1-[(4R,5R)-2,2-dimethyl-5-[2-[(R)-(4-methylphenyl)sulfinyl]acetyl]-1,3-dioxolan-4-yl]-2-[(R)-(4-methylphenyl)sulfinyl]ethanone

C23H26O6S2 — CID 10576026

IUPAC1-[(4R,5R)-2,2-dimethyl-5-[2-[(R)-(4-methylphenyl)sulfinyl]acetyl]-1,3-dioxolan-4-yl]-2-[(R)-(4-methylphenyl)sulfinyl]ethanone
SMILESCc1ccc([S@](=O)CC(=O)[C@@H]2OC(C)(C)O[C@H]2C(=O)C[S@@](=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C23H26O6S2/c1-15-5-9-17(10-6-15)30(26)13-19(24)21-22(29-23(3,4)28-21)20(25)14-31(27)18-11-7-16(2)8-12-18/h5-12,21-22H,13-14H2,1-4H3/t21-,22-,30+,31+/m0/s1
InChIKeyFBBQAUABJYLEIQ-GTQLOLIKSA-N
MW462.59 g/mol
LogP2.88
Rot. Bonds8

About 1-[(4R,5R)-2,2-dimethyl-5-[2-[(R)-(4-methylphenyl)sulfinyl]acetyl]-1,3-dioxolan-4-yl]-2-[(R)-(4-methylphenyl)sulfinyl]ethanone

1-[(4R,5R)-2,2-dimethyl-5-[2-[(R)-(4-methylphenyl)sulfinyl]acetyl]-1,3-dioxolan-4-yl]-2-[(R)-(4-methylphenyl)sulfinyl]ethanone (PubChem CID 10576026) has the molecular formula C23H26O6S2 and a molecular weight of 462.59 g/mol. Its IUPAC name is 1-[(4R,5R)-2,2-dimethyl-5-[2-[(R)-(4-methylphenyl)sulfinyl]acetyl]-1,3-dioxolan-4-yl]-2-[(R)-(4-methylphenyl)sulfinyl]ethanone.

Molecular Properties

Compound Name1-[(4R,5R)-2,2-dimethyl-5-[2-[(R)-(4-methylphenyl)sulfinyl]acetyl]-1,3-dioxolan-4-yl]-2-[(R)-(4-methylphenyl)sulfinyl]ethanone
PubChem CID10576026
Molecular FormulaC23H26O6S2
Molecular Weight462.59 g/mol
Exact Mass462.12
IUPAC Name1-[(4R,5R)-2,2-dimethyl-5-[2-[(R)-(4-methylphenyl)sulfinyl]acetyl]-1,3-dioxolan-4-yl]-2-[(R)-(4-methylphenyl)sulfinyl]ethanone
SMILESCc1ccc([S@](=O)CC(=O)[C@@H]2OC(C)(C)O[C@H]2C(=O)C[S@@](=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C23H26O6S2/c1-15-5-9-17(10-6-15)30(26)13-19(24)21-22(29-23(3,4)28-21)20(25)14-31(27)18-11-7-16(2)8-12-18/h5-12,21-22H,13-14H2,1-4H3/t21-,22-,30+,31+/m0/s1
InChIKeyFBBQAUABJYLEIQ-GTQLOLIKSA-N
XLogP2.88
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.59
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[(4R,5R)-2,2-dimethyl-5-[2-[(R)-(4-methylphenyl)sulfinyl]acetyl]-1,3-dioxolan-4-yl]-2-[(R)-(4-methylphenyl)sulfinyl]ethanone 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

(3S)-3-(2-methoxyethoxymethoxy)-1,1-bis[(4-methylphenyl)sulfanyl]butan-2-one
CID 14188348
1-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(4-methylphenyl)sulfonylpropan-1-one
CID 101205340
Ethyl 2-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-(4-methylphenyl)sulfonylacetate
CID 14462742
2,2-Dimethyl-5-[2-(4-methylphenyl)sulfonylethyl]-1,3-dioxolan-4-one
CID 23288961
(2,2-Dimethyl-1,3-dioxolan-4-yl)-(4-methylphenyl)sulfonylmethanone
CID 53938571
Ethyl 3-(4-methylphenyl)sulfanyl-2-[(4-methylphenyl)sulfanylmethyl]-4,5-dioxooxolane-2-carboxylate
CID 91195749
1-[(R)-(4-methylphenyl)sulfinyl]-4-[2-[4-[(R)-(4-methylphenyl)sulfinyl]-3-oxobutyl]-1,3-dioxolan-2-yl]butan-2-one
CID 10097114
(2S,6R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-[2-(4-methylphenyl)sulfonylethyl]oxan-4-one
CID 10500111
1-[(R)-(4-methylphenyl)sulfinyl]-5-[2-[5-[(R)-(4-methylphenyl)sulfinyl]-4-oxopentyl]-1,3-dioxolan-2-yl]pentan-2-one
CID 10885810
1-[(S)-(4-methylphenyl)sulfinyl]-3-(2-propyl-1,3-dioxolan-2-yl)propan-2-one
CID 10902984
2-(benzenesulfonyl)-1-[(4S,5S)-5-[2-(benzenesulfonyl)acetyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanone
CID 10917623
(3S)-3-(2-methoxyethoxymethoxy)-1-[(R)-(4-methylphenyl)sulfinyl]butan-2-one
CID 10957997

Frequently Asked Questions

What is the IUPAC name of 1-[(4R,5R)-2,2-dimethyl-5-[2-[(R)-(4-methylphenyl)sulfinyl]acetyl]-1,3-dioxolan-4-yl]-2-[(R)-(4-methylphenyl)sulfinyl]ethanone?
The IUPAC name of 1-[(4R,5R)-2,2-dimethyl-5-[2-[(R)-(4-methylphenyl)sulfinyl]acetyl]-1,3-dioxolan-4-yl]-2-[(R)-(4-methylphenyl)sulfinyl]ethanone (CID 10576026) is 1-[(4R,5R)-2,2-dimethyl-5-[2-[(R)-(4-methylphenyl)sulfinyl]acetyl]-1,3-dioxolan-4-yl]-2-[(R)-(4-methylphenyl)sulfinyl]ethanone.
What is the SMILES notation for 1-[(4R,5R)-2,2-dimethyl-5-[2-[(R)-(4-methylphenyl)sulfinyl]acetyl]-1,3-dioxolan-4-yl]-2-[(R)-(4-methylphenyl)sulfinyl]ethanone?
The canonical SMILES for 1-[(4R,5R)-2,2-dimethyl-5-[2-[(R)-(4-methylphenyl)sulfinyl]acetyl]-1,3-dioxolan-4-yl]-2-[(R)-(4-methylphenyl)sulfinyl]ethanone is Cc1ccc([S@](=O)CC(=O)[C@@H]2OC(C)(C)O[C@H]2C(=O)C[S@@](=O)c2ccc(C)cc2)cc1.
What is the InChIKey of 1-[(4R,5R)-2,2-dimethyl-5-[2-[(R)-(4-methylphenyl)sulfinyl]acetyl]-1,3-dioxolan-4-yl]-2-[(R)-(4-methylphenyl)sulfinyl]ethanone?
The InChIKey is FBBQAUABJYLEIQ-GTQLOLIKSA-N. The full InChI is InChI=1S/C23H26O6S2/c1-15-5-9-17(10-6-15)30(26)13-19(24)21-22(29-23(3,4)28-21)20(25)14-31(27)18-11-7-16(2)8-12-18/h5-12,21-22H,13-14H2,1-4H3/t21-,22-,30+,31+/m0/s1.
What are the key properties of 1-[(4R,5R)-2,2-dimethyl-5-[2-[(R)-(4-methylphenyl)sulfinyl]acetyl]-1,3-dioxolan-4-yl]-2-[(R)-(4-methylphenyl)sulfinyl]ethanone?
1-[(4R,5R)-2,2-dimethyl-5-[2-[(R)-(4-methylphenyl)sulfinyl]acetyl]-1,3-dioxolan-4-yl]-2-[(R)-(4-methylphenyl)sulfinyl]ethanone has a molecular weight of 462.59 g/mol, XLogP of 2.88, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R,5R)-2,2-dimethyl-5-[2-[(R)-(4-methylphenyl)sulfinyl]acetyl]-1,3-dioxolan-4-yl]-2-[(R)-(4-methylphenyl)sulfinyl]ethanone is sourced from PubChem (CID 10576026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).