[(3aR,5S,6E,6aR)-6-(2-ethoxy-2-oxoethylidene)-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]methyl benzoate

C19H22O7 — CID 101040586

IUPAC[(3aR,5S,6E,6aR)-6-(2-ethoxy-2-oxoethylidene)-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]methyl benzoate
SMILESCCOC(=O)/C=C1/[C@H]2OC(C)(C)O[C@H]2O[C@@H]1COC(=O)c1ccccc1
InChIInChI=1S/C19H22O7/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/h5-10,14,16,18H,4,11H2,1-3H3/b13-10+/t14-,16-,18-/m1/s1
InChIKeyCNVOZMCACWUXQO-BZOPFQNJSA-N
MW362.38 g/mol
LogP2.21
Rot. Bonds5

About [(3aR,5S,6E,6aR)-6-(2-ethoxy-2-oxoethylidene)-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]methyl benzoate

[(3aR,5S,6E,6aR)-6-(2-ethoxy-2-oxoethylidene)-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]methyl benzoate (PubChem CID 101040586) has the molecular formula C19H22O7 and a molecular weight of 362.38 g/mol. Its IUPAC name is [(3aR,5S,6E,6aR)-6-(2-ethoxy-2-oxoethylidene)-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]methyl benzoate.

Molecular Properties

Compound Name[(3aR,5S,6E,6aR)-6-(2-ethoxy-2-oxoethylidene)-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]methyl benzoate
PubChem CID101040586
Molecular FormulaC19H22O7
Molecular Weight362.38 g/mol
Exact Mass362.14
IUPAC Name[(3aR,5S,6E,6aR)-6-(2-ethoxy-2-oxoethylidene)-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]methyl benzoate
SMILESCCOC(=O)/C=C1/[C@H]2OC(C)(C)O[C@H]2O[C@@H]1COC(=O)c1ccccc1
InChIInChI=1S/C19H22O7/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/h5-10,14,16,18H,4,11H2,1-3H3/b13-10+/t14-,16-,18-/m1/s1
InChIKeyCNVOZMCACWUXQO-BZOPFQNJSA-N
XLogP2.21
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.38
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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

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Related Compounds

[(3aR,5R,6R,6aR)-6-benzoyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl benzoate
CID 163337717
ethyl (2Z)-2-[(3aR,5S,6aR)-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyethyl]-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-ylidene]acetate
CID 44515195
[(3aR,5S,6R,6aR)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl benzoate
CID 15698971
[(3aS,5R,6aS)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl benzoate
CID 58696773
[(5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl benzoate
CID 18664236
[(2R)-2-[(4R,5R)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethyl] benzoate
CID 132597062
[(3aR,4R,6R,6aS)-2,2-dimethyl-4-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate
CID 73056661
ethyl (E)-3-methoxy-3-phenylprop-2-enoate
CID 68584261
CID 158970570
CID 158970570
[(2R)-2-benzoyloxy-2-[(4R,5S)-5-[(1R)-1,2-dibenzoyloxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl] benzoate
CID 99684130
[3-(benzoyloxymethyl)oxiran-2-yl]methyl benzoate
CID 85086924
(2,2-dimethyl-6-oxo-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl)methyl acetate
CID 75148574

Frequently Asked Questions

What is the IUPAC name of [(3aR,5S,6E,6aR)-6-(2-ethoxy-2-oxoethylidene)-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]methyl benzoate?
The IUPAC name of [(3aR,5S,6E,6aR)-6-(2-ethoxy-2-oxoethylidene)-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]methyl benzoate (CID 101040586) is [(3aR,5S,6E,6aR)-6-(2-ethoxy-2-oxoethylidene)-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]methyl benzoate.
What is the SMILES notation for [(3aR,5S,6E,6aR)-6-(2-ethoxy-2-oxoethylidene)-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]methyl benzoate?
The canonical SMILES for [(3aR,5S,6E,6aR)-6-(2-ethoxy-2-oxoethylidene)-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]methyl benzoate is CCOC(=O)/C=C1/[C@H]2OC(C)(C)O[C@H]2O[C@@H]1COC(=O)c1ccccc1.
What is the InChIKey of [(3aR,5S,6E,6aR)-6-(2-ethoxy-2-oxoethylidene)-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]methyl benzoate?
The InChIKey is CNVOZMCACWUXQO-BZOPFQNJSA-N. The full InChI is InChI=1S/C19H22O7/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/h5-10,14,16,18H,4,11H2,1-3H3/b13-10+/t14-,16-,18-/m1/s1.
What are the key properties of [(3aR,5S,6E,6aR)-6-(2-ethoxy-2-oxoethylidene)-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]methyl benzoate?
[(3aR,5S,6E,6aR)-6-(2-ethoxy-2-oxoethylidene)-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]methyl benzoate has a molecular weight of 362.38 g/mol, XLogP of 2.21, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,5S,6E,6aR)-6-(2-ethoxy-2-oxoethylidene)-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]methyl benzoate is sourced from PubChem (CID 101040586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).