[(2R,3R,4R,5S)-4,5-diacetyloxy-2-[(4R)-3-acetyl-2-sulfanylidene-1,3-oxazolidin-4-yl]oxolan-3-yl] acetate

C15H19NO9S — CID 11200095

IUPAC[(2R,3R,4R,5S)-4,5-diacetyloxy-2-[(4R)-3-acetyl-2-sulfanylidene-1,3-oxazolidin-4-yl]oxolan-3-yl] acetate
SMILESCC(=O)O[C@@H]1O[C@H]([C@H]2COC(=S)N2C(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C15H19NO9S/c1-6(17)16-10(5-21-15(16)26)11-12(22-7(2)18)13(23-8(3)19)14(25-11)24-9(4)20/h10-14H,5H2,1-4H3/t10-,11-,12-,13-,14-/m1/s1
InChIKeyNAKGYGSDAOWAQI-DHGKCCLASA-N
MW389.38 g/mol
LogP-0.33
Rot. Bonds4

About [(2R,3R,4R,5S)-4,5-diacetyloxy-2-[(4R)-3-acetyl-2-sulfanylidene-1,3-oxazolidin-4-yl]oxolan-3-yl] acetate

[(2R,3R,4R,5S)-4,5-diacetyloxy-2-[(4R)-3-acetyl-2-sulfanylidene-1,3-oxazolidin-4-yl]oxolan-3-yl] acetate (PubChem CID 11200095) has the molecular formula C15H19NO9S and a molecular weight of 389.38 g/mol. Its IUPAC name is [(2R,3R,4R,5S)-4,5-diacetyloxy-2-[(4R)-3-acetyl-2-sulfanylidene-1,3-oxazolidin-4-yl]oxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5S)-4,5-diacetyloxy-2-[(4R)-3-acetyl-2-sulfanylidene-1,3-oxazolidin-4-yl]oxolan-3-yl] acetate
PubChem CID11200095
Molecular FormulaC15H19NO9S
Molecular Weight389.38 g/mol
Exact Mass389.08
IUPAC Name[(2R,3R,4R,5S)-4,5-diacetyloxy-2-[(4R)-3-acetyl-2-sulfanylidene-1,3-oxazolidin-4-yl]oxolan-3-yl] acetate
SMILESCC(=O)O[C@@H]1O[C@H]([C@H]2COC(=S)N2C(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C15H19NO9S/c1-6(17)16-10(5-21-15(16)26)11-12(22-7(2)18)13(23-8(3)19)14(25-11)24-9(4)20/h10-14H,5H2,1-4H3/t10-,11-,12-,13-,14-/m1/s1
InChIKeyNAKGYGSDAOWAQI-DHGKCCLASA-N
XLogP-0.33
TPSA117.67 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.38
LogP ≤ 5-0.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(2R,3R,4R,5S)-4,5-diacetyloxy-2-[(4R)-3-acetyl-2-sulfanylidene-1,3-oxazolidin-4-yl]oxolan-3-yl] acetate with MolForge

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Related Compounds

Acetic acid 2-acetoxymethyl-5-(acetyl-methyl-amino)-3,6-dimethoxy-tetrahydro-pyran-4-yl ester
CID 575302
Acetic acid 3-acetoxy-5-(acetyl-methyl-amino)-6-methoxy-2-methoxymethyl-tetrahydro-pyran-4-yl ester
CID 575430
Methyl 4,6-di-O-acetyl-2-deoxy-3-O-methyl-2-(N-methylacetamido)-alpha-D-glucopyranoside
CID 22214866
[(2R)-2-[(3aR,5S,6R,6aR)-1-acetyl-6-acetyloxy-2-oxo-3a,5,6,6a-tetrahydrofuro[3,2-d][1,3]oxazol-5-yl]-2-acetyloxyethyl] acetate
CID 139199888
Methyl 4,6-di-O-acetyl-2-[acetyl(methyl)amino]-2-deoxy-3-O-methylhexopyranoside
CID 560206
Methyl 3,6-di-O-acetyl-2-deoxy-4-O-methyl-2-(N-methylacetamido)-alpha-D-glucopyranoside
CID 22216001
Methyl 3,4-di-O-acetyl-2-deoxy-6-O-methyl-2-(N-methylacetamido)-alpha-D-glucopyranoside
CID 22216015
[3-acetyl-6-(1,2-dihydroxyethyl)-3a,4,6,6a-tetrahydro-2H-furo[3,4-d][1,3]oxazol-4-yl] acetate
CID 314756
[2-(1-Acetyl-6-acetyloxy-2-oxo-3a,5,6,6a-tetrahydrofuro[3,2-d][1,3]oxazol-5-yl)-2-acetyloxyethyl] acetate
CID 5248284
[(3aR,4R,7R,7aS)-1-acetyl-6,7-diacetyloxy-2-sulfanylidene-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-4-yl]methyl acetate
CID 10023222
[(2R)-2-[(3aR,4S,6S,6aR)-3-acetyl-6-acetyloxy-2-sulfanylidene-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazol-4-yl]-2-acetyloxyethyl] acetate
CID 10068908
[(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-(3,5-dioxo-1,2,4-dithiazolidin-4-yl)oxan-2-yl]methyl acetate
CID 10367218

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S)-4,5-diacetyloxy-2-[(4R)-3-acetyl-2-sulfanylidene-1,3-oxazolidin-4-yl]oxolan-3-yl] acetate?
The IUPAC name of [(2R,3R,4R,5S)-4,5-diacetyloxy-2-[(4R)-3-acetyl-2-sulfanylidene-1,3-oxazolidin-4-yl]oxolan-3-yl] acetate (CID 11200095) is [(2R,3R,4R,5S)-4,5-diacetyloxy-2-[(4R)-3-acetyl-2-sulfanylidene-1,3-oxazolidin-4-yl]oxolan-3-yl] acetate.
What is the SMILES notation for [(2R,3R,4R,5S)-4,5-diacetyloxy-2-[(4R)-3-acetyl-2-sulfanylidene-1,3-oxazolidin-4-yl]oxolan-3-yl] acetate?
The canonical SMILES for [(2R,3R,4R,5S)-4,5-diacetyloxy-2-[(4R)-3-acetyl-2-sulfanylidene-1,3-oxazolidin-4-yl]oxolan-3-yl] acetate is CC(=O)O[C@@H]1O[C@H]([C@H]2COC(=S)N2C(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4R,5S)-4,5-diacetyloxy-2-[(4R)-3-acetyl-2-sulfanylidene-1,3-oxazolidin-4-yl]oxolan-3-yl] acetate?
The InChIKey is NAKGYGSDAOWAQI-DHGKCCLASA-N. The full InChI is InChI=1S/C15H19NO9S/c1-6(17)16-10(5-21-15(16)26)11-12(22-7(2)18)13(23-8(3)19)14(25-11)24-9(4)20/h10-14H,5H2,1-4H3/t10-,11-,12-,13-,14-/m1/s1.
What are the key properties of [(2R,3R,4R,5S)-4,5-diacetyloxy-2-[(4R)-3-acetyl-2-sulfanylidene-1,3-oxazolidin-4-yl]oxolan-3-yl] acetate?
[(2R,3R,4R,5S)-4,5-diacetyloxy-2-[(4R)-3-acetyl-2-sulfanylidene-1,3-oxazolidin-4-yl]oxolan-3-yl] acetate has a molecular weight of 389.38 g/mol, XLogP of -0.33, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5S)-4,5-diacetyloxy-2-[(4R)-3-acetyl-2-sulfanylidene-1,3-oxazolidin-4-yl]oxolan-3-yl] acetate is sourced from PubChem (CID 11200095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).