ethyl (E)-4-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]but-2-enoate

C17H26O7 — CID 10315329

IUPACethyl (E)-4-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]but-2-enoate
SMILESCCOC(=O)/C=C/C[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C17H26O7/c1-6-19-11(18)9-7-8-10-12-13(22-16(2,3)21-12)14-15(20-10)24-17(4,5)23-14/h7,9-10,12-15H,6,8H2,1-5H3/b9-7+/t10-,12+,13+,14-,15-/m1/s1
InChIKeyZVXZTWAYKLYYOP-IDIKPLMWSA-N
MW342.39 g/mol
LogP1.89
Rot. Bonds4

About ethyl (E)-4-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]but-2-enoate

ethyl (E)-4-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]but-2-enoate (PubChem CID 10315329) has the molecular formula C17H26O7 and a molecular weight of 342.39 g/mol. Its IUPAC name is ethyl (E)-4-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]but-2-enoate
PubChem CID10315329
Molecular FormulaC17H26O7
Molecular Weight342.39 g/mol
Exact Mass342.17
IUPAC Nameethyl (E)-4-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]but-2-enoate
SMILESCCOC(=O)/C=C/C[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C17H26O7/c1-6-19-11(18)9-7-8-10-12-13(22-16(2,3)21-12)14-15(20-10)24-17(4,5)23-14/h7,9-10,12-15H,6,8H2,1-5H3/b9-7+/t10-,12+,13+,14-,15-/m1/s1
InChIKeyZVXZTWAYKLYYOP-IDIKPLMWSA-N
XLogP1.89
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl (E)-4-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]but-2-enoate with MolForge

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Related Compounds

ethyl (E)-2-fluoro-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]prop-2-enoate
CID 176421969
Galactopyranose, 6-O-(2,3-dideoxy-alpha-D-erythro-hex-2-enopyranosyl)-1,2:3,4-di-O-isopropylidene-, diacetate, alpha-D-
CID 574165
(2R)-2-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2,3-dihydropyran-6-one
CID 11288689
ethyl (E)-3-(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)-5-triethoxysilylpent-2-enoate
CID 134832550
ethyl (E)-3-(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)prop-2-enoate
CID 134832551
[(3'aS,5R,6'R,7'R,7'aS)-7'-acetyloxy-4-ethenyl-2',2'-dimethylspiro[2H-furan-5,4'-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-6'-yl]methyl acetate
CID 134840076
[(3S,6S)-3-acetyloxy-6-[(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)methoxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 134842858
[(3R,6R)-3,4,5-triacetyloxy-6-[[(2R)-5-oxo-2H-furan-2-yl]methoxy]oxan-2-yl]methyl acetate
CID 134844550
[3,4,5-triacetyloxy-6-[[(2S)-5-oxo-2H-furan-2-yl]methoxy]oxan-2-yl]methyl acetate
CID 134844551
(2S,3aR,6'S,7aR)-4'-hydroxy-6'-[(2R)-2-hydroxybutyl]spiro[3a,7a-dihydro-3H-furo[3,2-b]pyran-2,2'-oxane]-5-one
CID 134941644
(2R,3aS,4'S,6'S,7aS)-4'-hydroxy-6'-[(2S)-2-hydroxybutyl]spiro[3a,7a-dihydro-3H-furo[3,2-b]pyran-2,2'-oxane]-5-one
CID 134944322
propan-2-yl (E)-2-methyl-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]prop-2-enoate
CID 134944873

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]but-2-enoate?
The IUPAC name of ethyl (E)-4-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]but-2-enoate (CID 10315329) is ethyl (E)-4-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]but-2-enoate.
What is the SMILES notation for ethyl (E)-4-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]but-2-enoate?
The canonical SMILES for ethyl (E)-4-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]but-2-enoate is CCOC(=O)/C=C/C[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21.
What is the InChIKey of ethyl (E)-4-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]but-2-enoate?
The InChIKey is ZVXZTWAYKLYYOP-IDIKPLMWSA-N. The full InChI is InChI=1S/C17H26O7/c1-6-19-11(18)9-7-8-10-12-13(22-16(2,3)21-12)14-15(20-10)24-17(4,5)23-14/h7,9-10,12-15H,6,8H2,1-5H3/b9-7+/t10-,12+,13+,14-,15-/m1/s1.
What are the key properties of ethyl (E)-4-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]but-2-enoate?
ethyl (E)-4-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]but-2-enoate has a molecular weight of 342.39 g/mol, XLogP of 1.89, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]but-2-enoate is sourced from PubChem (CID 10315329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).