[(2R,3S)-3-[(4S,5R)-3-acetyl-5,6-diacetyloxy-2-sulfanylidene-1,3-oxazinan-4-yl]-2,3-diacetyloxypropyl] acetate

C19H25NO12S — CID 10480765

About [(2R,3S)-3-[(4S,5R)-3-acetyl-5,6-diacetyloxy-2-sulfanylidene-1,3-oxazinan-4-yl]-2,3-diacetyloxypropyl] acetate

[(2R,3S)-3-[(4S,5R)-3-acetyl-5,6-diacetyloxy-2-sulfanylidene-1,3-oxazinan-4-yl]-2,3-diacetyloxypropyl] acetate (PubChem CID 10480765) has the molecular formula C19H25NO12S and a molecular weight of 491.47 g/mol. Its IUPAC name is [(2R,3S)-3-[(4S,5R)-3-acetyl-5,6-diacetyloxy-2-sulfanylidene-1,3-oxazinan-4-yl]-2,3-diacetyloxypropyl] acetate.

Molecular Properties

• Compound Name: [(2R,3S)-3-[(4S,5R)-3-acetyl-5,6-diacetyloxy-2-sulfanylidene-1,3-oxazinan-4-yl]-2,3-diacetyloxypropyl] acetate
• PubChem CID: 10480765
• Molecular Formula: C19H25NO12S
• Molecular Weight: 491.47 g/mol
• Exact Mass: 491.11
• IUPAC Name: [(2R,3S)-3-[(4S,5R)-3-acetyl-5,6-diacetyloxy-2-sulfanylidene-1,3-oxazinan-4-yl]-2,3-diacetyloxypropyl] acetate
• SMILES: CC(=O)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1[C@@H](OC(C)=O)C(OC(C)=O)OC(=S)N1C(C)=O
• InChI: InChI=1S/C19H25NO12S/c1-8(21)20-15(17(30-12(5)25)18(31-13(6)26)32-19(20)33)16(29-11(4)24)14(28-10(3)23)7-27-9(2)22/h14-18H,7H2,1-6H3/t14-,15+,16-,17-,18?/m1/s1
• InChIKey: SJHYYWJWMNKWGV-NLFSOYADSA-N
• XLogP: -0.23
• TPSA: 161.04 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.47
LogP ≤ 5	-0.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-[(4S,5R)-3-acetyl-5,6-diacetyloxy-2-sulfanylidene-1,3-oxazinan-4-yl]-2,3-diacetyloxypropyl] acetate?

The IUPAC name of [(2R,3S)-3-[(4S,5R)-3-acetyl-5,6-diacetyloxy-2-sulfanylidene-1,3-oxazinan-4-yl]-2,3-diacetyloxypropyl] acetate (CID 10480765) is [(2R,3S)-3-[(4S,5R)-3-acetyl-5,6-diacetyloxy-2-sulfanylidene-1,3-oxazinan-4-yl]-2,3-diacetyloxypropyl] acetate.

What is the SMILES notation for [(2R,3S)-3-[(4S,5R)-3-acetyl-5,6-diacetyloxy-2-sulfanylidene-1,3-oxazinan-4-yl]-2,3-diacetyloxypropyl] acetate?

The canonical SMILES for [(2R,3S)-3-[(4S,5R)-3-acetyl-5,6-diacetyloxy-2-sulfanylidene-1,3-oxazinan-4-yl]-2,3-diacetyloxypropyl] acetate is CC(=O)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1[C@@H](OC(C)=O)C(OC(C)=O)OC(=S)N1C(C)=O.

What is the InChIKey of [(2R,3S)-3-[(4S,5R)-3-acetyl-5,6-diacetyloxy-2-sulfanylidene-1,3-oxazinan-4-yl]-2,3-diacetyloxypropyl] acetate?

The InChIKey is SJHYYWJWMNKWGV-NLFSOYADSA-N. The full InChI is InChI=1S/C19H25NO12S/c1-8(21)20-15(17(30-12(5)25)18(31-13(6)26)32-19(20)33)16(29-11(4)24)14(28-10(3)23)7-27-9(2)22/h14-18H,7H2,1-6H3/t14-,15+,16-,17-,18?/m1/s1.

What are the key properties of [(2R,3S)-3-[(4S,5R)-3-acetyl-5,6-diacetyloxy-2-sulfanylidene-1,3-oxazinan-4-yl]-2,3-diacetyloxypropyl] acetate?

[(2R,3S)-3-[(4S,5R)-3-acetyl-5,6-diacetyloxy-2-sulfanylidene-1,3-oxazinan-4-yl]-2,3-diacetyloxypropyl] acetate has a molecular weight of 491.47 g/mol, XLogP of -0.23, 8 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S)-3-[(4S,5R)-3-acetyl-5,6-diacetyloxy-2-sulfanylidene-1,3-oxazinan-4-yl]-2,3-diacetyloxypropyl] acetate is sourced from PubChem (CID 10480765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).