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

C15H22O9S — CID 10619645

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

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

[(2R,3R,4S,5S,6S)-3,4-diacetyloxy-5-acetylsulfanyl-6-methoxyoxan-2-yl]methyl acetate (PubChem CID 10619645) has the molecular formula C15H22O9S and a molecular weight of 378.40 g/mol. Its IUPAC name is [(2R,3R,4S,5S,6S)-3,4-diacetyloxy-5-acetylsulfanyl-6-methoxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5S,6S)-3,4-diacetyloxy-5-acetylsulfanyl-6-methoxyoxan-2-yl]methyl acetate
PubChem CID10619645
Molecular FormulaC15H22O9S
Molecular Weight378.40 g/mol
Exact Mass378.10
IUPAC Name[(2R,3R,4S,5S,6S)-3,4-diacetyloxy-5-acetylsulfanyl-6-methoxyoxan-2-yl]methyl acetate
SMILESCO[C@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1SC(C)=O
InChIInChI=1S/C15H22O9S/c1-7(16)21-6-11-12(22-8(2)17)13(23-9(3)18)14(25-10(4)19)15(20-5)24-11/h11-15H,6H2,1-5H3/t11-,12-,13+,14+,15+/m1/s1
InChIKeyMAKXUCWSSOFPER-MRLBHPIUSA-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'}

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

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Launch Full Analysis

Related Compounds

[(2S,5R)-3,4-diacetyloxy-5-methoxyoxolan-2-yl]methyl acetate
CID 129207028
[(2R,3S,4R,5R,6R)-4,5,6-triacetyloxy-3-acetylsulfanyloxan-2-yl]methyl acetate
CID 14331049
[(2R,3R,4S,5S,6S)-3,4-diacetyloxy-6-methoxy-5-[(3S,4S,5R,6R)-2,3,5-triacetyloxy-6-(acetyloxymethyl)oxan-4-yl]sulfanyloxan-2-yl]methyl acetate
CID 46206405
[(2S,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 71771975
[(3R,4S,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 70864054
[(3R,4S,5R)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 45050229
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 2795017
[(3R)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 45050578
[(2R,3R,4S,5R)-3-acetyloxy-4-ethylsulfanyl-5-methoxyoxolan-2-yl]methyl acetate
CID 131879100
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methoxy]oxan-2-yl]methyl acetate
CID 10416815
[(2R,3R,4S,5S,6S)-5-acetyloxy-3,4,6-trimethoxyoxan-2-yl]methyl acetate
CID 22214452
[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 10055035

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S,6S)-3,4-diacetyloxy-5-acetylsulfanyl-6-methoxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5S,6S)-3,4-diacetyloxy-5-acetylsulfanyl-6-methoxyoxan-2-yl]methyl acetate (CID 10619645) is [(2R,3R,4S,5S,6S)-3,4-diacetyloxy-5-acetylsulfanyl-6-methoxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5S,6S)-3,4-diacetyloxy-5-acetylsulfanyl-6-methoxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5S,6S)-3,4-diacetyloxy-5-acetylsulfanyl-6-methoxyoxan-2-yl]methyl acetate is CO[C@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1SC(C)=O.
What is the InChIKey of [(2R,3R,4S,5S,6S)-3,4-diacetyloxy-5-acetylsulfanyl-6-methoxyoxan-2-yl]methyl acetate?
The InChIKey is MAKXUCWSSOFPER-MRLBHPIUSA-N. The full InChI is InChI=1S/C15H22O9S/c1-7(16)21-6-11-12(22-8(2)17)13(23-9(3)18)14(25-10(4)19)15(20-5)24-11/h11-15H,6H2,1-5H3/t11-,12-,13+,14+,15+/m1/s1.
What are the key properties of [(2R,3R,4S,5S,6S)-3,4-diacetyloxy-5-acetylsulfanyl-6-methoxyoxan-2-yl]methyl acetate?
[(2R,3R,4S,5S,6S)-3,4-diacetyloxy-5-acetylsulfanyl-6-methoxyoxan-2-yl]methyl 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 [(2R,3R,4S,5S,6S)-3,4-diacetyloxy-5-acetylsulfanyl-6-methoxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 10619645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).