(4R)-2-(4-methoxyphenyl)-4-methyl-4-[(2R,3R)-3-[(4-methylphenyl)sulfonylmethyl]oxiran-2-yl]-1,3-dioxolane

C21H24O6S — CID 24808667

IUPAC(4R)-2-(4-methoxyphenyl)-4-methyl-4-[(2R,3R)-3-[(4-methylphenyl)sulfonylmethyl]oxiran-2-yl]-1,3-dioxolane
SMILESCOc1ccc(C2OC[C@](C)([C@@H]3O[C@H]3CS(=O)(=O)c3ccc(C)cc3)O2)cc1
InChIInChI=1S/C21H24O6S/c1-14-4-10-17(11-5-14)28(22,23)12-18-19(26-18)21(2)13-25-20(27-21)15-6-8-16(24-3)9-7-15/h4-11,18-20H,12-13H2,1-3H3/t18-,19+,20?,21+/m0/s1
InChIKeySUVIFITUNDRASD-ILRWHQKPSA-N
MW404.48 g/mol
LogP3.05
Rot. Bonds6

About (4R)-2-(4-methoxyphenyl)-4-methyl-4-[(2R,3R)-3-[(4-methylphenyl)sulfonylmethyl]oxiran-2-yl]-1,3-dioxolane

(4R)-2-(4-methoxyphenyl)-4-methyl-4-[(2R,3R)-3-[(4-methylphenyl)sulfonylmethyl]oxiran-2-yl]-1,3-dioxolane (PubChem CID 24808667) has the molecular formula C21H24O6S and a molecular weight of 404.48 g/mol. Its IUPAC name is (4R)-2-(4-methoxyphenyl)-4-methyl-4-[(2R,3R)-3-[(4-methylphenyl)sulfonylmethyl]oxiran-2-yl]-1,3-dioxolane.

Molecular Properties

Compound Name(4R)-2-(4-methoxyphenyl)-4-methyl-4-[(2R,3R)-3-[(4-methylphenyl)sulfonylmethyl]oxiran-2-yl]-1,3-dioxolane
PubChem CID24808667
Molecular FormulaC21H24O6S
Molecular Weight404.48 g/mol
Exact Mass404.13
IUPAC Name(4R)-2-(4-methoxyphenyl)-4-methyl-4-[(2R,3R)-3-[(4-methylphenyl)sulfonylmethyl]oxiran-2-yl]-1,3-dioxolane
SMILESCOc1ccc(C2OC[C@](C)([C@@H]3O[C@H]3CS(=O)(=O)c3ccc(C)cc3)O2)cc1
InChIInChI=1S/C21H24O6S/c1-14-4-10-17(11-5-14)28(22,23)12-18-19(26-18)21(2)13-25-20(27-21)15-6-8-16(24-3)9-7-15/h4-11,18-20H,12-13H2,1-3H3/t18-,19+,20?,21+/m0/s1
InChIKeySUVIFITUNDRASD-ILRWHQKPSA-N
XLogP3.05
TPSA74.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.48
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R)-2-(4-methoxyphenyl)-4-methyl-4-[(2R,3R)-3-[(4-methylphenyl)sulfonylmethyl]oxiran-2-yl]-1,3-dioxolane?
The IUPAC name of (4R)-2-(4-methoxyphenyl)-4-methyl-4-[(2R,3R)-3-[(4-methylphenyl)sulfonylmethyl]oxiran-2-yl]-1,3-dioxolane (CID 24808667) is (4R)-2-(4-methoxyphenyl)-4-methyl-4-[(2R,3R)-3-[(4-methylphenyl)sulfonylmethyl]oxiran-2-yl]-1,3-dioxolane.
What is the SMILES notation for (4R)-2-(4-methoxyphenyl)-4-methyl-4-[(2R,3R)-3-[(4-methylphenyl)sulfonylmethyl]oxiran-2-yl]-1,3-dioxolane?
The canonical SMILES for (4R)-2-(4-methoxyphenyl)-4-methyl-4-[(2R,3R)-3-[(4-methylphenyl)sulfonylmethyl]oxiran-2-yl]-1,3-dioxolane is COc1ccc(C2OC[C@](C)([C@@H]3O[C@H]3CS(=O)(=O)c3ccc(C)cc3)O2)cc1.
What is the InChIKey of (4R)-2-(4-methoxyphenyl)-4-methyl-4-[(2R,3R)-3-[(4-methylphenyl)sulfonylmethyl]oxiran-2-yl]-1,3-dioxolane?
The InChIKey is SUVIFITUNDRASD-ILRWHQKPSA-N. The full InChI is InChI=1S/C21H24O6S/c1-14-4-10-17(11-5-14)28(22,23)12-18-19(26-18)21(2)13-25-20(27-21)15-6-8-16(24-3)9-7-15/h4-11,18-20H,12-13H2,1-3H3/t18-,19+,20?,21+/m0/s1.
What are the key properties of (4R)-2-(4-methoxyphenyl)-4-methyl-4-[(2R,3R)-3-[(4-methylphenyl)sulfonylmethyl]oxiran-2-yl]-1,3-dioxolane?
(4R)-2-(4-methoxyphenyl)-4-methyl-4-[(2R,3R)-3-[(4-methylphenyl)sulfonylmethyl]oxiran-2-yl]-1,3-dioxolane has a molecular weight of 404.48 g/mol, XLogP of 3.05, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-(4-methoxyphenyl)-4-methyl-4-[(2R,3R)-3-[(4-methylphenyl)sulfonylmethyl]oxiran-2-yl]-1,3-dioxolane is sourced from PubChem (CID 24808667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).