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

C16H22O10 — CID 11417463

IUPAC[(2R,3R,4R)-2,3,4-triacetyloxy-4-[(2S)-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+/m0/s1
InChIKeyDRAYGRUHCIFJPW-SJXGUFTOSA-N
MW374.34 g/mol
LogP0.05
Rot. Bonds8

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

[(2R,3R,4R)-2,3,4-triacetyloxy-4-[(2S)-5-oxooxolan-2-yl]butyl] acetate (PubChem CID 11417463) 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-[(2S)-5-oxooxolan-2-yl]butyl] acetate.

Molecular Properties

Compound Name[(2R,3R,4R)-2,3,4-triacetyloxy-4-[(2S)-5-oxooxolan-2-yl]butyl] acetate
PubChem CID11417463
Molecular FormulaC16H22O10
Molecular Weight374.34 g/mol
Exact Mass374.12
IUPAC Name[(2R,3R,4R)-2,3,4-triacetyloxy-4-[(2S)-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+/m0/s1
InChIKeyDRAYGRUHCIFJPW-SJXGUFTOSA-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'}

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

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Related Compounds

Polyoxyethylene sorbitan monostearate
CID 22833389
PEG-4 Sorbitan Stearate
CID 91667948
2-(2-(3,4-Bis(2-hydroxyethoxy)tetrahydro-2-furanyl)-2-(2-hydroxyethoxy)ethoxy)ethyl dodecanoate
CID 443314
Polysorbate 40 (USAN:INN:BAN:NF)
CID 92329579
Tetradecanoic acid 2-hydroxy-1-(5-oxo-tetrahydro-furan-2-yl)-ethyl ester
CID 44338676
Tween 60
CID 24832100
Tetradecanoic acid (S)-2-hydroxy-1-((S)-5-oxo-tetrahydro-furan-2-yl)-ethyl ester
CID 10594456
4-[(1S,11R)-11-hydroxy-1-[(2R)-5-oxooxolan-2-yl]dodecoxy]-4-oxobutanoic acid
CID 164629066
Tetradecanoic acid (S)-2-hydroxy-1-((R)-5-oxo-tetrahydro-furan-2-yl)-ethyl ester
CID 10522262
Therlanubutanolide A
CID 156582491
(5R)-5-[(2R)-5-oxooxolan-2-yl]oxolan-2-one
CID 11062821
Polyoxyethylene glycol sorbitan tristearate
CID 86289077

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R)-2,3,4-triacetyloxy-4-[(2S)-5-oxooxolan-2-yl]butyl] acetate?
The IUPAC name of [(2R,3R,4R)-2,3,4-triacetyloxy-4-[(2S)-5-oxooxolan-2-yl]butyl] acetate (CID 11417463) is [(2R,3R,4R)-2,3,4-triacetyloxy-4-[(2S)-5-oxooxolan-2-yl]butyl] acetate.
What is the SMILES notation for [(2R,3R,4R)-2,3,4-triacetyloxy-4-[(2S)-5-oxooxolan-2-yl]butyl] acetate?
The canonical SMILES for [(2R,3R,4R)-2,3,4-triacetyloxy-4-[(2S)-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-[(2S)-5-oxooxolan-2-yl]butyl] acetate?
The InChIKey is DRAYGRUHCIFJPW-SJXGUFTOSA-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+/m0/s1.
What are the key properties of [(2R,3R,4R)-2,3,4-triacetyloxy-4-[(2S)-5-oxooxolan-2-yl]butyl] acetate?
[(2R,3R,4R)-2,3,4-triacetyloxy-4-[(2S)-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-[(2S)-5-oxooxolan-2-yl]butyl] acetate is sourced from PubChem (CID 11417463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).