[(2S)-2-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-acetyloxyethyl] acetate

C13H20O7 — CID 15736637

IUPAC[(2S)-2-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-acetyloxyethyl] acetate
SMILESCC(=O)OC[C@H](OC(C)=O)[C@@H]1C[C@H]2OC(C)(C)O[C@H]2O1
InChIInChI=1S/C13H20O7/c1-7(14)16-6-11(17-8(2)15)9-5-10-12(18-9)20-13(3,4)19-10/h9-12H,5-6H2,1-4H3/t9-,10+,11-,12+/m0/s1
InChIKeyBLVBMYFDPZDFIG-WHOHXGKFSA-N
MW288.30 g/mol
LogP0.75
Rot. Bonds4

About [(2S)-2-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-acetyloxyethyl] acetate

[(2S)-2-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-acetyloxyethyl] acetate (PubChem CID 15736637) has the molecular formula C13H20O7 and a molecular weight of 288.30 g/mol. Its IUPAC name is [(2S)-2-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-acetyloxyethyl] acetate.

Molecular Properties

Compound Name[(2S)-2-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-acetyloxyethyl] acetate
PubChem CID15736637
Molecular FormulaC13H20O7
Molecular Weight288.30 g/mol
Exact Mass288.12
IUPAC Name[(2S)-2-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-acetyloxyethyl] acetate
SMILESCC(=O)OC[C@H](OC(C)=O)[C@@H]1C[C@H]2OC(C)(C)O[C@H]2O1
InChIInChI=1S/C13H20O7/c1-7(14)16-6-11(17-8(2)15)9-5-10-12(18-9)20-13(3,4)19-10/h9-12H,5-6H2,1-4H3/t9-,10+,11-,12+/m0/s1
InChIKeyBLVBMYFDPZDFIG-WHOHXGKFSA-N
XLogP0.75
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(2S)-2-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-acetyloxyethyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-acetyloxyethyl] acetate?
The IUPAC name of [(2S)-2-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-acetyloxyethyl] acetate (CID 15736637) is [(2S)-2-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-acetyloxyethyl] acetate.
What is the SMILES notation for [(2S)-2-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-acetyloxyethyl] acetate?
The canonical SMILES for [(2S)-2-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-acetyloxyethyl] acetate is CC(=O)OC[C@H](OC(C)=O)[C@@H]1C[C@H]2OC(C)(C)O[C@H]2O1.
What is the InChIKey of [(2S)-2-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-acetyloxyethyl] acetate?
The InChIKey is BLVBMYFDPZDFIG-WHOHXGKFSA-N. The full InChI is InChI=1S/C13H20O7/c1-7(14)16-6-11(17-8(2)15)9-5-10-12(18-9)20-13(3,4)19-10/h9-12H,5-6H2,1-4H3/t9-,10+,11-,12+/m0/s1.
What are the key properties of [(2S)-2-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-acetyloxyethyl] acetate?
[(2S)-2-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-acetyloxyethyl] acetate has a molecular weight of 288.30 g/mol, XLogP of 0.75, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-acetyloxyethyl] acetate is sourced from PubChem (CID 15736637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).