[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-thiocyanatooxan-2-yl]methyl acetate

C15H19NO9S — CID 11111900

IUPAC[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-thiocyanatooxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](SC#N)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C15H19NO9S/c1-7(17)21-5-11-12(22-8(2)18)13(23-9(3)19)14(24-10(4)20)15(25-11)26-6-16/h11-15H,5H2,1-4H3/t11-,12-,13+,14-,15+/m1/s1
InChIKeyQTQCVHQWXQCSCO-QMIVOQANSA-N
MW389.38 g/mol
LogP0.28
Rot. Bonds6

About [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-thiocyanatooxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-thiocyanatooxan-2-yl]methyl acetate (PubChem CID 11111900) has the molecular formula C15H19NO9S and a molecular weight of 389.38 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-thiocyanatooxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-thiocyanatooxan-2-yl]methyl acetate
PubChem CID11111900
Molecular FormulaC15H19NO9S
Molecular Weight389.38 g/mol
Exact Mass389.08
IUPAC Name[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-thiocyanatooxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](SC#N)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C15H19NO9S/c1-7(17)21-5-11-12(22-8(2)18)13(23-9(3)19)14(24-10(4)20)15(25-11)26-6-16/h11-15H,5H2,1-4H3/t11-,12-,13+,14-,15+/m1/s1
InChIKeyQTQCVHQWXQCSCO-QMIVOQANSA-N
XLogP0.28
TPSA138.22 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.38
LogP ≤ 50.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-thiocyanatooxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-thiocyanatooxan-2-yl]methyl acetate (CID 11111900) is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-thiocyanatooxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-thiocyanatooxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-thiocyanatooxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](SC#N)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-thiocyanatooxan-2-yl]methyl acetate?
The InChIKey is QTQCVHQWXQCSCO-QMIVOQANSA-N. The full InChI is InChI=1S/C15H19NO9S/c1-7(17)21-5-11-12(22-8(2)18)13(23-9(3)19)14(24-10(4)20)15(25-11)26-6-16/h11-15H,5H2,1-4H3/t11-,12-,13+,14-,15+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-thiocyanatooxan-2-yl]methyl acetate?
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-thiocyanatooxan-2-yl]methyl acetate has a molecular weight of 389.38 g/mol, XLogP of 0.28, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-thiocyanatooxan-2-yl]methyl acetate is sourced from PubChem (CID 11111900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).