[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)oxan-2-yl]methyl acetate

C17H21NO10S2 — CID 12899861

IUPAC[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](N2C(=O)CSC2=S)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C17H21NO10S2/c1-7(19)24-5-11-13(25-8(2)20)14(26-9(3)21)15(27-10(4)22)16(28-11)18-12(23)6-30-17(18)29/h11,13-16H,5-6H2,1-4H3/t11-,13-,14+,15-,16-/m1/s1
InChIKeyLORNUQHGUJPMDH-YMILTQATSA-N
MW463.49 g/mol
LogP-0.07
Rot. Bonds6

About [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)oxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)oxan-2-yl]methyl acetate (PubChem CID 12899861) has the molecular formula C17H21NO10S2 and a molecular weight of 463.49 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)oxan-2-yl]methyl acetate
PubChem CID12899861
Molecular FormulaC17H21NO10S2
Molecular Weight463.49 g/mol
Exact Mass463.06
IUPAC Name[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](N2C(=O)CSC2=S)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C17H21NO10S2/c1-7(19)24-5-11-13(25-8(2)20)14(26-9(3)21)15(27-10(4)22)16(28-11)18-12(23)6-30-17(18)29/h11,13-16H,5-6H2,1-4H3/t11-,13-,14+,15-,16-/m1/s1
InChIKeyLORNUQHGUJPMDH-YMILTQATSA-N
XLogP-0.07
TPSA134.74 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.49
LogP ≤ 5-0.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'rhod_sat_A(33)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)oxan-2-yl]methyl acetate (CID 12899861) is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](N2C(=O)CSC2=S)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)oxan-2-yl]methyl acetate?
The InChIKey is LORNUQHGUJPMDH-YMILTQATSA-N. The full InChI is InChI=1S/C17H21NO10S2/c1-7(19)24-5-11-13(25-8(2)20)14(26-9(3)21)15(27-10(4)22)16(28-11)18-12(23)6-30-17(18)29/h11,13-16H,5-6H2,1-4H3/t11-,13-,14+,15-,16-/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)oxan-2-yl]methyl acetate?
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)oxan-2-yl]methyl acetate has a molecular weight of 463.49 g/mol, XLogP of -0.07, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)oxan-2-yl]methyl acetate is sourced from PubChem (CID 12899861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).