(5R)-5-[(1R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-3-phenylsulfanyloxolan-2-one

C17H22O4S — CID 134872586

IUPAC(5R)-5-[(1R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-3-phenylsulfanyloxolan-2-one
SMILESC[C@@H]([C@@H]1COC(C)(C)O1)[C@H]1CC(Sc2ccccc2)C(=O)O1
InChIInChI=1S/C17H22O4S/c1-11(14-10-19-17(2,3)21-14)13-9-15(16(18)20-13)22-12-7-5-4-6-8-12/h4-8,11,13-15H,9-10H2,1-3H3/t11-,13-,14+,15?/m1/s1
InChIKeyRQCDQMWHWMBERY-SQPSOYEMSA-N
MW322.43 g/mol
LogP3.25
Rot. Bonds4

About (5R)-5-[(1R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-3-phenylsulfanyloxolan-2-one

(5R)-5-[(1R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-3-phenylsulfanyloxolan-2-one (PubChem CID 134872586) has the molecular formula C17H22O4S and a molecular weight of 322.43 g/mol. Its IUPAC name is (5R)-5-[(1R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-3-phenylsulfanyloxolan-2-one.

Molecular Properties

Compound Name(5R)-5-[(1R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-3-phenylsulfanyloxolan-2-one
PubChem CID134872586
Molecular FormulaC17H22O4S
Molecular Weight322.43 g/mol
Exact Mass322.12
IUPAC Name(5R)-5-[(1R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-3-phenylsulfanyloxolan-2-one
SMILESC[C@@H]([C@@H]1COC(C)(C)O1)[C@H]1CC(Sc2ccccc2)C(=O)O1
InChIInChI=1S/C17H22O4S/c1-11(14-10-19-17(2,3)21-14)13-9-15(16(18)20-13)22-12-7-5-4-6-8-12/h4-8,11,13-15H,9-10H2,1-3H3/t11-,13-,14+,15?/m1/s1
InChIKeyRQCDQMWHWMBERY-SQPSOYEMSA-N
XLogP3.25
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (5R)-5-[(1R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-3-phenylsulfanyloxolan-2-one 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
(3S,4R,5R)-5-(3-hydroxypropyl)-3-phenylsulfanyl-4-prop-2-enyloxolan-2-one
CID 44580073
(3S,4R,5R)-5-but-3-enyl-3-phenylsulfanyl-4-prop-2-enyloxolan-2-one
CID 44580075
(3S,3aR,8aR)-3-phenylsulfanyl-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-2-one
CID 44580111
9-(2-Phenylsulfanylethyl)-1,4-dioxaspiro[4.5]decan-8-one
CID 394586
9-[2-(Benzenesulfinyl)ethyl]-1,4-dioxaspiro[4.5]decan-8-one
CID 394593
(4R,5R,9R)-9-ethenyl-2,2,9-trimethyl-4-(2-phenylsulfanylethyl)-1,3,7-trioxaspiro[4.4]nonan-6-one
CID 164673228
(3S,4R,5S)-3-methyl-4-phenylsulfanyl-5-propyloxolan-2-one
CID 11064848
(4S,5S)-4-(hydroxymethyl)-5-pentyl-3-(phenylsulfanylmethyl)oxolan-2-one
CID 11781812
5-(2,2-Dimethyl-1,3-dioxolan-4-yl)-4-methyl-3-(phenylsulfanylmethyl)oxolan-2-one
CID 18716225
Methyl 2-[4-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethylsulfanyl]phenyl]acetate
CID 20197483
Methyl 2-[4-[3-(2,2-dimethyl-1,3-dioxolan-4-yl)propylsulfanyl]phenyl]acetate
CID 20197550

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[(1R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-3-phenylsulfanyloxolan-2-one?
The IUPAC name of (5R)-5-[(1R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-3-phenylsulfanyloxolan-2-one (CID 134872586) is (5R)-5-[(1R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-3-phenylsulfanyloxolan-2-one.
What is the SMILES notation for (5R)-5-[(1R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-3-phenylsulfanyloxolan-2-one?
The canonical SMILES for (5R)-5-[(1R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-3-phenylsulfanyloxolan-2-one is C[C@@H]([C@@H]1COC(C)(C)O1)[C@H]1CC(Sc2ccccc2)C(=O)O1.
What is the InChIKey of (5R)-5-[(1R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-3-phenylsulfanyloxolan-2-one?
The InChIKey is RQCDQMWHWMBERY-SQPSOYEMSA-N. The full InChI is InChI=1S/C17H22O4S/c1-11(14-10-19-17(2,3)21-14)13-9-15(16(18)20-13)22-12-7-5-4-6-8-12/h4-8,11,13-15H,9-10H2,1-3H3/t11-,13-,14+,15?/m1/s1.
What are the key properties of (5R)-5-[(1R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-3-phenylsulfanyloxolan-2-one?
(5R)-5-[(1R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-3-phenylsulfanyloxolan-2-one has a molecular weight of 322.43 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[(1R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-3-phenylsulfanyloxolan-2-one is sourced from PubChem (CID 134872586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).