[(2S,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetylsulfanylmethyl)-6-methoxyoxan-3-yl] acetate

C15H22O9S — CID 134878408

IUPAC[(2S,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetylsulfanylmethyl)-6-methoxyoxan-3-yl] acetate
SMILESCO[C@H]1O[C@H](CSC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C15H22O9S/c1-7(16)21-12-11(6-25-10(4)19)24-15(20-5)14(23-9(3)18)13(12)22-8(2)17/h11-15H,6H2,1-5H3/t11-,12+,13+,14-,15+/m1/s1
InChIKeyKGPJKVYHVUTECA-FQKPHLNHSA-N
MW378.40 g/mol
LogP0.43
Rot. Bonds6

About [(2S,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetylsulfanylmethyl)-6-methoxyoxan-3-yl] acetate

[(2S,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetylsulfanylmethyl)-6-methoxyoxan-3-yl] acetate (PubChem CID 134878408) has the molecular formula C15H22O9S and a molecular weight of 378.40 g/mol. Its IUPAC name is [(2S,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetylsulfanylmethyl)-6-methoxyoxan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetylsulfanylmethyl)-6-methoxyoxan-3-yl] acetate
PubChem CID134878408
Molecular FormulaC15H22O9S
Molecular Weight378.40 g/mol
Exact Mass378.10
IUPAC Name[(2S,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetylsulfanylmethyl)-6-methoxyoxan-3-yl] acetate
SMILESCO[C@H]1O[C@H](CSC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C15H22O9S/c1-7(16)21-12-11(6-25-10(4)19)24-15(20-5)14(23-9(3)18)13(12)22-8(2)17/h11-15H,6H2,1-5H3/t11-,12+,13+,14-,15+/m1/s1
InChIKeyKGPJKVYHVUTECA-FQKPHLNHSA-N
XLogP0.43
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.40
LogP ≤ 50.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

2,3,4,6-tetra-O-acetyl-1-S-acetyl-1-thiohexopyranose
CID 259717
alpha-D-Glucopyranose, 1-thio-, 1,2,3,4,6-pentaacetate
CID 101166
1,2,3,4-Tetra-O-acetyl-6-S-(diethylarsino)-6-thiohexopyranose
CID 326780
Sodium 2-[(3,4,5-trihydroxy-6-methoxyoxan-2-yl)methylsulfanyl]propanoate
CID 44287633
sodium 2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methylsulfanyl]butanoate
CID 71449090
sodium 2-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methylsulfanyl]butanoate
CID 71450824
sodium 4-hydroxy-2-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methylsulfanyl]butanoate
CID 71454420
sodium 4-hydroxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methylsulfanyl]butanoate
CID 71461627
tetrasodium;2-[3-[[(2R,3R,4R,5R,6S)-3,4,5-tris[3-(carboxylatomethylsulfanyl)propoxy]-6-methoxyoxan-2-yl]methoxy]propylsulfanyl]acetate
CID 73351391
tetrasodium;3-[3-[[(2R,3R,4R,5R,6S)-3,4,5-tris[3-(2-carboxylatoethylsulfanyl)propoxy]-6-methoxyoxan-2-yl]methoxy]propylsulfanyl]propanoate
CID 73352852
1-Thio-beta-D-glucose pentaacetate
CID 112967
Methyl 2,3,4,6-tetra-O-acetyl-beta-D-thiogalactopyranoside
CID 10883373

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetylsulfanylmethyl)-6-methoxyoxan-3-yl] acetate?
The IUPAC name of [(2S,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetylsulfanylmethyl)-6-methoxyoxan-3-yl] acetate (CID 134878408) is [(2S,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetylsulfanylmethyl)-6-methoxyoxan-3-yl] acetate.
What is the SMILES notation for [(2S,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetylsulfanylmethyl)-6-methoxyoxan-3-yl] acetate?
The canonical SMILES for [(2S,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetylsulfanylmethyl)-6-methoxyoxan-3-yl] acetate is CO[C@H]1O[C@H](CSC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2S,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetylsulfanylmethyl)-6-methoxyoxan-3-yl] acetate?
The InChIKey is KGPJKVYHVUTECA-FQKPHLNHSA-N. The full InChI is InChI=1S/C15H22O9S/c1-7(16)21-12-11(6-25-10(4)19)24-15(20-5)14(23-9(3)18)13(12)22-8(2)17/h11-15H,6H2,1-5H3/t11-,12+,13+,14-,15+/m1/s1.
What are the key properties of [(2S,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetylsulfanylmethyl)-6-methoxyoxan-3-yl] acetate?
[(2S,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetylsulfanylmethyl)-6-methoxyoxan-3-yl] acetate has a molecular weight of 378.40 g/mol, XLogP of 0.43, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetylsulfanylmethyl)-6-methoxyoxan-3-yl] acetate is sourced from PubChem (CID 134878408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).