[(2R,3R,4R)-2,3,4-triacetyloxy-4-[(2R)-5-oxooxolan-2-yl]butyl] acetate

C16H22O10 — CID 11474267

IUPAC[(2R,3R,4R)-2,3,4-triacetyloxy-4-[(2R)-5-oxooxolan-2-yl]butyl] acetate
SMILESCC(=O)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1CCC(=O)O1
InChIInChI=1S/C16H22O10/c1-8(17)22-7-13(23-9(2)18)16(25-11(4)20)15(24-10(3)19)12-5-6-14(21)26-12/h12-13,15-16H,5-7H2,1-4H3/t12-,13-,15-,16-/m1/s1
InChIKeyDRAYGRUHCIFJPW-RRCSTGOVSA-N
MW374.34 g/mol
LogP0.05
Rot. Bonds8

About [(2R,3R,4R)-2,3,4-triacetyloxy-4-[(2R)-5-oxooxolan-2-yl]butyl] acetate

[(2R,3R,4R)-2,3,4-triacetyloxy-4-[(2R)-5-oxooxolan-2-yl]butyl] acetate (PubChem CID 11474267) has the molecular formula C16H22O10 and a molecular weight of 374.34 g/mol. Its IUPAC name is [(2R,3R,4R)-2,3,4-triacetyloxy-4-[(2R)-5-oxooxolan-2-yl]butyl] acetate.

Molecular Properties

Compound Name[(2R,3R,4R)-2,3,4-triacetyloxy-4-[(2R)-5-oxooxolan-2-yl]butyl] acetate
PubChem CID11474267
Molecular FormulaC16H22O10
Molecular Weight374.34 g/mol
Exact Mass374.12
IUPAC Name[(2R,3R,4R)-2,3,4-triacetyloxy-4-[(2R)-5-oxooxolan-2-yl]butyl] acetate
SMILESCC(=O)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1CCC(=O)O1
InChIInChI=1S/C16H22O10/c1-8(17)22-7-13(23-9(2)18)16(25-11(4)20)15(24-10(3)19)12-5-6-14(21)26-12/h12-13,15-16H,5-7H2,1-4H3/t12-,13-,15-,16-/m1/s1
InChIKeyDRAYGRUHCIFJPW-RRCSTGOVSA-N
XLogP0.05
TPSA131.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.34
LogP ≤ 50.05
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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Related Compounds

[(2R,3S,4R,7R,8S,9R)-2,3,4,7,8,9,10-heptaacetyloxydecyl] acetate
CID 101457438
[(2S,3S,4R,5S,6R,7S)-2,3,4,5,6,7,8-heptaacetyloxyoctyl] acetate
CID 10907981
[(2R,3R,4R)-2,3,4-triacetyloxy-4-[(2S,5S)-3-ethanethioyl-2-phenyl-1,3-oxazolidin-5-yl]butyl] acetate
CID 53381831
[(2S,3R,4R)-2,3,4-triacetyloxy-5-hydroxypentyl] acetate
CID 10990808
[(2R,3R,4R)-2,3,4-triacetyloxy-5-amino-5-oxopentyl] acetate
CID 2729263
[(3S,4R)-3,4,5-triacetyloxy-2-(1-acetyloxyethoxy)pentyl] acetate
CID 89319583
[(2R,3S,4R)-3,4,5-triacetyloxy-2-methylpentyl] acetate
CID 11723388
[(2R,3R,4R,5S)-2,3,4,5-tetraacetyloxy-6-methoxyhexyl] acetate
CID 91751656
[(2R,3R,4R,5S)-2,3,5,6-tetraacetyloxy-4-fluorohexyl] acetate
CID 22216924
(2,3,4-triacetyloxy-6-oxohexyl) acetate
CID 559393
[(2R,3R,4S)-2,3,4-triacetyloxy-4-cyanobutyl] acetate
CID 7037283
[(2R,3S)-2,3-diacetyloxy-3-[(1S,6S)-6-formyl-3,4-dimethylcyclohex-3-en-1-yl]propyl] acetate
CID 10970272

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R)-2,3,4-triacetyloxy-4-[(2R)-5-oxooxolan-2-yl]butyl] acetate?
The IUPAC name of [(2R,3R,4R)-2,3,4-triacetyloxy-4-[(2R)-5-oxooxolan-2-yl]butyl] acetate (CID 11474267) is [(2R,3R,4R)-2,3,4-triacetyloxy-4-[(2R)-5-oxooxolan-2-yl]butyl] acetate.
What is the SMILES notation for [(2R,3R,4R)-2,3,4-triacetyloxy-4-[(2R)-5-oxooxolan-2-yl]butyl] acetate?
The canonical SMILES for [(2R,3R,4R)-2,3,4-triacetyloxy-4-[(2R)-5-oxooxolan-2-yl]butyl] acetate is CC(=O)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1CCC(=O)O1.
What is the InChIKey of [(2R,3R,4R)-2,3,4-triacetyloxy-4-[(2R)-5-oxooxolan-2-yl]butyl] acetate?
The InChIKey is DRAYGRUHCIFJPW-RRCSTGOVSA-N. The full InChI is InChI=1S/C16H22O10/c1-8(17)22-7-13(23-9(2)18)16(25-11(4)20)15(24-10(3)19)12-5-6-14(21)26-12/h12-13,15-16H,5-7H2,1-4H3/t12-,13-,15-,16-/m1/s1.
What are the key properties of [(2R,3R,4R)-2,3,4-triacetyloxy-4-[(2R)-5-oxooxolan-2-yl]butyl] acetate?
[(2R,3R,4R)-2,3,4-triacetyloxy-4-[(2R)-5-oxooxolan-2-yl]butyl] acetate has a molecular weight of 374.34 g/mol, XLogP of 0.05, 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-[(2R)-5-oxooxolan-2-yl]butyl] acetate is sourced from PubChem (CID 11474267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).