[(2R,3R,4S,5R,6S)-2-acetyl-4,5-diacetyloxy-6-acetylsulfanyl-3-hydroxyoxan-2-yl]methyl acetate

C16H22O10S — CID 87892557

IUPAC[(2R,3R,4S,5R,6S)-2-acetyl-4,5-diacetyloxy-6-acetylsulfanyl-3-hydroxyoxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@@]1(C(C)=O)O[C@@H](SC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1O
InChIInChI=1S/C16H22O10S/c1-7(17)16(6-23-8(2)18)14(22)12(24-9(3)19)13(25-10(4)20)15(26-16)27-11(5)21/h12-15,22H,6H2,1-5H3/t12-,13-,14-,15+,16+/m1/s1
InChIKeyRVCLWLBZCZPPPH-SUJAAXHWSA-N
MW406.41 g/mol
LogP-0.26
Rot. Bonds6

About [(2R,3R,4S,5R,6S)-2-acetyl-4,5-diacetyloxy-6-acetylsulfanyl-3-hydroxyoxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6S)-2-acetyl-4,5-diacetyloxy-6-acetylsulfanyl-3-hydroxyoxan-2-yl]methyl acetate (PubChem CID 87892557) has the molecular formula C16H22O10S and a molecular weight of 406.41 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-2-acetyl-4,5-diacetyloxy-6-acetylsulfanyl-3-hydroxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6S)-2-acetyl-4,5-diacetyloxy-6-acetylsulfanyl-3-hydroxyoxan-2-yl]methyl acetate
PubChem CID87892557
Molecular FormulaC16H22O10S
Molecular Weight406.41 g/mol
Exact Mass406.09
IUPAC Name[(2R,3R,4S,5R,6S)-2-acetyl-4,5-diacetyloxy-6-acetylsulfanyl-3-hydroxyoxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@@]1(C(C)=O)O[C@@H](SC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1O
InChIInChI=1S/C16H22O10S/c1-7(17)16(6-23-8(2)18)14(22)12(24-9(3)19)13(25-10(4)20)15(26-16)27-11(5)21/h12-15,22H,6H2,1-5H3/t12-,13-,14-,15+,16+/m1/s1
InChIKeyRVCLWLBZCZPPPH-SUJAAXHWSA-N
XLogP-0.26
TPSA142.50 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.41
LogP ≤ 5-0.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(2R,3R,4S,5R,6S)-2-acetyl-4,5-diacetyloxy-6-acetylsulfanyl-3-hydroxyoxan-2-yl]methyl acetate with MolForge

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Related Compounds

[(2R,3S,4S,5R,6R)-2-acetyl-3,5-diacetyloxy-6-fluoro-2-(hydroxymethyl)oxan-4-yl] acetate
CID 66808929
1-[(2S,3S,4R,5R,6S)-3,5-diacetyl-6-ethylsulfanyl-3,4,5-trihydroxy-4-methyloxan-2-yl]-2-hydroxypropan-1-one
CID 57122109
4-Hydroxy-5-[4-(2-methoxyethylsulfanyl)-3-methyl-2-oxobutyl]-2-propan-2-yloxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
CID 59745475
2,4-Dihydroxy-5-[4-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanyl]-3-methyl-2-oxobutyl]-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
CID 59745476
2,4-Dihydroxy-5-(3-methyl-4-methylsulfanyl-2-oxobutyl)-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
CID 59753272
4-Hydroxy-5-(3-methyl-4-methylsulfanyl-2-oxobutyl)-2-propan-2-yloxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
CID 59753289
2-[4-Hydroxy-2-[2-[2-[2-[4-hydroxy-4-(hydroxymethyl)-6-oxooxan-2-yl]ethylsulfanyl]ethylsulfanyl]ethyl]-6-oxooxan-4-yl]acetic acid
CID 59984661
[(2S,3R,4R,5R,6R)-3-acetyl-3,4-diacetyloxy-6-bromo-5-hydroxythian-2-yl]methyl acetate
CID 67706710
1-hydroxy-1-[(2R,3R,4S,5R,6R)-3,4,5-triacetyl-6-ethylsulfanyl-3,4,5-trihydroxyoxan-2-yl]propan-2-one
CID 67771049
1-hydroxy-1-[(2R,3R,4S,5R,6S)-3,4,5-triacetyl-6-ethylsulfanyl-3,4,5-trihydroxyoxan-2-yl]propan-2-one
CID 67771053
3-[(2R,3R,4R,5R,6R)-3,4,5-triacetyl-3,4,5-trihydroxy-6-(1-hydroxy-2-oxopropyl)thian-2-yl]propanoic acid
CID 69721445
3-[(2R,3R,4R,5R,6S)-3,4,5-triacetyl-3,4,5-trihydroxy-6-(1-hydroxy-2-oxopropyl)thian-2-yl]propanoic acid
CID 69993441

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-2-acetyl-4,5-diacetyloxy-6-acetylsulfanyl-3-hydroxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R,6S)-2-acetyl-4,5-diacetyloxy-6-acetylsulfanyl-3-hydroxyoxan-2-yl]methyl acetate (CID 87892557) is [(2R,3R,4S,5R,6S)-2-acetyl-4,5-diacetyloxy-6-acetylsulfanyl-3-hydroxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6S)-2-acetyl-4,5-diacetyloxy-6-acetylsulfanyl-3-hydroxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R,6S)-2-acetyl-4,5-diacetyloxy-6-acetylsulfanyl-3-hydroxyoxan-2-yl]methyl acetate is CC(=O)OC[C@@]1(C(C)=O)O[C@@H](SC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1O.
What is the InChIKey of [(2R,3R,4S,5R,6S)-2-acetyl-4,5-diacetyloxy-6-acetylsulfanyl-3-hydroxyoxan-2-yl]methyl acetate?
The InChIKey is RVCLWLBZCZPPPH-SUJAAXHWSA-N. The full InChI is InChI=1S/C16H22O10S/c1-7(17)16(6-23-8(2)18)14(22)12(24-9(3)19)13(25-10(4)20)15(26-16)27-11(5)21/h12-15,22H,6H2,1-5H3/t12-,13-,14-,15+,16+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6S)-2-acetyl-4,5-diacetyloxy-6-acetylsulfanyl-3-hydroxyoxan-2-yl]methyl acetate?
[(2R,3R,4S,5R,6S)-2-acetyl-4,5-diacetyloxy-6-acetylsulfanyl-3-hydroxyoxan-2-yl]methyl acetate has a molecular weight of 406.41 g/mol, XLogP of -0.26, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6S)-2-acetyl-4,5-diacetyloxy-6-acetylsulfanyl-3-hydroxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 87892557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).