Name(4R,5R)-4-[(2S)-3-(benzenesulfonyl)-2-methylpropyl]-2,2-dimethyl-5-propan-2-yl-1,3-dioxolane
PubChem CID10936738
Molecular FormulaC18H28O4S
Molecular Weight340.49 g/mol
Exact Mass340.17
IUPAC Name(4R,5R)-4-[(2S)-3-(benzenesulfonyl)-2-methylpropyl]-2,2-dimethyl-5-propan-2-yl-1,3-dioxolane
SMILESCC(C)[C@H]1OC(C)(C)O[C@@H]1C[C@H](C)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C18H28O4S/c1-13(2)17-16(21-18(4,5)22-17)11-14(3)12-23(19,20)15-9-7-6-8-10-15/h6-10,13-14,16-17H,11-12H2,1-5H3/t14-,16+,17+/m0/s1
InChIKeyQBBLUNUTJBEJDL-USXIJHARSA-N
XLogP3.66
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.49
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4R,5R)-4-[(2S)-3-(benzenesulfonyl)-2-methylpropyl]-2,2-dimethyl-5-propan-2-yl-1,3-dioxolane with MolForge

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Related Compounds

2-[3-(Benzenesulfonyl)propyl]-1,3-dioxolane
CID 11118676
6-(Benzenesulfonylmethyl)-6-methyl-3,3-dipentyl-1,2,4-trioxane
CID 71597311
2,2,4,7a-Tetramethyl-6-(phenylsulfonyl)-3a,4,5,7a-tetrahydrobenzo[d][1,3]dioxole
CID 85341584
(3R,4R,5R)-2-(benzenesulfonylmethyl)-5-(dimethoxymethyl)-3,4-dimethyloxolan-2-ol
CID 11824127
2-[2-(4-Methylbenzene-1-sulfonyl)ethyl]-1,3-dioxolane
CID 12538998
3-Propan-2-yl-2-[2-(trifluoromethyl)phenyl]sulfonyl-5,8-dioxaspiro[3.4]octane
CID 67054905
(4S)-4-[(E)-3-(benzenesulfonyl)prop-1-enyl]-2,2-dimethyl-1,3-dioxolane
CID 10902077
2-[(3S)-4-(benzenesulfonyl)-2,3-dimethylbutan-2-yl]oxyoxolane
CID 13964866
[(2R,3S)-3-(methoxymethoxy)-2,4-dimethylpentyl]sulfonylbenzene
CID 10425254
(2R,4R)-6-(benzenesulfonylmethyl)-4-methyl-2-propan-2-yloxy-3,4-dihydro-2H-pyran
CID 11109689
(2S)-6-[1-(benzenesulfonyl)-2-methylpropan-2-yl]-2-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]-3,4-dihydro-2H-pyran
CID 11327296
[(2R)-4-(benzenesulfonyl)-1-ethoxycarbonyloxybutan-2-yl] ethyl carbonate
CID 11337799

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-4-[(2S)-3-(benzenesulfonyl)-2-methylpropyl]-2,2-dimethyl-5-propan-2-yl-1,3-dioxolane?
The IUPAC name of (4R,5R)-4-[(2S)-3-(benzenesulfonyl)-2-methylpropyl]-2,2-dimethyl-5-propan-2-yl-1,3-dioxolane (CID 10936738) is (4R,5R)-4-[(2S)-3-(benzenesulfonyl)-2-methylpropyl]-2,2-dimethyl-5-propan-2-yl-1,3-dioxolane.
What is the SMILES notation for (4R,5R)-4-[(2S)-3-(benzenesulfonyl)-2-methylpropyl]-2,2-dimethyl-5-propan-2-yl-1,3-dioxolane?
The canonical SMILES for (4R,5R)-4-[(2S)-3-(benzenesulfonyl)-2-methylpropyl]-2,2-dimethyl-5-propan-2-yl-1,3-dioxolane is CC(C)[C@H]1OC(C)(C)O[C@@H]1C[C@H](C)CS(=O)(=O)c1ccccc1.
What is the InChIKey of (4R,5R)-4-[(2S)-3-(benzenesulfonyl)-2-methylpropyl]-2,2-dimethyl-5-propan-2-yl-1,3-dioxolane?
The InChIKey is QBBLUNUTJBEJDL-USXIJHARSA-N. The full InChI is InChI=1S/C18H28O4S/c1-13(2)17-16(21-18(4,5)22-17)11-14(3)12-23(19,20)15-9-7-6-8-10-15/h6-10,13-14,16-17H,11-12H2,1-5H3/t14-,16+,17+/m0/s1.
What are the key properties of (4R,5R)-4-[(2S)-3-(benzenesulfonyl)-2-methylpropyl]-2,2-dimethyl-5-propan-2-yl-1,3-dioxolane?
(4R,5R)-4-[(2S)-3-(benzenesulfonyl)-2-methylpropyl]-2,2-dimethyl-5-propan-2-yl-1,3-dioxolane has a molecular weight of 340.49 g/mol, XLogP of 3.66, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-4-[(2S)-3-(benzenesulfonyl)-2-methylpropyl]-2,2-dimethyl-5-propan-2-yl-1,3-dioxolane is sourced from PubChem (CID 10936738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).