5-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-methyl-3-(phenylsulfanylmethyl)oxolan-2-ol

C17H24O4S — CID 18716224

IUPAC5-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-methyl-3-(phenylsulfanylmethyl)oxolan-2-ol
SMILESCC1C(CSc2ccccc2)C(O)OC1C1COC(C)(C)O1
InChIInChI=1S/C17H24O4S/c1-11-13(10-22-12-7-5-4-6-8-12)16(18)20-15(11)14-9-19-17(2,3)21-14/h4-8,11,13-16,18H,9-10H2,1-3H3
InChIKeyUWTNKGANTZFEIG-UHFFFAOYSA-N
MW324.44 g/mol
LogP2.90
Rot. Bonds4

About 5-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-methyl-3-(phenylsulfanylmethyl)oxolan-2-ol

5-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-methyl-3-(phenylsulfanylmethyl)oxolan-2-ol (PubChem CID 18716224) has the molecular formula C17H24O4S and a molecular weight of 324.44 g/mol. Its IUPAC name is 5-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-methyl-3-(phenylsulfanylmethyl)oxolan-2-ol.

Molecular Properties

Compound Name5-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-methyl-3-(phenylsulfanylmethyl)oxolan-2-ol
PubChem CID18716224
Molecular FormulaC17H24O4S
Molecular Weight324.44 g/mol
Exact Mass324.14
IUPAC Name5-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-methyl-3-(phenylsulfanylmethyl)oxolan-2-ol
SMILESCC1C(CSc2ccccc2)C(O)OC1C1COC(C)(C)O1
InChIInChI=1S/C17H24O4S/c1-11-13(10-22-12-7-5-4-6-8-12)16(18)20-15(11)14-9-19-17(2,3)21-14/h4-8,11,13-16,18H,9-10H2,1-3H3
InChIKeyUWTNKGANTZFEIG-UHFFFAOYSA-N
XLogP2.90
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.44
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,4R,5R)-2-(benzenesulfonylmethyl)-5-(dimethoxymethyl)-3,4-dimethyloxolan-2-ol
CID 11824127
(2R,4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylsulfanylhept-6-ene-2,4-diol
CID 14167466
(1R)-1-[(5R)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(4-methylphenyl)sulfonylpropan-1-ol
CID 134870729
(4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylsulfanylhept-6-ene-2,4-diol
CID 134879084
(1R,2S,3R)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-(methoxymethoxy)-4-phenylsulfanylbutane-1,3-diol
CID 134879138
(1R,2R,3R,4R,5R)-3-[hydroxy-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-2-ol
CID 134903303
(4S)-4-[(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl]-6-(phenylsulfanylmethyl)-1,3-dioxane
CID 134936782
(2R,4R,5S,6R)-4-[(2S,4R,5R)-5-ethyl-2,4-dimethyl-1,3-dioxolan-4-yl]-2,5-dimethyl-6-[(2S)-1-phenylsulfanylpropan-2-yl]-1,3-dioxane
CID 135048532
(2R,4S,5S,6S)-4-[(2S,4R,5S)-5-ethyl-2,4-dimethyl-1,3-dioxolan-4-yl]-2,5-dimethyl-6-[(2S)-1-phenylsulfanylpropan-2-yl]-1,3-dioxane
CID 135050688
6-S-Benzyl-1,2-O-(1-methylethylidene)-6-thiohexofuranose
CID 298780
4-[4-(Benzenesulfinylmethyl)-5-ethyl-3-methyloxolan-2-yl]-2,2-dimethyl-1,3-dioxolane
CID 18716217
4-[5-Ethyl-3-methyl-4-(phenylsulfanylmethyl)oxolan-2-yl]-2,2-dimethyl-1,3-dioxolane
CID 18716219

Frequently Asked Questions

What is the IUPAC name of 5-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-methyl-3-(phenylsulfanylmethyl)oxolan-2-ol?
The IUPAC name of 5-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-methyl-3-(phenylsulfanylmethyl)oxolan-2-ol (CID 18716224) is 5-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-methyl-3-(phenylsulfanylmethyl)oxolan-2-ol.
What is the SMILES notation for 5-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-methyl-3-(phenylsulfanylmethyl)oxolan-2-ol?
The canonical SMILES for 5-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-methyl-3-(phenylsulfanylmethyl)oxolan-2-ol is CC1C(CSc2ccccc2)C(O)OC1C1COC(C)(C)O1.
What is the InChIKey of 5-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-methyl-3-(phenylsulfanylmethyl)oxolan-2-ol?
The InChIKey is UWTNKGANTZFEIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O4S/c1-11-13(10-22-12-7-5-4-6-8-12)16(18)20-15(11)14-9-19-17(2,3)21-14/h4-8,11,13-16,18H,9-10H2,1-3H3.
What are the key properties of 5-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-methyl-3-(phenylsulfanylmethyl)oxolan-2-ol?
5-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-methyl-3-(phenylsulfanylmethyl)oxolan-2-ol has a molecular weight of 324.44 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-methyl-3-(phenylsulfanylmethyl)oxolan-2-ol is sourced from PubChem (CID 18716224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).