methyl 2-[(4R,6S)-2,2-dimethyl-6-[(4-methylphenyl)sulfinylmethyl]-1,3-dioxan-4-yl]acetate

C17H24O5S — CID 100993064

IUPACmethyl 2-[(4R,6S)-2,2-dimethyl-6-[(4-methylphenyl)sulfinylmethyl]-1,3-dioxan-4-yl]acetate
SMILESCOC(=O)C[C@H]1C[C@@H](CS(=O)c2ccc(C)cc2)OC(C)(C)O1
InChIInChI=1S/C17H24O5S/c1-12-5-7-15(8-6-12)23(19)11-14-9-13(10-16(18)20-4)21-17(2,3)22-14/h5-8,13-14H,9-11H2,1-4H3/t13-,14+,23?/m1/s1
InChIKeyBRNQTSYAORIKFW-SAXCZAFJSA-N
MW340.44 g/mol
LogP2.58
Rot. Bonds5

About methyl 2-[(4R,6S)-2,2-dimethyl-6-[(4-methylphenyl)sulfinylmethyl]-1,3-dioxan-4-yl]acetate

methyl 2-[(4R,6S)-2,2-dimethyl-6-[(4-methylphenyl)sulfinylmethyl]-1,3-dioxan-4-yl]acetate (PubChem CID 100993064) has the molecular formula C17H24O5S and a molecular weight of 340.44 g/mol. Its IUPAC name is methyl 2-[(4R,6S)-2,2-dimethyl-6-[(4-methylphenyl)sulfinylmethyl]-1,3-dioxan-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(4R,6S)-2,2-dimethyl-6-[(4-methylphenyl)sulfinylmethyl]-1,3-dioxan-4-yl]acetate
PubChem CID100993064
Molecular FormulaC17H24O5S
Molecular Weight340.44 g/mol
Exact Mass340.13
IUPAC Namemethyl 2-[(4R,6S)-2,2-dimethyl-6-[(4-methylphenyl)sulfinylmethyl]-1,3-dioxan-4-yl]acetate
SMILESCOC(=O)C[C@H]1C[C@@H](CS(=O)c2ccc(C)cc2)OC(C)(C)O1
InChIInChI=1S/C17H24O5S/c1-12-5-7-15(8-6-12)23(19)11-14-9-13(10-16(18)20-4)21-17(2,3)22-14/h5-8,13-14H,9-11H2,1-4H3/t13-,14+,23?/m1/s1
InChIKeyBRNQTSYAORIKFW-SAXCZAFJSA-N
XLogP2.58
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.44
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2-[(4R,6S)-2,2-dimethyl-6-[(4-methylphenyl)sulfinylmethyl]-1,3-dioxan-4-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

dimethyl 2-[(1R,3S,4R,5S)-3-methoxy-5-(4-methylphenyl)sulfonyl-2-oxabicyclo[3.1.0]hexan-4-yl]propanedioate
CID 23727254
methyl 2-[(1R,3R,4S,5S)-3-methoxy-5-(4-methylphenyl)sulfonyl-2-oxabicyclo[3.1.0]hexan-4-yl]acetate
CID 23727335
(2R)-2-[(2R,6R)-6-methyloxan-2-yl]-2-[(S)-(4-methylphenyl)sulfinyl]acetic acid
CID 134916899
(2S)-2-[(2R,6R)-6-methyloxan-2-yl]-2-[(S)-(4-methylphenyl)sulfinyl]acetic acid
CID 134917165
(1R,4S)-8,8-dimethoxy-4-(4-methylphenyl)sulfinyl-2-oxabicyclo[2.2.2]oct-5-en-3-one
CID 134921224
ethyl (3R)-2-(benzenesulfonyl)-4-methyl-3-[(2R,6S)-6-methyloxan-2-yl]oxypentanoate
CID 134970832
tert-butyl (3S,5R)-3-hydroxy-2-[(S)-(4-methylphenyl)sulfinyl]-5-(oxan-2-yloxy)hexadecanoate
CID 134990495
ethyl (3R)-2-(benzenesulfonyl)-4-methyl-3-[(6S)-6-methyloxan-2-yl]oxypentanoate
CID 134999995
ethyl (3R)-2-(benzenesulfonyl)-3-cyclohexyl-3-[(6S)-6-methyloxan-2-yl]oxypropanoate
CID 135000565
ethyl 2-[(2R,4S,6R)-6-methyl-4-(4-methylphenyl)sulfonyloxyoxan-2-yl]acetate
CID 138968442
ethyl 2-[(2R,4S)-4-(4-methylphenyl)sulfonyloxyoxan-2-yl]acetate
CID 138968512
4'-Methylphenyl-1-sulfone-galactoside, tetraacetate
CID 540072

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4R,6S)-2,2-dimethyl-6-[(4-methylphenyl)sulfinylmethyl]-1,3-dioxan-4-yl]acetate?
The IUPAC name of methyl 2-[(4R,6S)-2,2-dimethyl-6-[(4-methylphenyl)sulfinylmethyl]-1,3-dioxan-4-yl]acetate (CID 100993064) is methyl 2-[(4R,6S)-2,2-dimethyl-6-[(4-methylphenyl)sulfinylmethyl]-1,3-dioxan-4-yl]acetate.
What is the SMILES notation for methyl 2-[(4R,6S)-2,2-dimethyl-6-[(4-methylphenyl)sulfinylmethyl]-1,3-dioxan-4-yl]acetate?
The canonical SMILES for methyl 2-[(4R,6S)-2,2-dimethyl-6-[(4-methylphenyl)sulfinylmethyl]-1,3-dioxan-4-yl]acetate is COC(=O)C[C@H]1C[C@@H](CS(=O)c2ccc(C)cc2)OC(C)(C)O1.
What is the InChIKey of methyl 2-[(4R,6S)-2,2-dimethyl-6-[(4-methylphenyl)sulfinylmethyl]-1,3-dioxan-4-yl]acetate?
The InChIKey is BRNQTSYAORIKFW-SAXCZAFJSA-N. The full InChI is InChI=1S/C17H24O5S/c1-12-5-7-15(8-6-12)23(19)11-14-9-13(10-16(18)20-4)21-17(2,3)22-14/h5-8,13-14H,9-11H2,1-4H3/t13-,14+,23?/m1/s1.
What are the key properties of methyl 2-[(4R,6S)-2,2-dimethyl-6-[(4-methylphenyl)sulfinylmethyl]-1,3-dioxan-4-yl]acetate?
methyl 2-[(4R,6S)-2,2-dimethyl-6-[(4-methylphenyl)sulfinylmethyl]-1,3-dioxan-4-yl]acetate has a molecular weight of 340.44 g/mol, XLogP of 2.58, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4R,6S)-2,2-dimethyl-6-[(4-methylphenyl)sulfinylmethyl]-1,3-dioxan-4-yl]acetate is sourced from PubChem (CID 100993064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).