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

C23H30O4S — CID 10549117

IUPAC(4S,6S)-2,2-dimethyl-4-[[(R)-(4-methylphenyl)sulfinyl]methyl]-6-(2-phenylmethoxyethyl)-1,3-dioxane
SMILESCc1ccc([S@](=O)C[C@@H]2C[C@H](CCOCc3ccccc3)OC(C)(C)O2)cc1
InChIInChI=1S/C23H30O4S/c1-18-9-11-22(12-10-18)28(24)17-21-15-20(26-23(2,3)27-21)13-14-25-16-19-7-5-4-6-8-19/h4-12,20-21H,13-17H2,1-3H3/t20-,21-,28+/m0/s1
InChIKeyBDMXJZYXOHGGME-YHGPEZAFSA-N
MW402.56 g/mol
LogP4.62
Rot. Bonds8

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

(4S,6S)-2,2-dimethyl-4-[[(R)-(4-methylphenyl)sulfinyl]methyl]-6-(2-phenylmethoxyethyl)-1,3-dioxane (PubChem CID 10549117) has the molecular formula C23H30O4S and a molecular weight of 402.56 g/mol. Its IUPAC name is (4S,6S)-2,2-dimethyl-4-[[(R)-(4-methylphenyl)sulfinyl]methyl]-6-(2-phenylmethoxyethyl)-1,3-dioxane.

Molecular Properties

Compound Name(4S,6S)-2,2-dimethyl-4-[[(R)-(4-methylphenyl)sulfinyl]methyl]-6-(2-phenylmethoxyethyl)-1,3-dioxane
PubChem CID10549117
Molecular FormulaC23H30O4S
Molecular Weight402.56 g/mol
Exact Mass402.19
IUPAC Name(4S,6S)-2,2-dimethyl-4-[[(R)-(4-methylphenyl)sulfinyl]methyl]-6-(2-phenylmethoxyethyl)-1,3-dioxane
SMILESCc1ccc([S@](=O)C[C@@H]2C[C@H](CCOCc3ccccc3)OC(C)(C)O2)cc1
InChIInChI=1S/C23H30O4S/c1-18-9-11-22(12-10-18)28(24)17-21-15-20(26-23(2,3)27-21)13-14-25-16-19-7-5-4-6-8-19/h4-12,20-21H,13-17H2,1-3H3/t20-,21-,28+/m0/s1
InChIKeyBDMXJZYXOHGGME-YHGPEZAFSA-N
XLogP4.62
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.56
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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

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Related Compounds

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
benzyl 2-[(R)-(4-methylphenyl)sulfinyl]acetate
CID 10469386
Zqqpczykpljyiy-cvearbpzsa-
CID 11197672
1-[(2S)-3,3-difluoro-3-phenyl-2-phenylmethoxypropyl]sulfinyl-4-methylbenzene
CID 101624772
1-[(2S)-3,3-difluoro-2-phenylmethoxybutyl]sulfinyl-4-methylbenzene
CID 101624773
(4aR,6R,7S,8S,8aR)-7-butoxy-8-fluoro-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 90443541
2-(4-Ethylsulfanylphenyl)-5-fluoro-5-propyl-1,3-dioxane
CID 118593943
(3aS,6S,7R,7aS)-7-[(4-fluorophenyl)methoxy]-2,2-dimethyl-6-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran
CID 138495537
(3aS,4R,6S,7R,7aS)-4-ethyl-7-[(4-fluorophenyl)methoxy]-2,2-dimethyl-6-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran
CID 158347405
(5R)-3-fluoro-2-(4-methylphenyl)sulfonyl-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolane
CID 173979836

Frequently Asked Questions

What is the IUPAC name of (4S,6S)-2,2-dimethyl-4-[[(R)-(4-methylphenyl)sulfinyl]methyl]-6-(2-phenylmethoxyethyl)-1,3-dioxane?
The IUPAC name of (4S,6S)-2,2-dimethyl-4-[[(R)-(4-methylphenyl)sulfinyl]methyl]-6-(2-phenylmethoxyethyl)-1,3-dioxane (CID 10549117) is (4S,6S)-2,2-dimethyl-4-[[(R)-(4-methylphenyl)sulfinyl]methyl]-6-(2-phenylmethoxyethyl)-1,3-dioxane.
What is the SMILES notation for (4S,6S)-2,2-dimethyl-4-[[(R)-(4-methylphenyl)sulfinyl]methyl]-6-(2-phenylmethoxyethyl)-1,3-dioxane?
The canonical SMILES for (4S,6S)-2,2-dimethyl-4-[[(R)-(4-methylphenyl)sulfinyl]methyl]-6-(2-phenylmethoxyethyl)-1,3-dioxane is Cc1ccc([S@](=O)C[C@@H]2C[C@H](CCOCc3ccccc3)OC(C)(C)O2)cc1.
What is the InChIKey of (4S,6S)-2,2-dimethyl-4-[[(R)-(4-methylphenyl)sulfinyl]methyl]-6-(2-phenylmethoxyethyl)-1,3-dioxane?
The InChIKey is BDMXJZYXOHGGME-YHGPEZAFSA-N. The full InChI is InChI=1S/C23H30O4S/c1-18-9-11-22(12-10-18)28(24)17-21-15-20(26-23(2,3)27-21)13-14-25-16-19-7-5-4-6-8-19/h4-12,20-21H,13-17H2,1-3H3/t20-,21-,28+/m0/s1.
What are the key properties of (4S,6S)-2,2-dimethyl-4-[[(R)-(4-methylphenyl)sulfinyl]methyl]-6-(2-phenylmethoxyethyl)-1,3-dioxane?
(4S,6S)-2,2-dimethyl-4-[[(R)-(4-methylphenyl)sulfinyl]methyl]-6-(2-phenylmethoxyethyl)-1,3-dioxane has a molecular weight of 402.56 g/mol, XLogP of 4.62, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6S)-2,2-dimethyl-4-[[(R)-(4-methylphenyl)sulfinyl]methyl]-6-(2-phenylmethoxyethyl)-1,3-dioxane is sourced from PubChem (CID 10549117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).