methyl 2-[(2R,3R,4S)-2-[(E)-4-(oxan-2-yloxy)but-2-enyl]-5-oxo-4-phenylsulfanyloxolan-3-yl]acetate

C22H28O6S — CID 10319968

IUPACmethyl 2-[(2R,3R,4S)-2-[(E)-4-(oxan-2-yloxy)but-2-enyl]-5-oxo-4-phenylsulfanyloxolan-3-yl]acetate
SMILESCOC(=O)C[C@H]1[C@H](Sc2ccccc2)C(=O)O[C@@H]1C/C=C/COC1CCCCO1
InChIInChI=1S/C22H28O6S/c1-25-19(23)15-17-18(11-5-7-13-26-20-12-6-8-14-27-20)28-22(24)21(17)29-16-9-3-2-4-10-16/h2-5,7,9-10,17-18,20-21H,6,8,11-15H2,1H3/b7-5+/t17-,18-,20?,21+/m1/s1
InChIKeyGYQMCYWIQWQURB-YRNNDXNLSA-N
MW420.53 g/mol
LogP3.74
Rot. Bonds9

About methyl 2-[(2R,3R,4S)-2-[(E)-4-(oxan-2-yloxy)but-2-enyl]-5-oxo-4-phenylsulfanyloxolan-3-yl]acetate

methyl 2-[(2R,3R,4S)-2-[(E)-4-(oxan-2-yloxy)but-2-enyl]-5-oxo-4-phenylsulfanyloxolan-3-yl]acetate (PubChem CID 10319968) has the molecular formula C22H28O6S and a molecular weight of 420.53 g/mol. Its IUPAC name is methyl 2-[(2R,3R,4S)-2-[(E)-4-(oxan-2-yloxy)but-2-enyl]-5-oxo-4-phenylsulfanyloxolan-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2R,3R,4S)-2-[(E)-4-(oxan-2-yloxy)but-2-enyl]-5-oxo-4-phenylsulfanyloxolan-3-yl]acetate
PubChem CID10319968
Molecular FormulaC22H28O6S
Molecular Weight420.53 g/mol
Exact Mass420.16
IUPAC Namemethyl 2-[(2R,3R,4S)-2-[(E)-4-(oxan-2-yloxy)but-2-enyl]-5-oxo-4-phenylsulfanyloxolan-3-yl]acetate
SMILESCOC(=O)C[C@H]1[C@H](Sc2ccccc2)C(=O)O[C@@H]1C/C=C/COC1CCCCO1
InChIInChI=1S/C22H28O6S/c1-25-19(23)15-17-18(11-5-7-13-26-20-12-6-8-14-27-20)28-22(24)21(17)29-16-9-3-2-4-10-16/h2-5,7,9-10,17-18,20-21H,6,8,11-15H2,1H3/b7-5+/t17-,18-,20?,21+/m1/s1
InChIKeyGYQMCYWIQWQURB-YRNNDXNLSA-N
XLogP3.74
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.53
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 2-[(2R,3R,4S)-2-[(E)-4-(oxan-2-yloxy)but-2-enyl]-5-oxo-4-phenylsulfanyloxolan-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

methyl 2-[(2R,3R,4S)-5-oxo-4-phenylsulfanyl-2-propyloxolan-3-yl]acetate
CID 11150978
methyl 2-(benzenesulfonyl)-2-(2-methoxy-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]furan-4-yl)acetate
CID 69936437
methyl 2-[(2R,3R,4S)-2-[(E)-4-acetyloxybut-2-enyl]-5-oxo-4-phenylsulfanyloxolan-3-yl]acetate
CID 10022546
ethyl 2-[(2R,3R,4S)-5-oxo-4-phenylsulfanyl-2-propyloxolan-3-yl]propanoate
CID 10042656
(3'aS,6'aS)-5,5-dimethyl-6'a-(phenylsulfanylmethyl)spiro[1,3-dioxane-2,4'-3,3a-dihydrocyclopenta[b]furan]-2'-one
CID 10360272
methyl 2-[(2R,3R,4S)-2-octyl-5-oxo-4-phenylsulfanyloxolan-3-yl]acetate
CID 10547691
methyl 2-[(2S,3S,4R)-2-octyl-5-oxo-4-phenylsulfanyloxolan-3-yl]acetate
CID 10809683
(5S)-5-methyl-3-[13-(oxan-2-yloxy)tridecyl]-3-phenylsulfanyloxolan-2-one
CID 10885472
3-[(3E,7E)-4,8-dimethyl-12-(oxan-2-yloxy)dodeca-3,7-dienyl]-3-phenylsulfanyloxolan-2-one
CID 10961948
methyl 2-[(3aS,4S,6aR)-2-methoxy-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]furan-4-yl]-2-(benzenesulfonyl)acetate
CID 11221899
methyl (3aS,4S,5R,7aS)-2,2-dimethyl-4-phenylsulfanyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole-5-carboxylate
CID 14630149
methyl (3aS,4S,5R,7aS)-4-(benzenesulfonyl)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole-5-carboxylate
CID 14630151

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2R,3R,4S)-2-[(E)-4-(oxan-2-yloxy)but-2-enyl]-5-oxo-4-phenylsulfanyloxolan-3-yl]acetate?
The IUPAC name of methyl 2-[(2R,3R,4S)-2-[(E)-4-(oxan-2-yloxy)but-2-enyl]-5-oxo-4-phenylsulfanyloxolan-3-yl]acetate (CID 10319968) is methyl 2-[(2R,3R,4S)-2-[(E)-4-(oxan-2-yloxy)but-2-enyl]-5-oxo-4-phenylsulfanyloxolan-3-yl]acetate.
What is the SMILES notation for methyl 2-[(2R,3R,4S)-2-[(E)-4-(oxan-2-yloxy)but-2-enyl]-5-oxo-4-phenylsulfanyloxolan-3-yl]acetate?
The canonical SMILES for methyl 2-[(2R,3R,4S)-2-[(E)-4-(oxan-2-yloxy)but-2-enyl]-5-oxo-4-phenylsulfanyloxolan-3-yl]acetate is COC(=O)C[C@H]1[C@H](Sc2ccccc2)C(=O)O[C@@H]1C/C=C/COC1CCCCO1.
What is the InChIKey of methyl 2-[(2R,3R,4S)-2-[(E)-4-(oxan-2-yloxy)but-2-enyl]-5-oxo-4-phenylsulfanyloxolan-3-yl]acetate?
The InChIKey is GYQMCYWIQWQURB-YRNNDXNLSA-N. The full InChI is InChI=1S/C22H28O6S/c1-25-19(23)15-17-18(11-5-7-13-26-20-12-6-8-14-27-20)28-22(24)21(17)29-16-9-3-2-4-10-16/h2-5,7,9-10,17-18,20-21H,6,8,11-15H2,1H3/b7-5+/t17-,18-,20?,21+/m1/s1.
What are the key properties of methyl 2-[(2R,3R,4S)-2-[(E)-4-(oxan-2-yloxy)but-2-enyl]-5-oxo-4-phenylsulfanyloxolan-3-yl]acetate?
methyl 2-[(2R,3R,4S)-2-[(E)-4-(oxan-2-yloxy)but-2-enyl]-5-oxo-4-phenylsulfanyloxolan-3-yl]acetate has a molecular weight of 420.53 g/mol, XLogP of 3.74, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2R,3R,4S)-2-[(E)-4-(oxan-2-yloxy)but-2-enyl]-5-oxo-4-phenylsulfanyloxolan-3-yl]acetate is sourced from PubChem (CID 10319968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).