[(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

C15H19NO9S — CID 10068908

IUPAC[(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
SMILESCC(=O)OC[C@@H](OC(C)=O)[C@H]1O[C@@H](OC(C)=O)[C@@H]2OC(=S)N(C(C)=O)[C@@H]21
InChIInChI=1S/C15H19NO9S/c1-6(17)16-11-12(10(22-8(3)19)5-21-7(2)18)24-14(23-9(4)20)13(11)25-15(16)26/h10-14H,5H2,1-4H3/t10-,11-,12-,13-,14-/m1/s1
InChIKeyWSUFYCKCZKADRK-DHGKCCLASA-N
MW389.38 g/mol
LogP-0.33
Rot. Bonds5

About [(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

[(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 (PubChem CID 10068908) has the molecular formula C15H19NO9S and a molecular weight of 389.38 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID10068908
Molecular FormulaC15H19NO9S
Molecular Weight389.38 g/mol
Exact Mass389.08
IUPAC Name[(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
SMILESCC(=O)OC[C@@H](OC(C)=O)[C@H]1O[C@@H](OC(C)=O)[C@@H]2OC(=S)N(C(C)=O)[C@@H]21
InChIInChI=1S/C15H19NO9S/c1-6(17)16-11-12(10(22-8(3)19)5-21-7(2)18)24-14(23-9(4)20)13(11)25-15(16)26/h10-14H,5H2,1-4H3/t10-,11-,12-,13-,14-/m1/s1
InChIKeyWSUFYCKCZKADRK-DHGKCCLASA-N
XLogP-0.33
TPSA117.67 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
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)-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 with MolForge

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Related Compounds

[(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
[(2R,3R,4R,5S)-4,5-diacetyloxy-2-[(4R)-3-acetyl-2-sulfanylidene-1,3-oxazolidin-4-yl]oxolan-3-yl] acetate
CID 11200095
N-[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-N-methylacetamide
CID 5014575
[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)-6-acetyloxy-2-sulfanylidene-3a,4,6,6a-tetrahydro-3H-furo[3,4-d][1,3]oxazol-4-yl]-2-acetyloxyethyl] acetate
CID 10247084
[(1S,2R,6R,8S,9R)-12-acetyl-4,4-dimethyl-11-sulfanylidene-3,5,7,10-tetraoxa-12-azatricyclo[6.4.0.02,6]dodecan-9-yl]methyl acetate
CID 10427657
[(2R,3S)-3-[(4S,5R)-3-acetyl-5,6-diacetyloxy-2-sulfanylidene-1,3-oxazinan-4-yl]-2,3-diacetyloxypropyl] acetate
CID 10480765
N-[(3aR,5S,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-N-methylacetamide
CID 11915812
N-[(3aR,5S,6S,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-N-methylacetamide
CID 39355389
N-[(3aR,5S,6S,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-N-methylacetamide
CID 51055873
[(2R,3S,4S,5R)-4,5-diacetyloxy-2-[(5R)-3-acetyl-2-sulfanylidene-1,3-oxazolidin-5-yl]oxolan-3-yl] acetate
CID 101651301

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)OC[C@@H](OC(C)=O)[C@H]1O[C@@H](OC(C)=O)[C@@H]2OC(=S)N(C(C)=O)[C@@H]21.
What is the InChIKey of [(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?
The InChIKey is WSUFYCKCZKADRK-DHGKCCLASA-N. The full InChI is InChI=1S/C15H19NO9S/c1-6(17)16-11-12(10(22-8(3)19)5-21-7(2)18)24-14(23-9(4)20)13(11)25-15(16)26/h10-14H,5H2,1-4H3/t10-,11-,12-,13-,14-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 389.38 g/mol, XLogP of -0.33, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 10068908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).