(2R,4S,5S,6R)-5-bromo-4-[(4-methoxyphenyl)methoxymethyl]-4-methyl-6-[(4-methylphenyl)sulfinylmethyl]-2-phenyl-1,3-dioxane

C28H31BrO5S — CID 101461778

IUPAC(2R,4S,5S,6R)-5-bromo-4-[(4-methoxyphenyl)methoxymethyl]-4-methyl-6-[(4-methylphenyl)sulfinylmethyl]-2-phenyl-1,3-dioxane
SMILESCOc1ccc(COC[C@]2(C)O[C@H](c3ccccc3)O[C@H](CS(=O)c3ccc(C)cc3)[C@@H]2Br)cc1
InChIInChI=1S/C28H31BrO5S/c1-20-9-15-24(16-10-20)35(30)18-25-26(29)28(2,34-27(33-25)22-7-5-4-6-8-22)19-32-17-21-11-13-23(31-3)14-12-21/h4-16,25-27H,17-19H2,1-3H3/t25-,26+,27-,28+,35?/m1/s1
InChIKeyJKDTVQZUCPJIGG-MAIJLKEOSA-N
MW559.52 g/mol
LogP5.96
Rot. Bonds9

About (2R,4S,5S,6R)-5-bromo-4-[(4-methoxyphenyl)methoxymethyl]-4-methyl-6-[(4-methylphenyl)sulfinylmethyl]-2-phenyl-1,3-dioxane

(2R,4S,5S,6R)-5-bromo-4-[(4-methoxyphenyl)methoxymethyl]-4-methyl-6-[(4-methylphenyl)sulfinylmethyl]-2-phenyl-1,3-dioxane (PubChem CID 101461778) has the molecular formula C28H31BrO5S and a molecular weight of 559.52 g/mol. Its IUPAC name is (2R,4S,5S,6R)-5-bromo-4-[(4-methoxyphenyl)methoxymethyl]-4-methyl-6-[(4-methylphenyl)sulfinylmethyl]-2-phenyl-1,3-dioxane.

Molecular Properties

Compound Name(2R,4S,5S,6R)-5-bromo-4-[(4-methoxyphenyl)methoxymethyl]-4-methyl-6-[(4-methylphenyl)sulfinylmethyl]-2-phenyl-1,3-dioxane
PubChem CID101461778
Molecular FormulaC28H31BrO5S
Molecular Weight559.52 g/mol
Exact Mass558.11
IUPAC Name(2R,4S,5S,6R)-5-bromo-4-[(4-methoxyphenyl)methoxymethyl]-4-methyl-6-[(4-methylphenyl)sulfinylmethyl]-2-phenyl-1,3-dioxane
SMILESCOc1ccc(COC[C@]2(C)O[C@H](c3ccccc3)O[C@H](CS(=O)c3ccc(C)cc3)[C@@H]2Br)cc1
InChIInChI=1S/C28H31BrO5S/c1-20-9-15-24(16-10-20)35(30)18-25-26(29)28(2,34-27(33-25)22-7-5-4-6-8-22)19-32-17-21-11-13-23(31-3)14-12-21/h4-16,25-27H,17-19H2,1-3H3/t25-,26+,27-,28+,35?/m1/s1
InChIKeyJKDTVQZUCPJIGG-MAIJLKEOSA-N
XLogP5.96
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.52
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2R,4S,5S,6R)-5-bromo-4-[(4-methoxyphenyl)methoxymethyl]-4-methyl-6-[(4-methylphenyl)sulfinylmethyl]-2-phenyl-1,3-dioxane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4S,5R)-4-[2-[(4-methoxyphenyl)methoxy]ethyl]-2-phenyl-1,3-dioxan-5-ol
CID 11313942
(4S,5S)-4-[3-[(4-methoxyphenyl)methoxy]propyl]-2-phenyl-1,3-dioxan-5-ol
CID 11268344
(2S,3S,4S,5R)-2-[(4-methoxyphenyl)methoxymethyl]-3-methyl-2-[(4-methylphenyl)methoxymethyl]-4,5-bis(phenylmethoxy)-6-prop-2-enoxyoxane
CID 70558414
5-(hexadecoxymethyl)-5-[(4-methoxyphenyl)methoxymethyl]-2-phenyl-1,3-dioxane
CID 101060339
5-[(4-methoxyphenyl)methoxymethyl]-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 73096039
(4R,5S)-2,2,4-trimethyl-5-[(4-methylphenyl)sulfinylmethyl]-1,3-dioxolane
CID 100924238
1-methoxy-4-[[(R)-phenylsulfinyl]methyl]benzene
CID 40517522
ethyl (E)-3-[(2S,4R,6S)-6-[(4-methoxyphenyl)methoxymethyl]-2-phenyl-1,3-dioxan-4-yl]prop-2-enoate
CID 72711234
ethyl (Z)-3-[(2S,4R,6S)-6-[(4-methoxyphenyl)methoxymethyl]-2-phenyl-1,3-dioxan-4-yl]prop-2-enoate
CID 72711456
(3R,4S,5S)-6,6-bis[(4-methoxyphenyl)methoxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-one
CID 59226813
[(4S,5S)-2-(4-methoxyphenyl)-5-(phenylmethoxymethyl)-1,3-dioxan-4-yl]methanol
CID 11221635
(4R,5R)-2,2-dimethyl-4,5-bis[(1S)-2-[(R)-(4-methylphenyl)sulfinyl]-1-phenylmethoxyethyl]-1,3-dioxolane
CID 10580061

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5S,6R)-5-bromo-4-[(4-methoxyphenyl)methoxymethyl]-4-methyl-6-[(4-methylphenyl)sulfinylmethyl]-2-phenyl-1,3-dioxane?
The IUPAC name of (2R,4S,5S,6R)-5-bromo-4-[(4-methoxyphenyl)methoxymethyl]-4-methyl-6-[(4-methylphenyl)sulfinylmethyl]-2-phenyl-1,3-dioxane (CID 101461778) is (2R,4S,5S,6R)-5-bromo-4-[(4-methoxyphenyl)methoxymethyl]-4-methyl-6-[(4-methylphenyl)sulfinylmethyl]-2-phenyl-1,3-dioxane.
What is the SMILES notation for (2R,4S,5S,6R)-5-bromo-4-[(4-methoxyphenyl)methoxymethyl]-4-methyl-6-[(4-methylphenyl)sulfinylmethyl]-2-phenyl-1,3-dioxane?
The canonical SMILES for (2R,4S,5S,6R)-5-bromo-4-[(4-methoxyphenyl)methoxymethyl]-4-methyl-6-[(4-methylphenyl)sulfinylmethyl]-2-phenyl-1,3-dioxane is COc1ccc(COC[C@]2(C)O[C@H](c3ccccc3)O[C@H](CS(=O)c3ccc(C)cc3)[C@@H]2Br)cc1.
What is the InChIKey of (2R,4S,5S,6R)-5-bromo-4-[(4-methoxyphenyl)methoxymethyl]-4-methyl-6-[(4-methylphenyl)sulfinylmethyl]-2-phenyl-1,3-dioxane?
The InChIKey is JKDTVQZUCPJIGG-MAIJLKEOSA-N. The full InChI is InChI=1S/C28H31BrO5S/c1-20-9-15-24(16-10-20)35(30)18-25-26(29)28(2,34-27(33-25)22-7-5-4-6-8-22)19-32-17-21-11-13-23(31-3)14-12-21/h4-16,25-27H,17-19H2,1-3H3/t25-,26+,27-,28+,35?/m1/s1.
What are the key properties of (2R,4S,5S,6R)-5-bromo-4-[(4-methoxyphenyl)methoxymethyl]-4-methyl-6-[(4-methylphenyl)sulfinylmethyl]-2-phenyl-1,3-dioxane?
(2R,4S,5S,6R)-5-bromo-4-[(4-methoxyphenyl)methoxymethyl]-4-methyl-6-[(4-methylphenyl)sulfinylmethyl]-2-phenyl-1,3-dioxane has a molecular weight of 559.52 g/mol, XLogP of 5.96, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5S,6R)-5-bromo-4-[(4-methoxyphenyl)methoxymethyl]-4-methyl-6-[(4-methylphenyl)sulfinylmethyl]-2-phenyl-1,3-dioxane is sourced from PubChem (CID 101461778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).