(3-methylphenyl) 2-[(3R,4S)-4-[2-(3-methylphenoxy)-2-oxoethyl]-1,1-dioxothiolan-3-yl]acetate

C22H24O6S — CID 6974598

IUPAC(3-methylphenyl) 2-[(3R,4S)-4-[2-(3-methylphenoxy)-2-oxoethyl]-1,1-dioxothiolan-3-yl]acetate
SMILESCc1cccc(OC(=O)C[C@@H]2CS(=O)(=O)C[C@@H]2CC(=O)Oc2cccc(C)c2)c1
InChIInChI=1S/C22H24O6S/c1-15-5-3-7-19(9-15)27-21(23)11-17-13-29(25,26)14-18(17)12-22(24)28-20-8-4-6-16(2)10-20/h3-10,17-18H,11-14H2,1-2H3/t17-,18+
InChIKeyYGVBGNLVITWKAE-HDICACEKSA-N
MW416.50 g/mol
LogP3.26
Rot. Bonds6

About (3-methylphenyl) 2-[(3R,4S)-4-[2-(3-methylphenoxy)-2-oxoethyl]-1,1-dioxothiolan-3-yl]acetate

(3-methylphenyl) 2-[(3R,4S)-4-[2-(3-methylphenoxy)-2-oxoethyl]-1,1-dioxothiolan-3-yl]acetate (PubChem CID 6974598) has the molecular formula C22H24O6S and a molecular weight of 416.50 g/mol. Its IUPAC name is (3-methylphenyl) 2-[(3R,4S)-4-[2-(3-methylphenoxy)-2-oxoethyl]-1,1-dioxothiolan-3-yl]acetate.

Molecular Properties

Compound Name(3-methylphenyl) 2-[(3R,4S)-4-[2-(3-methylphenoxy)-2-oxoethyl]-1,1-dioxothiolan-3-yl]acetate
PubChem CID6974598
Molecular FormulaC22H24O6S
Molecular Weight416.50 g/mol
Exact Mass416.13
IUPAC Name(3-methylphenyl) 2-[(3R,4S)-4-[2-(3-methylphenoxy)-2-oxoethyl]-1,1-dioxothiolan-3-yl]acetate
SMILESCc1cccc(OC(=O)C[C@@H]2CS(=O)(=O)C[C@@H]2CC(=O)Oc2cccc(C)c2)c1
InChIInChI=1S/C22H24O6S/c1-15-5-3-7-19(9-15)27-21(23)11-17-13-29(25,26)14-18(17)12-22(24)28-20-8-4-6-16(2)10-20/h3-10,17-18H,11-14H2,1-2H3/t17-,18+
InChIKeyYGVBGNLVITWKAE-HDICACEKSA-N
XLogP3.26
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3-methylphenyl) 2-[(3R,4S)-4-[2-(3-methylphenoxy)-2-oxoethyl]-1,1-dioxothiolan-3-yl]acetate 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

bis(3-methylphenyl) pentanedioate
CID 70246036
(3-methylphenyl) 3-aminopropanoate
CID 82111471
1-O-ethyl 4-O-(3-methylphenyl) butanedioate
CID 91702415
2-[methyl-(3-methylphenoxy)carbonylamino]acetic acid
CID 116819537
(3-methylphenyl) 4-methylpentanoate
CID 78776851
bis(3-methylphenyl) 2-methylidenebutanedioate
CID 71403365
(3-methylphenyl) 11-bromoundecanoate
CID 15852167
bis(3-methylphenyl) bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate
CID 142747872
(3-methylphenyl) N-(cyclopentylmethyl)carbamate
CID 141077229
N-(1,1-dioxothiolan-3-yl)-4-(3-methylphenoxy)butanamide
CID 46558987
(3,5-dimethylphenyl) 2-(3-methylphenoxy)acetate
CID 19167596
bis(3-methylphenyl) bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 142748160

Frequently Asked Questions

What is the IUPAC name of (3-methylphenyl) 2-[(3R,4S)-4-[2-(3-methylphenoxy)-2-oxoethyl]-1,1-dioxothiolan-3-yl]acetate?
The IUPAC name of (3-methylphenyl) 2-[(3R,4S)-4-[2-(3-methylphenoxy)-2-oxoethyl]-1,1-dioxothiolan-3-yl]acetate (CID 6974598) is (3-methylphenyl) 2-[(3R,4S)-4-[2-(3-methylphenoxy)-2-oxoethyl]-1,1-dioxothiolan-3-yl]acetate.
What is the SMILES notation for (3-methylphenyl) 2-[(3R,4S)-4-[2-(3-methylphenoxy)-2-oxoethyl]-1,1-dioxothiolan-3-yl]acetate?
The canonical SMILES for (3-methylphenyl) 2-[(3R,4S)-4-[2-(3-methylphenoxy)-2-oxoethyl]-1,1-dioxothiolan-3-yl]acetate is Cc1cccc(OC(=O)C[C@@H]2CS(=O)(=O)C[C@@H]2CC(=O)Oc2cccc(C)c2)c1.
What is the InChIKey of (3-methylphenyl) 2-[(3R,4S)-4-[2-(3-methylphenoxy)-2-oxoethyl]-1,1-dioxothiolan-3-yl]acetate?
The InChIKey is YGVBGNLVITWKAE-HDICACEKSA-N. The full InChI is InChI=1S/C22H24O6S/c1-15-5-3-7-19(9-15)27-21(23)11-17-13-29(25,26)14-18(17)12-22(24)28-20-8-4-6-16(2)10-20/h3-10,17-18H,11-14H2,1-2H3/t17-,18+.
What are the key properties of (3-methylphenyl) 2-[(3R,4S)-4-[2-(3-methylphenoxy)-2-oxoethyl]-1,1-dioxothiolan-3-yl]acetate?
(3-methylphenyl) 2-[(3R,4S)-4-[2-(3-methylphenoxy)-2-oxoethyl]-1,1-dioxothiolan-3-yl]acetate has a molecular weight of 416.50 g/mol, XLogP of 3.26, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylphenyl) 2-[(3R,4S)-4-[2-(3-methylphenoxy)-2-oxoethyl]-1,1-dioxothiolan-3-yl]acetate is sourced from PubChem (CID 6974598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).