ethyl (E,5R,6R,7R)-5,6,7-tris(methoxymethoxy)oct-2-enoate

C16H30O8 — CID 134834951

IUPACethyl (E,5R,6R,7R)-5,6,7-tris(methoxymethoxy)oct-2-enoate
SMILESCCOC(=O)/C=C/C[C@@H](OCOC)[C@H](OCOC)[C@@H](C)OCOC
InChIInChI=1S/C16H30O8/c1-6-21-15(17)9-7-8-14(23-11-19-4)16(24-12-20-5)13(2)22-10-18-3/h7,9,13-14,16H,6,8,10-12H2,1-5H3/b9-7+/t13-,14-,16-/m1/s1
InChIKeyBRKGRGYFDWAJNF-LMZSTALFSA-N
MW350.41 g/mol
LogP1.48
Rot. Bonds15

About ethyl (E,5R,6R,7R)-5,6,7-tris(methoxymethoxy)oct-2-enoate

ethyl (E,5R,6R,7R)-5,6,7-tris(methoxymethoxy)oct-2-enoate (PubChem CID 134834951) has the molecular formula C16H30O8 and a molecular weight of 350.41 g/mol. Its IUPAC name is ethyl (E,5R,6R,7R)-5,6,7-tris(methoxymethoxy)oct-2-enoate.

Molecular Properties

Compound Nameethyl (E,5R,6R,7R)-5,6,7-tris(methoxymethoxy)oct-2-enoate
PubChem CID134834951
Molecular FormulaC16H30O8
Molecular Weight350.41 g/mol
Exact Mass350.19
IUPAC Nameethyl (E,5R,6R,7R)-5,6,7-tris(methoxymethoxy)oct-2-enoate
SMILESCCOC(=O)/C=C/C[C@@H](OCOC)[C@H](OCOC)[C@@H](C)OCOC
InChIInChI=1S/C16H30O8/c1-6-21-15(17)9-7-8-14(23-11-19-4)16(24-12-20-5)13(2)22-10-18-3/h7,9,13-14,16H,6,8,10-12H2,1-5H3/b9-7+/t13-,14-,16-/m1/s1
InChIKeyBRKGRGYFDWAJNF-LMZSTALFSA-N
XLogP1.48
TPSA81.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.41
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(2S,3S)-2-[(Z,3R)-3-acetyloxyhept-1-enyl]-6-oxo-2,3-dihydropyran-3-yl] acetate
CID 10403120
Hyptolide
CID 11485463
Pectinolide A
CID 10041041
Anamarine
CID 5477554
10-Epi-Olguine
CID 6442294
[(2R)-2-acetyloxy-2-[(2S,3R)-3-acetyloxy-6-oxo-2,3-dihydropyran-2-yl]ethyl] acetate
CID 162664466
Spicigeroide
CID 10251859
[(E,2S,3R)-3-acetyloxy-5-[(2S,3R)-3-[(2R)-6-oxo-2,3-dihydropyran-2-yl]oxiran-2-yl]pent-4-en-2-yl] acetate
CID 14757880
[(2R,3S)-2-[(2S,3S)-3-[(E,3S,4S)-3,4-diacetyloxypent-1-enyl]oxiran-2-yl]-6-oxo-2,3-dihydropyran-3-yl] acetate
CID 102116886
(3-acetoxy-6-hex-5-enoxy-3,6-dihydro-2H-pyran-2-yl)methyl acetate
CID 388309
Olguine
CID 5477553
[(E,2S,3R,6R,7R)-3,6,7-triacetyloxy-7-[(2R)-6-oxo-2,3-dihydropyran-2-yl]hept-4-en-2-yl] acetate
CID 14757882

Frequently Asked Questions

What is the IUPAC name of ethyl (E,5R,6R,7R)-5,6,7-tris(methoxymethoxy)oct-2-enoate?
The IUPAC name of ethyl (E,5R,6R,7R)-5,6,7-tris(methoxymethoxy)oct-2-enoate (CID 134834951) is ethyl (E,5R,6R,7R)-5,6,7-tris(methoxymethoxy)oct-2-enoate.
What is the SMILES notation for ethyl (E,5R,6R,7R)-5,6,7-tris(methoxymethoxy)oct-2-enoate?
The canonical SMILES for ethyl (E,5R,6R,7R)-5,6,7-tris(methoxymethoxy)oct-2-enoate is CCOC(=O)/C=C/C[C@@H](OCOC)[C@H](OCOC)[C@@H](C)OCOC.
What is the InChIKey of ethyl (E,5R,6R,7R)-5,6,7-tris(methoxymethoxy)oct-2-enoate?
The InChIKey is BRKGRGYFDWAJNF-LMZSTALFSA-N. The full InChI is InChI=1S/C16H30O8/c1-6-21-15(17)9-7-8-14(23-11-19-4)16(24-12-20-5)13(2)22-10-18-3/h7,9,13-14,16H,6,8,10-12H2,1-5H3/b9-7+/t13-,14-,16-/m1/s1.
What are the key properties of ethyl (E,5R,6R,7R)-5,6,7-tris(methoxymethoxy)oct-2-enoate?
ethyl (E,5R,6R,7R)-5,6,7-tris(methoxymethoxy)oct-2-enoate has a molecular weight of 350.41 g/mol, XLogP of 1.48, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,5R,6R,7R)-5,6,7-tris(methoxymethoxy)oct-2-enoate is sourced from PubChem (CID 134834951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).