(4S)-4-[(4S,5R)-5-[bis(ethylsulfanyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-oxobutanoic acid

C14H24O6S2 — CID 44511286

IUPAC(4S)-4-[(4S,5R)-5-[bis(ethylsulfanyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-oxobutanoic acid
SMILESCCSC(SCC)[C@@H]1OC(C)(C)O[C@H]1[C@@H](O)CC(=O)C(=O)O
InChIInChI=1S/C14H24O6S2/c1-5-21-13(22-6-2)11-10(19-14(3,4)20-11)8(15)7-9(16)12(17)18/h8,10-11,13,15H,5-7H2,1-4H3,(H,17,18)/t8-,10-,11+/m0/s1
InChIKeyNKVZZACEYAGXGV-INTQDDNPSA-N
MW352.47 g/mol
LogP1.74
Rot. Bonds9

About (4S)-4-[(4S,5R)-5-[bis(ethylsulfanyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-oxobutanoic acid

(4S)-4-[(4S,5R)-5-[bis(ethylsulfanyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-oxobutanoic acid (PubChem CID 44511286) has the molecular formula C14H24O6S2 and a molecular weight of 352.47 g/mol. Its IUPAC name is (4S)-4-[(4S,5R)-5-[bis(ethylsulfanyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-oxobutanoic acid.

Molecular Properties

Compound Name(4S)-4-[(4S,5R)-5-[bis(ethylsulfanyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-oxobutanoic acid
PubChem CID44511286
Molecular FormulaC14H24O6S2
Molecular Weight352.47 g/mol
Exact Mass352.10
IUPAC Name(4S)-4-[(4S,5R)-5-[bis(ethylsulfanyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-oxobutanoic acid
SMILESCCSC(SCC)[C@@H]1OC(C)(C)O[C@H]1[C@@H](O)CC(=O)C(=O)O
InChIInChI=1S/C14H24O6S2/c1-5-21-13(22-6-2)11-10(19-14(3,4)20-11)8(15)7-9(16)12(17)18/h8,10-11,13,15H,5-7H2,1-4H3,(H,17,18)/t8-,10-,11+/m0/s1
InChIKeyNKVZZACEYAGXGV-INTQDDNPSA-N
XLogP1.74
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.47
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

Sodium (S)-4-((4S,5R)-5-(bis(ethylthio)methyl)-2,2-dimethyl-1,3-dioxolan-4-yl)-4-hydroxy-2-oxobutanoate
CID 44511268
Sodium (S)-4-((4R,5S)-5-(bis(ethylthio)methyl)-2,2-dimethyl-1,3-dioxolan-4-yl)-4-hydroxy-2-oxobutanoate
CID 44511287
[(4S,5S)-5-[(R)-(2,2-dimethyl-1,3-dioxolan-4-yl)-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-(1,3-dithian-2-yl)methanone
CID 134937182
methyl 3-[(4R,5S)-5-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-bis(ethylsulfanyl)propanoate
CID 14701333
(3R,4R,5S)-5-[(1R)-2,2-bis(ethylsulfanyl)-1-hydroxyethyl]-3,4-dihydroxyoxolan-2-one
CID 10858966
methyl (3R)-3-[(4R,5S)-5-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-bis(ethylsulfanyl)-3-hydroxypropanoate
CID 11123293
(3S,4R,5S)-3,4-dihydroxy-5-[(1S)-1-hydroxy-2-nonylsulfanylethyl]oxolan-2-one
CID 11313234
(3R,4R,5R)-5-[(1S)-2-heptylsulfanyl-1-hydroxyethyl]-3,4-dihydroxyoxolan-2-one
CID 21589207
(3R,4R,5R)-3,4-dihydroxy-5-[(1S)-1-hydroxy-2-octylsulfanylethyl]oxolan-2-one
CID 21589208
(3S,4R,5S)-5-[(1S)-2-heptylsulfanyl-1-hydroxyethyl]-3,4-dihydroxyoxolan-2-one
CID 21589209
(3S,4R,5S)-3,4-dihydroxy-5-[(1S)-1-hydroxy-2-octylsulfanylethyl]oxolan-2-one
CID 21589210
S-heptyl (2S)-2-hydroxy-2-[(2R,3R,4R,5S)-3,4,5-trihydroxyoxolan-2-yl]ethanethioate
CID 21595827

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(4S,5R)-5-[bis(ethylsulfanyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-oxobutanoic acid?
The IUPAC name of (4S)-4-[(4S,5R)-5-[bis(ethylsulfanyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-oxobutanoic acid (CID 44511286) is (4S)-4-[(4S,5R)-5-[bis(ethylsulfanyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-oxobutanoic acid.
What is the SMILES notation for (4S)-4-[(4S,5R)-5-[bis(ethylsulfanyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-oxobutanoic acid?
The canonical SMILES for (4S)-4-[(4S,5R)-5-[bis(ethylsulfanyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-oxobutanoic acid is CCSC(SCC)[C@@H]1OC(C)(C)O[C@H]1[C@@H](O)CC(=O)C(=O)O.
What is the InChIKey of (4S)-4-[(4S,5R)-5-[bis(ethylsulfanyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-oxobutanoic acid?
The InChIKey is NKVZZACEYAGXGV-INTQDDNPSA-N. The full InChI is InChI=1S/C14H24O6S2/c1-5-21-13(22-6-2)11-10(19-14(3,4)20-11)8(15)7-9(16)12(17)18/h8,10-11,13,15H,5-7H2,1-4H3,(H,17,18)/t8-,10-,11+/m0/s1.
What are the key properties of (4S)-4-[(4S,5R)-5-[bis(ethylsulfanyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-oxobutanoic acid?
(4S)-4-[(4S,5R)-5-[bis(ethylsulfanyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-oxobutanoic acid has a molecular weight of 352.47 g/mol, XLogP of 1.74, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(4S,5R)-5-[bis(ethylsulfanyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-oxobutanoic acid is sourced from PubChem (CID 44511286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).