(4R,6R)-2,2-dimethyl-4-[[(S)-(4-methylphenyl)sulfinyl]methyl]-6-(phenylmethoxymethyl)-1,3-dioxane

C22H28O4S — CID 10937975

IUPAC(4R,6R)-2,2-dimethyl-4-[[(S)-(4-methylphenyl)sulfinyl]methyl]-6-(phenylmethoxymethyl)-1,3-dioxane
SMILESCc1ccc([S@@](=O)C[C@H]2C[C@H](COCc3ccccc3)OC(C)(C)O2)cc1
InChIInChI=1S/C22H28O4S/c1-17-9-11-21(12-10-17)27(23)16-20-13-19(25-22(2,3)26-20)15-24-14-18-7-5-4-6-8-18/h4-12,19-20H,13-16H2,1-3H3/t19-,20-,27+/m1/s1
InChIKeyDZSURDJZRZELRI-DVHCVUMVSA-N
MW388.53 g/mol
LogP4.23
Rot. Bonds7

About (4R,6R)-2,2-dimethyl-4-[[(S)-(4-methylphenyl)sulfinyl]methyl]-6-(phenylmethoxymethyl)-1,3-dioxane

(4R,6R)-2,2-dimethyl-4-[[(S)-(4-methylphenyl)sulfinyl]methyl]-6-(phenylmethoxymethyl)-1,3-dioxane (PubChem CID 10937975) has the molecular formula C22H28O4S and a molecular weight of 388.53 g/mol. Its IUPAC name is (4R,6R)-2,2-dimethyl-4-[[(S)-(4-methylphenyl)sulfinyl]methyl]-6-(phenylmethoxymethyl)-1,3-dioxane.

Molecular Properties

Compound Name(4R,6R)-2,2-dimethyl-4-[[(S)-(4-methylphenyl)sulfinyl]methyl]-6-(phenylmethoxymethyl)-1,3-dioxane
PubChem CID10937975
Molecular FormulaC22H28O4S
Molecular Weight388.53 g/mol
Exact Mass388.17
IUPAC Name(4R,6R)-2,2-dimethyl-4-[[(S)-(4-methylphenyl)sulfinyl]methyl]-6-(phenylmethoxymethyl)-1,3-dioxane
SMILESCc1ccc([S@@](=O)C[C@H]2C[C@H](COCc3ccccc3)OC(C)(C)O2)cc1
InChIInChI=1S/C22H28O4S/c1-17-9-11-21(12-10-17)27(23)16-20-13-19(25-22(2,3)26-20)15-24-14-18-7-5-4-6-8-18/h4-12,19-20H,13-16H2,1-3H3/t19-,20-,27+/m1/s1
InChIKeyDZSURDJZRZELRI-DVHCVUMVSA-N
XLogP4.23
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.53
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4R,6R)-2,2-dimethyl-4-[[(S)-(4-methylphenyl)sulfinyl]methyl]-6-(phenylmethoxymethyl)-1,3-dioxane with MolForge

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Related Compounds

(2R,4R,4aS,6S,8aR)-4-[bis(ethylsulfanyl)methyl]-2,6-diphenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine
CID 44588352
(2S,3R,4R,5S,6R)-3,4,5-tris(benzyloxy)-2-methyl-6-(p-tolylthio)tetrahydro-2H-pyran
CID 11071610
Ethyl 2,3,4-tri-O-benzyl-b-L-thiofucopyranoside
CID 10896107
Phenyl 2,3,4-Tri-O-benzyl-1-thio-beta-L-fucopyranoside
CID 10875084
Orthobenzoic acid, p-(methylsulfonyl)-, cyclic ester with 2-(hydroxymethyl)-2-propyl-1,3-propanediol
CID 175738
1-methyl-4-[(E)-3-phenylmethoxyprop-1-enyl]sulfonylbenzene
CID 101696273
2-Phenyl-1,3-dioxan-5-yl 4-methylbenzenesulfonate
CID 3089973
2-Phenyl-2-{1,1,2-trifluoro-2-[(p-tolyl)sulfanyl]ethyl}-1,3-dioxolane
CID 172052528
1,2-Bis(phenylmethoxy)-3-phenylthiopropane
CID 4573537
benzyl 2-[(R)-(4-methylphenyl)sulfinyl]acetate
CID 10469386
2,3,4-Tri-o-benzyl-1-s-ethyl-l-thiofucopyranosid, 98%
CID 4622008
(3R,6R)-2-methyl-3,4,5-tris(phenylmethoxy)-6-phenylsulfanyloxane
CID 134865883

Frequently Asked Questions

What is the IUPAC name of (4R,6R)-2,2-dimethyl-4-[[(S)-(4-methylphenyl)sulfinyl]methyl]-6-(phenylmethoxymethyl)-1,3-dioxane?
The IUPAC name of (4R,6R)-2,2-dimethyl-4-[[(S)-(4-methylphenyl)sulfinyl]methyl]-6-(phenylmethoxymethyl)-1,3-dioxane (CID 10937975) is (4R,6R)-2,2-dimethyl-4-[[(S)-(4-methylphenyl)sulfinyl]methyl]-6-(phenylmethoxymethyl)-1,3-dioxane.
What is the SMILES notation for (4R,6R)-2,2-dimethyl-4-[[(S)-(4-methylphenyl)sulfinyl]methyl]-6-(phenylmethoxymethyl)-1,3-dioxane?
The canonical SMILES for (4R,6R)-2,2-dimethyl-4-[[(S)-(4-methylphenyl)sulfinyl]methyl]-6-(phenylmethoxymethyl)-1,3-dioxane is Cc1ccc([S@@](=O)C[C@H]2C[C@H](COCc3ccccc3)OC(C)(C)O2)cc1.
What is the InChIKey of (4R,6R)-2,2-dimethyl-4-[[(S)-(4-methylphenyl)sulfinyl]methyl]-6-(phenylmethoxymethyl)-1,3-dioxane?
The InChIKey is DZSURDJZRZELRI-DVHCVUMVSA-N. The full InChI is InChI=1S/C22H28O4S/c1-17-9-11-21(12-10-17)27(23)16-20-13-19(25-22(2,3)26-20)15-24-14-18-7-5-4-6-8-18/h4-12,19-20H,13-16H2,1-3H3/t19-,20-,27+/m1/s1.
What are the key properties of (4R,6R)-2,2-dimethyl-4-[[(S)-(4-methylphenyl)sulfinyl]methyl]-6-(phenylmethoxymethyl)-1,3-dioxane?
(4R,6R)-2,2-dimethyl-4-[[(S)-(4-methylphenyl)sulfinyl]methyl]-6-(phenylmethoxymethyl)-1,3-dioxane has a molecular weight of 388.53 g/mol, XLogP of 4.23, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6R)-2,2-dimethyl-4-[[(S)-(4-methylphenyl)sulfinyl]methyl]-6-(phenylmethoxymethyl)-1,3-dioxane is sourced from PubChem (CID 10937975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).