ethyl 2-[(4aR,6S,7S,7aS)-6-imidazol-1-yl-2-phenyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-7-yl]acetate

C19H22N2O5 — CID 101232906

IUPACethyl 2-[(4aR,6S,7S,7aS)-6-imidazol-1-yl-2-phenyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-7-yl]acetate
SMILESCCOC(=O)C[C@H]1[C@@H]2OC(c3ccccc3)OC[C@H]2O[C@@H]1n1ccnc1
InChIInChI=1S/C19H22N2O5/c1-2-23-16(22)10-14-17-15(25-18(14)21-9-8-20-12-21)11-24-19(26-17)13-6-4-3-5-7-13/h3-9,12,14-15,17-19H,2,10-11H2,1H3/t14-,15+,17-,18-,19?/m0/s1
InChIKeyNEVABLMVTOAEEH-FFZZFDENSA-N
MW358.39 g/mol
LogP2.46
Rot. Bonds5

About ethyl 2-[(4aR,6S,7S,7aS)-6-imidazol-1-yl-2-phenyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-7-yl]acetate

ethyl 2-[(4aR,6S,7S,7aS)-6-imidazol-1-yl-2-phenyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-7-yl]acetate (PubChem CID 101232906) has the molecular formula C19H22N2O5 and a molecular weight of 358.39 g/mol. Its IUPAC name is ethyl 2-[(4aR,6S,7S,7aS)-6-imidazol-1-yl-2-phenyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-7-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(4aR,6S,7S,7aS)-6-imidazol-1-yl-2-phenyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-7-yl]acetate
PubChem CID101232906
Molecular FormulaC19H22N2O5
Molecular Weight358.39 g/mol
Exact Mass358.15
IUPAC Nameethyl 2-[(4aR,6S,7S,7aS)-6-imidazol-1-yl-2-phenyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-7-yl]acetate
SMILESCCOC(=O)C[C@H]1[C@@H]2OC(c3ccccc3)OC[C@H]2O[C@@H]1n1ccnc1
InChIInChI=1S/C19H22N2O5/c1-2-23-16(22)10-14-17-15(25-18(14)21-9-8-20-12-21)11-24-19(26-17)13-6-4-3-5-7-13/h3-9,12,14-15,17-19H,2,10-11H2,1H3/t14-,15+,17-,18-,19?/m0/s1
InChIKeyNEVABLMVTOAEEH-FFZZFDENSA-N
XLogP2.46
TPSA71.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[(4aR,6S,7S,7aS)-6-imidazol-1-yl-2-phenyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-7-yl]acetate with MolForge

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Related Compounds

ethyl (2S)-2-[(4R,4aR,8aS)-2,6-diphenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]-2-hydroxyacetate
CID 12881837
6-ethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 73455690
(1R,2R,4R,7S,9R,12R)-4,12-diphenyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,7]tridecane
CID 15481441
2,2,2-trichloroethyl 2-[(3S,7S)-6-hydroxy-9-phenyl-2,8,10-trioxa-4-azatricyclo[5.4.0.03,5]undecan-4-yl]acetate
CID 118450137
diethyl (1S,2S,6R)-2-[(2R,4S,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]-7-oxa-3,4-diazabicyclo[4.1.0]heptane-3,4-dicarboxylate
CID 164683109
(7-acetyloxy-6-ethylsulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl) acetate
CID 20832545
ethyl 2-[[(1S,3R,8S,10R,12S,13R)-12-ethenyl-6-phenyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecan-13-yl]oxy]acetate
CID 177445588
methyl 2-[(2S,4aR,6R,7R,7aR)-7-azido-2-phenyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-6-yl]acetate
CID 139066671
8-(ethoxymethoxy)-6-methoxy-2-phenyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-7-one
CID 59012601
8-amino-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxamide
CID 167154170
(2S,4aS,6R,7S,8S,8aR)-8-amino-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 97042179
[(2S,4aR,6S,7R,8R,8aS)-6-ethylsulfanyl-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate
CID 11302672

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4aR,6S,7S,7aS)-6-imidazol-1-yl-2-phenyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-7-yl]acetate?
The IUPAC name of ethyl 2-[(4aR,6S,7S,7aS)-6-imidazol-1-yl-2-phenyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-7-yl]acetate (CID 101232906) is ethyl 2-[(4aR,6S,7S,7aS)-6-imidazol-1-yl-2-phenyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-7-yl]acetate.
What is the SMILES notation for ethyl 2-[(4aR,6S,7S,7aS)-6-imidazol-1-yl-2-phenyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-7-yl]acetate?
The canonical SMILES for ethyl 2-[(4aR,6S,7S,7aS)-6-imidazol-1-yl-2-phenyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-7-yl]acetate is CCOC(=O)C[C@H]1[C@@H]2OC(c3ccccc3)OC[C@H]2O[C@@H]1n1ccnc1.
What is the InChIKey of ethyl 2-[(4aR,6S,7S,7aS)-6-imidazol-1-yl-2-phenyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-7-yl]acetate?
The InChIKey is NEVABLMVTOAEEH-FFZZFDENSA-N. The full InChI is InChI=1S/C19H22N2O5/c1-2-23-16(22)10-14-17-15(25-18(14)21-9-8-20-12-21)11-24-19(26-17)13-6-4-3-5-7-13/h3-9,12,14-15,17-19H,2,10-11H2,1H3/t14-,15+,17-,18-,19?/m0/s1.
What are the key properties of ethyl 2-[(4aR,6S,7S,7aS)-6-imidazol-1-yl-2-phenyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-7-yl]acetate?
ethyl 2-[(4aR,6S,7S,7aS)-6-imidazol-1-yl-2-phenyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-7-yl]acetate has a molecular weight of 358.39 g/mol, XLogP of 2.46, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4aR,6S,7S,7aS)-6-imidazol-1-yl-2-phenyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-7-yl]acetate is sourced from PubChem (CID 101232906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).