(3R)-3-[(4S)-2,2-dimethyl-5-phenylsulfanyl-1,3-dioxolan-4-yl]-4-phenylmethoxybutanoic acid

C22H26O5S — CID 11373029

IUPAC(3R)-3-[(4S)-2,2-dimethyl-5-phenylsulfanyl-1,3-dioxolan-4-yl]-4-phenylmethoxybutanoic acid
SMILESCC1(C)OC(Sc2ccccc2)[C@H]([C@@H](COCc2ccccc2)CC(=O)O)O1
InChIInChI=1S/C22H26O5S/c1-22(2)26-20(21(27-22)28-18-11-7-4-8-12-18)17(13-19(23)24)15-25-14-16-9-5-3-6-10-16/h3-12,17,20-21H,13-15H2,1-2H3,(H,23,24)/t17-,20+,21?/m1/s1
InChIKeyQREOPQAXUSQHLG-HXOQZHHGSA-N
MW402.51 g/mol
LogP4.56
Rot. Bonds9

About (3R)-3-[(4S)-2,2-dimethyl-5-phenylsulfanyl-1,3-dioxolan-4-yl]-4-phenylmethoxybutanoic acid

(3R)-3-[(4S)-2,2-dimethyl-5-phenylsulfanyl-1,3-dioxolan-4-yl]-4-phenylmethoxybutanoic acid (PubChem CID 11373029) has the molecular formula C22H26O5S and a molecular weight of 402.51 g/mol. Its IUPAC name is (3R)-3-[(4S)-2,2-dimethyl-5-phenylsulfanyl-1,3-dioxolan-4-yl]-4-phenylmethoxybutanoic acid.

Molecular Properties

Compound Name(3R)-3-[(4S)-2,2-dimethyl-5-phenylsulfanyl-1,3-dioxolan-4-yl]-4-phenylmethoxybutanoic acid
PubChem CID11373029
Molecular FormulaC22H26O5S
Molecular Weight402.51 g/mol
Exact Mass402.15
IUPAC Name(3R)-3-[(4S)-2,2-dimethyl-5-phenylsulfanyl-1,3-dioxolan-4-yl]-4-phenylmethoxybutanoic acid
SMILESCC1(C)OC(Sc2ccccc2)[C@H]([C@@H](COCc2ccccc2)CC(=O)O)O1
InChIInChI=1S/C22H26O5S/c1-22(2)26-20(21(27-22)28-18-11-7-4-8-12-18)17(13-19(23)24)15-25-14-16-9-5-3-6-10-16/h3-12,17,20-21H,13-15H2,1-2H3,(H,23,24)/t17-,20+,21?/m1/s1
InChIKeyQREOPQAXUSQHLG-HXOQZHHGSA-N
XLogP4.56
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.51
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3R)-3-[(4S)-2,2-dimethyl-5-phenylsulfanyl-1,3-dioxolan-4-yl]-4-phenylmethoxybutanoic acid 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

ethyl (4S,5S)-5-[(1R)-1-fluoro-2-phenylmethoxyethyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 10806043
2-dimethoxyphosphoryl-1-[(4R)-5-[(1R)-1-hydroxy-2-phenylmethoxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanone
CID 123135743
(3aS,4R,6S,7R,7aS)-2,2-dimethyl-7-phenylmethoxy-4-(phenylmethoxymethyl)-6-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran
CID 10005883
(1S)-1-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-phenylmethoxyethanol
CID 101047701
(4R,5S)-4-[chloro(phenylsulfanyl)methyl]-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolane
CID 135068570
(1R)-1-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-phenylmethoxyethanol
CID 100964347
N-[(1R)-1-[(4R,5S)-5-[(1R)-1-dimethoxyphosphoryl-2-phenylmethoxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethoxyethyl]acetamide
CID 102314767
(4R,5S)-5-[(1R)-1-hydroxy-6-phenylmethoxyhexyl]-N,N,2,2-tetramethyl-1,3-dioxolane-4-carboxamide
CID 51041885
(1S)-1-[(4R,5R)-5-[(1S)-1,2-dihydroxy-2-phenylmethoxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylmethoxyethane-1,2-diol
CID 54327458
[(2R,3S,4S,5R,6R)-4,5-diacetyloxy-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-yl] acetate
CID 23240952
(1R)-1-[(4R,5R)-2,2-dimethyl-5-(2-phenylmethoxyethyl)-1,3-dioxolan-4-yl]ethane-1,2-diol
CID 70675862
(1R)-1-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]prop-2-en-1-ol
CID 15358783

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(4S)-2,2-dimethyl-5-phenylsulfanyl-1,3-dioxolan-4-yl]-4-phenylmethoxybutanoic acid?
The IUPAC name of (3R)-3-[(4S)-2,2-dimethyl-5-phenylsulfanyl-1,3-dioxolan-4-yl]-4-phenylmethoxybutanoic acid (CID 11373029) is (3R)-3-[(4S)-2,2-dimethyl-5-phenylsulfanyl-1,3-dioxolan-4-yl]-4-phenylmethoxybutanoic acid.
What is the SMILES notation for (3R)-3-[(4S)-2,2-dimethyl-5-phenylsulfanyl-1,3-dioxolan-4-yl]-4-phenylmethoxybutanoic acid?
The canonical SMILES for (3R)-3-[(4S)-2,2-dimethyl-5-phenylsulfanyl-1,3-dioxolan-4-yl]-4-phenylmethoxybutanoic acid is CC1(C)OC(Sc2ccccc2)[C@H]([C@@H](COCc2ccccc2)CC(=O)O)O1.
What is the InChIKey of (3R)-3-[(4S)-2,2-dimethyl-5-phenylsulfanyl-1,3-dioxolan-4-yl]-4-phenylmethoxybutanoic acid?
The InChIKey is QREOPQAXUSQHLG-HXOQZHHGSA-N. The full InChI is InChI=1S/C22H26O5S/c1-22(2)26-20(21(27-22)28-18-11-7-4-8-12-18)17(13-19(23)24)15-25-14-16-9-5-3-6-10-16/h3-12,17,20-21H,13-15H2,1-2H3,(H,23,24)/t17-,20+,21?/m1/s1.
What are the key properties of (3R)-3-[(4S)-2,2-dimethyl-5-phenylsulfanyl-1,3-dioxolan-4-yl]-4-phenylmethoxybutanoic acid?
(3R)-3-[(4S)-2,2-dimethyl-5-phenylsulfanyl-1,3-dioxolan-4-yl]-4-phenylmethoxybutanoic acid has a molecular weight of 402.51 g/mol, XLogP of 4.56, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(4S)-2,2-dimethyl-5-phenylsulfanyl-1,3-dioxolan-4-yl]-4-phenylmethoxybutanoic acid is sourced from PubChem (CID 11373029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).