[(2S)-2-[(3aS,4R,6R,6aS)-4-acetyloxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-acetyloxyethyl] acetate

C15H22O9 — CID 23659756

IUPAC[(2S)-2-[(3aS,4R,6R,6aS)-4-acetyloxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-acetyloxyethyl] acetate
SMILESCC(=O)OC[C@H](OC(C)=O)[C@H]1O[C@H](OC(C)=O)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C15H22O9/c1-7(16)19-6-10(20-8(2)17)11-12-13(24-15(4,5)23-12)14(22-11)21-9(3)18/h10-14H,6H2,1-5H3/t10-,11+,12-,13-,14-/m0/s1
InChIKeyNOSVZZKGBHQYOJ-NDKCEZKHSA-N
MW346.33 g/mol
LogP0.29
Rot. Bonds5

About [(2S)-2-[(3aS,4R,6R,6aS)-4-acetyloxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-acetyloxyethyl] acetate

[(2S)-2-[(3aS,4R,6R,6aS)-4-acetyloxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-acetyloxyethyl] acetate (PubChem CID 23659756) has the molecular formula C15H22O9 and a molecular weight of 346.33 g/mol. Its IUPAC name is [(2S)-2-[(3aS,4R,6R,6aS)-4-acetyloxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-acetyloxyethyl] acetate.

Molecular Properties

Compound Name[(2S)-2-[(3aS,4R,6R,6aS)-4-acetyloxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-acetyloxyethyl] acetate
PubChem CID23659756
Molecular FormulaC15H22O9
Molecular Weight346.33 g/mol
Exact Mass346.13
IUPAC Name[(2S)-2-[(3aS,4R,6R,6aS)-4-acetyloxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-acetyloxyethyl] acetate
SMILESCC(=O)OC[C@H](OC(C)=O)[C@H]1O[C@H](OC(C)=O)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C15H22O9/c1-7(16)19-6-10(20-8(2)17)11-12-13(24-15(4,5)23-12)14(22-11)21-9(3)18/h10-14H,6H2,1-5H3/t10-,11+,12-,13-,14-/m0/s1
InChIKeyNOSVZZKGBHQYOJ-NDKCEZKHSA-N
XLogP0.29
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.33
LogP ≤ 50.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(2S)-2-[(3aS,4R,6R,6aS)-4-acetyloxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-acetyloxyethyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(3aS,4R,6R,6aS)-4-acetyloxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-acetyloxyethyl] acetate?
The IUPAC name of [(2S)-2-[(3aS,4R,6R,6aS)-4-acetyloxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-acetyloxyethyl] acetate (CID 23659756) is [(2S)-2-[(3aS,4R,6R,6aS)-4-acetyloxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-acetyloxyethyl] acetate.
What is the SMILES notation for [(2S)-2-[(3aS,4R,6R,6aS)-4-acetyloxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-acetyloxyethyl] acetate?
The canonical SMILES for [(2S)-2-[(3aS,4R,6R,6aS)-4-acetyloxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-acetyloxyethyl] acetate is CC(=O)OC[C@H](OC(C)=O)[C@H]1O[C@H](OC(C)=O)[C@H]2OC(C)(C)O[C@H]21.
What is the InChIKey of [(2S)-2-[(3aS,4R,6R,6aS)-4-acetyloxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-acetyloxyethyl] acetate?
The InChIKey is NOSVZZKGBHQYOJ-NDKCEZKHSA-N. The full InChI is InChI=1S/C15H22O9/c1-7(16)19-6-10(20-8(2)17)11-12-13(24-15(4,5)23-12)14(22-11)21-9(3)18/h10-14H,6H2,1-5H3/t10-,11+,12-,13-,14-/m0/s1.
What are the key properties of [(2S)-2-[(3aS,4R,6R,6aS)-4-acetyloxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-acetyloxyethyl] acetate?
[(2S)-2-[(3aS,4R,6R,6aS)-4-acetyloxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-acetyloxyethyl] acetate has a molecular weight of 346.33 g/mol, XLogP of 0.29, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(3aS,4R,6R,6aS)-4-acetyloxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-acetyloxyethyl] acetate is sourced from PubChem (CID 23659756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).