(2S,4S)-4-[(2S,5R)-5-[[(S)-(4-methylphenyl)sulfinyl]methyl]oxolan-2-yl]-2-phenyl-1,3-dioxane

C22H26O4S — CID 139118804

IUPAC(2S,4S)-4-[(2S,5R)-5-[[(S)-(4-methylphenyl)sulfinyl]methyl]oxolan-2-yl]-2-phenyl-1,3-dioxane
SMILESCc1ccc([S@@](=O)C[C@H]2CC[C@@H]([C@@H]3CCO[C@H](c4ccccc4)O3)O2)cc1
InChIInChI=1S/C22H26O4S/c1-16-7-10-19(11-8-16)27(23)15-18-9-12-20(25-18)21-13-14-24-22(26-21)17-5-3-2-4-6-17/h2-8,10-11,18,20-22H,9,12-15H2,1H3/t18-,20+,21+,22+,27+/m1/s1
InChIKeyGRVJKMVVMWKGDZ-IBXFZMBBSA-N
MW386.51 g/mol
LogP4.15
Rot. Bonds5

About (2S,4S)-4-[(2S,5R)-5-[[(S)-(4-methylphenyl)sulfinyl]methyl]oxolan-2-yl]-2-phenyl-1,3-dioxane

(2S,4S)-4-[(2S,5R)-5-[[(S)-(4-methylphenyl)sulfinyl]methyl]oxolan-2-yl]-2-phenyl-1,3-dioxane (PubChem CID 139118804) has the molecular formula C22H26O4S and a molecular weight of 386.51 g/mol. Its IUPAC name is (2S,4S)-4-[(2S,5R)-5-[[(S)-(4-methylphenyl)sulfinyl]methyl]oxolan-2-yl]-2-phenyl-1,3-dioxane.

Molecular Properties

Compound Name(2S,4S)-4-[(2S,5R)-5-[[(S)-(4-methylphenyl)sulfinyl]methyl]oxolan-2-yl]-2-phenyl-1,3-dioxane
PubChem CID139118804
Molecular FormulaC22H26O4S
Molecular Weight386.51 g/mol
Exact Mass386.16
IUPAC Name(2S,4S)-4-[(2S,5R)-5-[[(S)-(4-methylphenyl)sulfinyl]methyl]oxolan-2-yl]-2-phenyl-1,3-dioxane
SMILESCc1ccc([S@@](=O)C[C@H]2CC[C@@H]([C@@H]3CCO[C@H](c4ccccc4)O3)O2)cc1
InChIInChI=1S/C22H26O4S/c1-16-7-10-19(11-8-16)27(23)15-18-9-12-20(25-18)21-13-14-24-22(26-21)17-5-3-2-4-6-17/h2-8,10-11,18,20-22H,9,12-15H2,1H3/t18-,20+,21+,22+,27+/m1/s1
InChIKeyGRVJKMVVMWKGDZ-IBXFZMBBSA-N
XLogP4.15
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.51
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2S,4S)-4-[(2S,5R)-5-[[(S)-(4-methylphenyl)sulfinyl]methyl]oxolan-2-yl]-2-phenyl-1,3-dioxane with MolForge

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Launch Full Analysis

Related Compounds

(2R,4aR,6S,7S,8R,8aR)-7,8-dimethoxy-6-phenyl-2-thiophen-2-yl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 44408790
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
[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzenesulfonate
CID 11618925
[(2R,3R)-5-(1,3-dioxolan-2-yl)-1,2-bis(phenylmethoxy)pentan-3-yl] methanesulfonate
CID 101221974
2,5-dideoxy-2,5-epithio-1,3:4,6-bis-O-[(R)-phenylmethylene]-L-iditol
CID 10066859
(6S,8aR)-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 126757694
Tos(-2)[Tos(-3)][Bn(-4)]6-deoxy-Hex1Me
CID 359618
[4-Fluoro-2-methoxy-5-(phenylmethoxymethyl)oxolan-3-yl] 4-methylbenzenesulfonate
CID 15614353
[(2S,3R,4R,5R)-4-fluoro-2-methoxy-5-(phenylmethoxymethyl)oxolan-3-yl] 4-methylbenzenesulfonate
CID 15614354
(1R,2S,4R,5R)-4-methoxy-2-[(4-methylsulfanylphenyl)methoxy]-6,8-dioxabicyclo[3.2.1]octane
CID 67930755
[(2S,3R,4S,5R)-4-fluoro-2-methoxy-5-(phenylmethoxymethyl)oxolan-3-yl] 4-methylbenzenesulfonate
CID 87728337

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-[(2S,5R)-5-[[(S)-(4-methylphenyl)sulfinyl]methyl]oxolan-2-yl]-2-phenyl-1,3-dioxane?
The IUPAC name of (2S,4S)-4-[(2S,5R)-5-[[(S)-(4-methylphenyl)sulfinyl]methyl]oxolan-2-yl]-2-phenyl-1,3-dioxane (CID 139118804) is (2S,4S)-4-[(2S,5R)-5-[[(S)-(4-methylphenyl)sulfinyl]methyl]oxolan-2-yl]-2-phenyl-1,3-dioxane.
What is the SMILES notation for (2S,4S)-4-[(2S,5R)-5-[[(S)-(4-methylphenyl)sulfinyl]methyl]oxolan-2-yl]-2-phenyl-1,3-dioxane?
The canonical SMILES for (2S,4S)-4-[(2S,5R)-5-[[(S)-(4-methylphenyl)sulfinyl]methyl]oxolan-2-yl]-2-phenyl-1,3-dioxane is Cc1ccc([S@@](=O)C[C@H]2CC[C@@H]([C@@H]3CCO[C@H](c4ccccc4)O3)O2)cc1.
What is the InChIKey of (2S,4S)-4-[(2S,5R)-5-[[(S)-(4-methylphenyl)sulfinyl]methyl]oxolan-2-yl]-2-phenyl-1,3-dioxane?
The InChIKey is GRVJKMVVMWKGDZ-IBXFZMBBSA-N. The full InChI is InChI=1S/C22H26O4S/c1-16-7-10-19(11-8-16)27(23)15-18-9-12-20(25-18)21-13-14-24-22(26-21)17-5-3-2-4-6-17/h2-8,10-11,18,20-22H,9,12-15H2,1H3/t18-,20+,21+,22+,27+/m1/s1.
What are the key properties of (2S,4S)-4-[(2S,5R)-5-[[(S)-(4-methylphenyl)sulfinyl]methyl]oxolan-2-yl]-2-phenyl-1,3-dioxane?
(2S,4S)-4-[(2S,5R)-5-[[(S)-(4-methylphenyl)sulfinyl]methyl]oxolan-2-yl]-2-phenyl-1,3-dioxane has a molecular weight of 386.51 g/mol, XLogP of 4.15, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-[(2S,5R)-5-[[(S)-(4-methylphenyl)sulfinyl]methyl]oxolan-2-yl]-2-phenyl-1,3-dioxane is sourced from PubChem (CID 139118804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).