[(3aR,5S,6R,6aR)-6-(2-ethoxy-2-oxoethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl benzoate

C19H24O7 — CID 15476979

IUPAC[(3aR,5S,6R,6aR)-6-(2-ethoxy-2-oxoethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl benzoate
SMILESCCOC(=O)C[C@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1COC(=O)c1ccccc1
InChIInChI=1S/C19H24O7/c1-4-22-15(20)10-13-14(24-18-16(13)25-19(2,3)26-18)11-23-17(21)12-8-6-5-7-9-12/h5-9,13-14,16,18H,4,10-11H2,1-3H3/t13-,14-,16-,18-/m1/s1
InChIKeyLQCQDGWYENHEKX-GZOSKZMVSA-N
MW364.39 g/mol
LogP2.29
Rot. Bonds6

About [(3aR,5S,6R,6aR)-6-(2-ethoxy-2-oxoethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl benzoate

[(3aR,5S,6R,6aR)-6-(2-ethoxy-2-oxoethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl benzoate (PubChem CID 15476979) has the molecular formula C19H24O7 and a molecular weight of 364.39 g/mol. Its IUPAC name is [(3aR,5S,6R,6aR)-6-(2-ethoxy-2-oxoethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl benzoate.

Molecular Properties

Compound Name[(3aR,5S,6R,6aR)-6-(2-ethoxy-2-oxoethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl benzoate
PubChem CID15476979
Molecular FormulaC19H24O7
Molecular Weight364.39 g/mol
Exact Mass364.15
IUPAC Name[(3aR,5S,6R,6aR)-6-(2-ethoxy-2-oxoethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl benzoate
SMILESCCOC(=O)C[C@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1COC(=O)c1ccccc1
InChIInChI=1S/C19H24O7/c1-4-22-15(20)10-13-14(24-18-16(13)25-19(2,3)26-18)11-23-17(21)12-8-6-5-7-9-12/h5-9,13-14,16,18H,4,10-11H2,1-3H3/t13-,14-,16-,18-/m1/s1
InChIKeyLQCQDGWYENHEKX-GZOSKZMVSA-N
XLogP2.29
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.39
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(3aR,5S,6R,6aR)-6-(2-ethoxy-2-oxoethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,5S,6R,6aR)-6-(2-ethoxy-2-oxoethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl benzoate?
The IUPAC name of [(3aR,5S,6R,6aR)-6-(2-ethoxy-2-oxoethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl benzoate (CID 15476979) is [(3aR,5S,6R,6aR)-6-(2-ethoxy-2-oxoethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl benzoate.
What is the SMILES notation for [(3aR,5S,6R,6aR)-6-(2-ethoxy-2-oxoethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl benzoate?
The canonical SMILES for [(3aR,5S,6R,6aR)-6-(2-ethoxy-2-oxoethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl benzoate is CCOC(=O)C[C@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1COC(=O)c1ccccc1.
What is the InChIKey of [(3aR,5S,6R,6aR)-6-(2-ethoxy-2-oxoethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl benzoate?
The InChIKey is LQCQDGWYENHEKX-GZOSKZMVSA-N. The full InChI is InChI=1S/C19H24O7/c1-4-22-15(20)10-13-14(24-18-16(13)25-19(2,3)26-18)11-23-17(21)12-8-6-5-7-9-12/h5-9,13-14,16,18H,4,10-11H2,1-3H3/t13-,14-,16-,18-/m1/s1.
What are the key properties of [(3aR,5S,6R,6aR)-6-(2-ethoxy-2-oxoethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl benzoate?
[(3aR,5S,6R,6aR)-6-(2-ethoxy-2-oxoethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl benzoate has a molecular weight of 364.39 g/mol, XLogP of 2.29, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,5S,6R,6aR)-6-(2-ethoxy-2-oxoethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl benzoate is sourced from PubChem (CID 15476979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).