[(2R,3R,4R)-2,3,4-triacetyloxy-4-(1,3-dithian-2-yl)butyl] acetate

C16H24O8S2 — CID 134878391

IUPAC[(2R,3R,4R)-2,3,4-triacetyloxy-4-(1,3-dithian-2-yl)butyl] acetate
SMILESCC(=O)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)C1SCCCS1
InChIInChI=1S/C16H24O8S2/c1-9(17)21-8-13(22-10(2)18)14(23-11(3)19)15(24-12(4)20)16-25-6-5-7-26-16/h13-16H,5-8H2,1-4H3/t13-,14-,15-/m1/s1
InChIKeyUKONKGRNSXNWGD-RBSFLKMASA-N
MW408.49 g/mol
LogP1.54
Rot. Bonds8

About [(2R,3R,4R)-2,3,4-triacetyloxy-4-(1,3-dithian-2-yl)butyl] acetate

[(2R,3R,4R)-2,3,4-triacetyloxy-4-(1,3-dithian-2-yl)butyl] acetate (PubChem CID 134878391) has the molecular formula C16H24O8S2 and a molecular weight of 408.49 g/mol. Its IUPAC name is [(2R,3R,4R)-2,3,4-triacetyloxy-4-(1,3-dithian-2-yl)butyl] acetate.

Molecular Properties

Compound Name[(2R,3R,4R)-2,3,4-triacetyloxy-4-(1,3-dithian-2-yl)butyl] acetate
PubChem CID134878391
Molecular FormulaC16H24O8S2
Molecular Weight408.49 g/mol
Exact Mass408.09
IUPAC Name[(2R,3R,4R)-2,3,4-triacetyloxy-4-(1,3-dithian-2-yl)butyl] acetate
SMILESCC(=O)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)C1SCCCS1
InChIInChI=1S/C16H24O8S2/c1-9(17)21-8-13(22-10(2)18)14(23-11(3)19)15(24-12(4)20)16-25-6-5-7-26-16/h13-16H,5-8H2,1-4H3/t13-,14-,15-/m1/s1
InChIKeyUKONKGRNSXNWGD-RBSFLKMASA-N
XLogP1.54
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.49
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R)-2,3,4-triacetyloxy-4-(1,3-dithian-2-yl)butyl] acetate?
The IUPAC name of [(2R,3R,4R)-2,3,4-triacetyloxy-4-(1,3-dithian-2-yl)butyl] acetate (CID 134878391) is [(2R,3R,4R)-2,3,4-triacetyloxy-4-(1,3-dithian-2-yl)butyl] acetate.
What is the SMILES notation for [(2R,3R,4R)-2,3,4-triacetyloxy-4-(1,3-dithian-2-yl)butyl] acetate?
The canonical SMILES for [(2R,3R,4R)-2,3,4-triacetyloxy-4-(1,3-dithian-2-yl)butyl] acetate is CC(=O)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)C1SCCCS1.
What is the InChIKey of [(2R,3R,4R)-2,3,4-triacetyloxy-4-(1,3-dithian-2-yl)butyl] acetate?
The InChIKey is UKONKGRNSXNWGD-RBSFLKMASA-N. The full InChI is InChI=1S/C16H24O8S2/c1-9(17)21-8-13(22-10(2)18)14(23-11(3)19)15(24-12(4)20)16-25-6-5-7-26-16/h13-16H,5-8H2,1-4H3/t13-,14-,15-/m1/s1.
What are the key properties of [(2R,3R,4R)-2,3,4-triacetyloxy-4-(1,3-dithian-2-yl)butyl] acetate?
[(2R,3R,4R)-2,3,4-triacetyloxy-4-(1,3-dithian-2-yl)butyl] acetate has a molecular weight of 408.49 g/mol, XLogP of 1.54, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R)-2,3,4-triacetyloxy-4-(1,3-dithian-2-yl)butyl] acetate is sourced from PubChem (CID 134878391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).