3-[(2S,3R,4R,5R,6R)-5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]sulfanylpropanoic acid

C15H24O7S — CID 170092418

IUPAC3-[(2S,3R,4R,5R,6R)-5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]sulfanylpropanoic acid
SMILESCC(=O)OC[C@H]1O[C@@H](SCCC(=O)O)[C@H](C)[C@@H](C)[C@H]1OC(C)=O
InChIInChI=1S/C15H24O7S/c1-8-9(2)15(23-6-5-13(18)19)22-12(7-20-10(3)16)14(8)21-11(4)17/h8-9,12,14-15H,5-7H2,1-4H3,(H,18,19)/t8-,9-,12-,14-,15+/m1/s1
InChIKeyDDQWRSADJAIVPK-TUPNWWJUSA-N
MW348.42 g/mol
LogP1.69
Rot. Bonds7

About 3-[(2S,3R,4R,5R,6R)-5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]sulfanylpropanoic acid

3-[(2S,3R,4R,5R,6R)-5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]sulfanylpropanoic acid (PubChem CID 170092418) has the molecular formula C15H24O7S and a molecular weight of 348.42 g/mol. Its IUPAC name is 3-[(2S,3R,4R,5R,6R)-5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]sulfanylpropanoic acid.

Molecular Properties

Compound Name3-[(2S,3R,4R,5R,6R)-5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]sulfanylpropanoic acid
PubChem CID170092418
Molecular FormulaC15H24O7S
Molecular Weight348.42 g/mol
Exact Mass348.12
IUPAC Name3-[(2S,3R,4R,5R,6R)-5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]sulfanylpropanoic acid
SMILESCC(=O)OC[C@H]1O[C@@H](SCCC(=O)O)[C@H](C)[C@@H](C)[C@H]1OC(C)=O
InChIInChI=1S/C15H24O7S/c1-8-9(2)15(23-6-5-13(18)19)22-12(7-20-10(3)16)14(8)21-11(4)17/h8-9,12,14-15H,5-7H2,1-4H3,(H,18,19)/t8-,9-,12-,14-,15+/m1/s1
InChIKeyDDQWRSADJAIVPK-TUPNWWJUSA-N
XLogP1.69
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[(2S,3R,4R,5R,6R)-5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]sulfanylpropanoic 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

3-[(2S,4R,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylpropanoic acid
CID 172642177
(3-acetyloxy-4,5,6-trimethyloxan-2-yl)methyl acetate
CID 70208070
[(2R,3S,4S,5S)-3-acetyloxy-4,5-dimethyloxolan-2-yl]methyl acetate
CID 58159411
[(4R,6S)-4-acetyloxy-6-ethylsulfanyl-3-methoxy-5-methyloxan-2-yl]methyl acetate
CID 70857238
3-[(2R,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]sulfanylpropanoic acid
CID 22823286
[(3R,6R)-3,5-diacetyloxy-4-methyl-6-(2-phenylethylsulfanyl)oxan-2-yl]methyl acetate
CID 145129125
[(3S,4R,6S)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]methyl acetate
CID 71155336
[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]disulfanyl]oxan-2-yl]methyl acetate
CID 101409118
6,8-bis[[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanyl]octanoic acid
CID 73056879
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-propylsulfanyloxan-2-yl]methyl acetate
CID 14775957
2-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylacetic acid
CID 132577465
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-bromoethylsulfanyl)oxan-2-yl]methyl acetate
CID 101341814

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,3R,4R,5R,6R)-5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]sulfanylpropanoic acid?
The IUPAC name of 3-[(2S,3R,4R,5R,6R)-5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]sulfanylpropanoic acid (CID 170092418) is 3-[(2S,3R,4R,5R,6R)-5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]sulfanylpropanoic acid.
What is the SMILES notation for 3-[(2S,3R,4R,5R,6R)-5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]sulfanylpropanoic acid?
The canonical SMILES for 3-[(2S,3R,4R,5R,6R)-5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]sulfanylpropanoic acid is CC(=O)OC[C@H]1O[C@@H](SCCC(=O)O)[C@H](C)[C@@H](C)[C@H]1OC(C)=O.
What is the InChIKey of 3-[(2S,3R,4R,5R,6R)-5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]sulfanylpropanoic acid?
The InChIKey is DDQWRSADJAIVPK-TUPNWWJUSA-N. The full InChI is InChI=1S/C15H24O7S/c1-8-9(2)15(23-6-5-13(18)19)22-12(7-20-10(3)16)14(8)21-11(4)17/h8-9,12,14-15H,5-7H2,1-4H3,(H,18,19)/t8-,9-,12-,14-,15+/m1/s1.
What are the key properties of 3-[(2S,3R,4R,5R,6R)-5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]sulfanylpropanoic acid?
3-[(2S,3R,4R,5R,6R)-5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]sulfanylpropanoic acid has a molecular weight of 348.42 g/mol, XLogP of 1.69, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,3R,4R,5R,6R)-5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]sulfanylpropanoic acid is sourced from PubChem (CID 170092418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).