[(2R,3R,4R)-4,5-diacetyloxy-2-methyloxolan-3-yl] acetate;[(2R,3R,4R,5S)-4,5-diacetyloxy-2-methyloxolan-3-yl] acetate

C22H32O14 — CID 155887670

IUPAC[(2R,3R,4R)-4,5-diacetyloxy-2-methyloxolan-3-yl] acetate;[(2R,3R,4R,5S)-4,5-diacetyloxy-2-methyloxolan-3-yl] acetate
SMILESCC(=O)OC1O[C@H](C)[C@@H](OC(C)=O)[C@H]1OC(C)=O.CC(=O)O[C@@H]1O[C@H](C)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/2C11H16O7/c2*1-5-9(16-6(2)12)10(17-7(3)13)11(15-5)18-8(4)14/h2*5,9-11H,1-4H3/t5-,9-,10-,11?;5-,9-,10-,11+/m11/s1
InChIKeyLGJBUTKPPJZRCS-SNHXGDICSA-N
MW520.48 g/mol
LogP0.32
Rot. Bonds6

About [(2R,3R,4R)-4,5-diacetyloxy-2-methyloxolan-3-yl] acetate;[(2R,3R,4R,5S)-4,5-diacetyloxy-2-methyloxolan-3-yl] acetate

[(2R,3R,4R)-4,5-diacetyloxy-2-methyloxolan-3-yl] acetate;[(2R,3R,4R,5S)-4,5-diacetyloxy-2-methyloxolan-3-yl] acetate (PubChem CID 155887670) has the molecular formula C22H32O14 and a molecular weight of 520.48 g/mol. Its IUPAC name is [(2R,3R,4R)-4,5-diacetyloxy-2-methyloxolan-3-yl] acetate;[(2R,3R,4R,5S)-4,5-diacetyloxy-2-methyloxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4R)-4,5-diacetyloxy-2-methyloxolan-3-yl] acetate;[(2R,3R,4R,5S)-4,5-diacetyloxy-2-methyloxolan-3-yl] acetate
PubChem CID155887670
Molecular FormulaC22H32O14
Molecular Weight520.48 g/mol
Exact Mass520.18
IUPAC Name[(2R,3R,4R)-4,5-diacetyloxy-2-methyloxolan-3-yl] acetate;[(2R,3R,4R,5S)-4,5-diacetyloxy-2-methyloxolan-3-yl] acetate
SMILESCC(=O)OC1O[C@H](C)[C@@H](OC(C)=O)[C@H]1OC(C)=O.CC(=O)O[C@@H]1O[C@H](C)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/2C11H16O7/c2*1-5-9(16-6(2)12)10(17-7(3)13)11(15-5)18-8(4)14/h2*5,9-11H,1-4H3/t5-,9-,10-,11?;5-,9-,10-,11+/m11/s1
InChIKeyLGJBUTKPPJZRCS-SNHXGDICSA-N
XLogP0.32
TPSA176.26 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.48
LogP ≤ 50.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

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)-4,5-diacetyloxy-2-methyloxolan-3-yl] acetate;[(2R,3R,4R,5S)-4,5-diacetyloxy-2-methyloxolan-3-yl] acetate?
The IUPAC name of [(2R,3R,4R)-4,5-diacetyloxy-2-methyloxolan-3-yl] acetate;[(2R,3R,4R,5S)-4,5-diacetyloxy-2-methyloxolan-3-yl] acetate (CID 155887670) is [(2R,3R,4R)-4,5-diacetyloxy-2-methyloxolan-3-yl] acetate;[(2R,3R,4R,5S)-4,5-diacetyloxy-2-methyloxolan-3-yl] acetate.
What is the SMILES notation for [(2R,3R,4R)-4,5-diacetyloxy-2-methyloxolan-3-yl] acetate;[(2R,3R,4R,5S)-4,5-diacetyloxy-2-methyloxolan-3-yl] acetate?
The canonical SMILES for [(2R,3R,4R)-4,5-diacetyloxy-2-methyloxolan-3-yl] acetate;[(2R,3R,4R,5S)-4,5-diacetyloxy-2-methyloxolan-3-yl] acetate is CC(=O)OC1O[C@H](C)[C@@H](OC(C)=O)[C@H]1OC(C)=O.CC(=O)O[C@@H]1O[C@H](C)[C@@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4R)-4,5-diacetyloxy-2-methyloxolan-3-yl] acetate;[(2R,3R,4R,5S)-4,5-diacetyloxy-2-methyloxolan-3-yl] acetate?
The InChIKey is LGJBUTKPPJZRCS-SNHXGDICSA-N. The full InChI is InChI=1S/2C11H16O7/c2*1-5-9(16-6(2)12)10(17-7(3)13)11(15-5)18-8(4)14/h2*5,9-11H,1-4H3/t5-,9-,10-,11?;5-,9-,10-,11+/m11/s1.
What are the key properties of [(2R,3R,4R)-4,5-diacetyloxy-2-methyloxolan-3-yl] acetate;[(2R,3R,4R,5S)-4,5-diacetyloxy-2-methyloxolan-3-yl] acetate?
[(2R,3R,4R)-4,5-diacetyloxy-2-methyloxolan-3-yl] acetate;[(2R,3R,4R,5S)-4,5-diacetyloxy-2-methyloxolan-3-yl] acetate has a molecular weight of 520.48 g/mol, XLogP of 0.32, 6 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R)-4,5-diacetyloxy-2-methyloxolan-3-yl] acetate;[(2R,3R,4R,5S)-4,5-diacetyloxy-2-methyloxolan-3-yl] acetate is sourced from PubChem (CID 155887670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).