ethyl 2-[(3aR,5R,6R,6aR)-5-[(1R)-1,2-diacetyloxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetate

C17H26O9 — CID 22806642

IUPACethyl 2-[(3aR,5R,6R,6aR)-5-[(1R)-1,2-diacetyloxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetate
SMILESCCOC(=O)C[C@@H]1[C@H]([C@@H](COC(C)=O)OC(C)=O)O[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C17H26O9/c1-6-21-13(20)7-11-14(12(23-10(3)19)8-22-9(2)18)24-16-15(11)25-17(4,5)26-16/h11-12,14-16H,6-8H2,1-5H3/t11-,12-,14-,15-,16-/m1/s1
InChIKeyPNPWTRCWTACPCA-CCECPURYSA-N
MW374.39 g/mol
LogP0.93
Rot. Bonds7

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

ethyl 2-[(3aR,5R,6R,6aR)-5-[(1R)-1,2-diacetyloxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetate (PubChem CID 22806642) has the molecular formula C17H26O9 and a molecular weight of 374.39 g/mol. Its IUPAC name is ethyl 2-[(3aR,5R,6R,6aR)-5-[(1R)-1,2-diacetyloxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(3aR,5R,6R,6aR)-5-[(1R)-1,2-diacetyloxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetate
PubChem CID22806642
Molecular FormulaC17H26O9
Molecular Weight374.39 g/mol
Exact Mass374.16
IUPAC Nameethyl 2-[(3aR,5R,6R,6aR)-5-[(1R)-1,2-diacetyloxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetate
SMILESCCOC(=O)C[C@@H]1[C@H]([C@@H](COC(C)=O)OC(C)=O)O[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C17H26O9/c1-6-21-13(20)7-11-14(12(23-10(3)19)8-22-9(2)18)24-16-15(11)25-17(4,5)26-16/h11-12,14-16H,6-8H2,1-5H3/t11-,12-,14-,15-,16-/m1/s1
InChIKeyPNPWTRCWTACPCA-CCECPURYSA-N
XLogP0.93
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.39
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3aR,5R,6R,6aR)-5-[(1R)-1,2-diacetyloxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetate?
The IUPAC name of ethyl 2-[(3aR,5R,6R,6aR)-5-[(1R)-1,2-diacetyloxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetate (CID 22806642) is ethyl 2-[(3aR,5R,6R,6aR)-5-[(1R)-1,2-diacetyloxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetate.
What is the SMILES notation for ethyl 2-[(3aR,5R,6R,6aR)-5-[(1R)-1,2-diacetyloxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetate?
The canonical SMILES for ethyl 2-[(3aR,5R,6R,6aR)-5-[(1R)-1,2-diacetyloxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetate is CCOC(=O)C[C@@H]1[C@H]([C@@H](COC(C)=O)OC(C)=O)O[C@@H]2OC(C)(C)O[C@@H]21.
What is the InChIKey of ethyl 2-[(3aR,5R,6R,6aR)-5-[(1R)-1,2-diacetyloxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetate?
The InChIKey is PNPWTRCWTACPCA-CCECPURYSA-N. The full InChI is InChI=1S/C17H26O9/c1-6-21-13(20)7-11-14(12(23-10(3)19)8-22-9(2)18)24-16-15(11)25-17(4,5)26-16/h11-12,14-16H,6-8H2,1-5H3/t11-,12-,14-,15-,16-/m1/s1.
What are the key properties of ethyl 2-[(3aR,5R,6R,6aR)-5-[(1R)-1,2-diacetyloxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetate?
ethyl 2-[(3aR,5R,6R,6aR)-5-[(1R)-1,2-diacetyloxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetate has a molecular weight of 374.39 g/mol, XLogP of 0.93, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3aR,5R,6R,6aR)-5-[(1R)-1,2-diacetyloxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetate is sourced from PubChem (CID 22806642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).