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

C22H28O7 — CID 177445588

IUPACethyl 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
SMILESC=C[C@@H]1O[C@@H]2C[C@@H]3OC(c4ccccc4)OC[C@H]3O[C@H]2C[C@H]1OCC(=O)OCC
InChIInChI=1S/C22H28O7/c1-3-15-16(25-13-21(23)24-4-2)10-17-18(27-15)11-19-20(28-17)12-26-22(29-19)14-8-6-5-7-9-14/h3,5-9,15-20,22H,1,4,10-13H2,2H3/t15-,16+,17-,18+,19-,20+,22?/m0/s1
InChIKeyVNQRRTNVGIPYEZ-WCEOIYHYSA-N
MW404.46 g/mol
LogP2.55
Rot. Bonds6

About 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

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 (PubChem CID 177445588) has the molecular formula C22H28O7 and a molecular weight of 404.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID177445588
Molecular FormulaC22H28O7
Molecular Weight404.46 g/mol
Exact Mass404.18
IUPAC Nameethyl 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
SMILESC=C[C@@H]1O[C@@H]2C[C@@H]3OC(c4ccccc4)OC[C@H]3O[C@H]2C[C@H]1OCC(=O)OCC
InChIInChI=1S/C22H28O7/c1-3-15-16(25-13-21(23)24-4-2)10-17-18(27-15)11-19-20(28-17)12-26-22(29-19)14-8-6-5-7-9-14/h3,5-9,15-20,22H,1,4,10-13H2,2H3/t15-,16+,17-,18+,19-,20+,22?/m0/s1
InChIKeyVNQRRTNVGIPYEZ-WCEOIYHYSA-N
XLogP2.55
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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CID 11428059
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
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
(1R,3R,7R,9R,11S)-11-phenyl-2,6,10,12-tetraoxatricyclo[7.4.0.03,7]tridecan-5-one
CID 24895717
(2R,4aR,6R,7R,8aS)-7-ethenoxy-2-phenyl-6-prop-2-enyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxine
CID 16724445
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
ethyl 3-formyl-4-[(2R,4S,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]-1H-pyrrole-2-carboxylate
CID 25193759
(1R,2R,6R,7S,9R)-5-[(1R,2R,6R,7S,9R)-4-oxo-12-phenyl-7-prop-2-enoxy-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridecane-5-carbonyl]-12-phenyl-7-prop-2-enoxy-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridecan-4-one
CID 102204485
N-[(4aR,6S,7R,8R,8aR)-8-hydroxy-2-phenyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 101094970
ethyl (E)-3-[(2R,3R)-3-[(2R,4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]oxiran-2-yl]prop-2-enoate
CID 11278641
[(2R,4aR,7R,8aS)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 4-methylbenzoate
CID 96925827

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C[C@@H]1O[C@@H]2C[C@@H]3OC(c4ccccc4)OC[C@H]3O[C@H]2C[C@H]1OCC(=O)OCC.
What is the InChIKey of 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?
The InChIKey is VNQRRTNVGIPYEZ-WCEOIYHYSA-N. The full InChI is InChI=1S/C22H28O7/c1-3-15-16(25-13-21(23)24-4-2)10-17-18(27-15)11-19-20(28-17)12-26-22(29-19)14-8-6-5-7-9-14/h3,5-9,15-20,22H,1,4,10-13H2,2H3/t15-,16+,17-,18+,19-,20+,22?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 404.46 g/mol, XLogP of 2.55, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 177445588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).