methyl 9-[(E)-4-[(2S,3R,4R)-3,4-dihydroxyoxan-2-yl]-3-methylbut-2-enoyl]oxynonanoate

C20H34O7 — CID 173329268

IUPACmethyl 9-[(E)-4-[(2S,3R,4R)-3,4-dihydroxyoxan-2-yl]-3-methylbut-2-enoyl]oxynonanoate
SMILESCOC(=O)CCCCCCCCOC(=O)/C=C(\C)C[C@@H]1OCC[C@@H](O)[C@H]1O
InChIInChI=1S/C20H34O7/c1-15(13-17-20(24)16(21)10-12-26-17)14-19(23)27-11-8-6-4-3-5-7-9-18(22)25-2/h14,16-17,20-21,24H,3-13H2,1-2H3/b15-14+/t16-,17+,20-/m1/s1
InChIKeyZBKMAGXFAZXAGX-JUZHTCOWSA-N
MW386.49 g/mol
LogP2.28
Rot. Bonds12

About methyl 9-[(E)-4-[(2S,3R,4R)-3,4-dihydroxyoxan-2-yl]-3-methylbut-2-enoyl]oxynonanoate

methyl 9-[(E)-4-[(2S,3R,4R)-3,4-dihydroxyoxan-2-yl]-3-methylbut-2-enoyl]oxynonanoate (PubChem CID 173329268) has the molecular formula C20H34O7 and a molecular weight of 386.49 g/mol. Its IUPAC name is methyl 9-[(E)-4-[(2S,3R,4R)-3,4-dihydroxyoxan-2-yl]-3-methylbut-2-enoyl]oxynonanoate.

Molecular Properties

Compound Namemethyl 9-[(E)-4-[(2S,3R,4R)-3,4-dihydroxyoxan-2-yl]-3-methylbut-2-enoyl]oxynonanoate
PubChem CID173329268
Molecular FormulaC20H34O7
Molecular Weight386.49 g/mol
Exact Mass386.23
IUPAC Namemethyl 9-[(E)-4-[(2S,3R,4R)-3,4-dihydroxyoxan-2-yl]-3-methylbut-2-enoyl]oxynonanoate
SMILESCOC(=O)CCCCCCCCOC(=O)/C=C(\C)C[C@@H]1OCC[C@@H](O)[C@H]1O
InChIInChI=1S/C20H34O7/c1-15(13-17-20(24)16(21)10-12-26-17)14-19(23)27-11-8-6-4-3-5-7-9-18(22)25-2/h14,16-17,20-21,24H,3-13H2,1-2H3/b15-14+/t16-,17+,20-/m1/s1
InChIKeyZBKMAGXFAZXAGX-JUZHTCOWSA-N
XLogP2.28
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 9-[(E)-4-[(2S,3R,4R)-3,4-dihydroxyoxan-2-yl]-3-methylbut-2-enoyl]oxynonanoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 9-[(E)-4-[(2S,3R,4R,5R)-3,4-dihydroxy-5-methyloxan-2-yl]-3-methylbut-2-enoyl]oxynonanoate
CID 173329101
methyl 9-[4-[3,4-dihydroxy-5-[[3-(3-hydroxybutan-2-yl)oxiran-2-yl]methyl]oxan-2-yl]-3-methylbut-2-enoyl]oxynonanoate
CID 73176991
chloro 9-[(E)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl]oxan-2-yl]-3-methylbut-2-enoyl]oxynonanoate
CID 145077837
9-[(E)-4-[(2S,3R,4R,5S)-5-(3-chloro-2,5-dihydroxy-4-methylhexyl)-3,4-dihydroxyoxan-2-yl]-3-methylbut-2-enoyl]oxynonanoic acid
CID 135391012
9-[(E)-4-[3,4-dihydroxy-5-[(E)-5-hydroxy-4-methylhex-2-enyl]oxan-2-yl]-3-methylbut-2-enoyl]oxynonanoic acid
CID 13292875
9-[(E)-4-[(2S,3S,4R,5S)-3,4-dihydroxy-5-[[(2S,3R)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl]oxan-2-yl]-3-methylbut-2-enoyl]oxynonanoic acid
CID 129009896
9-[(E)-4-[(2S,4R,5S)-3,4-dihydroxy-5-[[(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl]oxan-2-yl]-3-methylbut-2-enoyl]oxynonanoic acid
CID 130277704
9-[(E)-4-[(2S,3R,4R)-3,4-dihydroxy-5-[[(2R,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl]oxan-2-yl]-3-methylbut-2-enoyl]oxynonanoic acid
CID 16760209
9-[(E)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S,3S)-3-[(2R,3S)-3-sulfooxybutan-2-yl]oxiran-2-yl]methyl]oxan-2-yl]-3-methylbut-2-enoyl]oxynonanoic acid
CID 170454880
CID 131844913
CID 131844913
methyl 6-(3-formyloxiran-2-yl)hexanoate
CID 156679498
methyl 6-(oxan-2-yloxy)hexanoate
CID 10955377

Frequently Asked Questions

What is the IUPAC name of methyl 9-[(E)-4-[(2S,3R,4R)-3,4-dihydroxyoxan-2-yl]-3-methylbut-2-enoyl]oxynonanoate?
The IUPAC name of methyl 9-[(E)-4-[(2S,3R,4R)-3,4-dihydroxyoxan-2-yl]-3-methylbut-2-enoyl]oxynonanoate (CID 173329268) is methyl 9-[(E)-4-[(2S,3R,4R)-3,4-dihydroxyoxan-2-yl]-3-methylbut-2-enoyl]oxynonanoate.
What is the SMILES notation for methyl 9-[(E)-4-[(2S,3R,4R)-3,4-dihydroxyoxan-2-yl]-3-methylbut-2-enoyl]oxynonanoate?
The canonical SMILES for methyl 9-[(E)-4-[(2S,3R,4R)-3,4-dihydroxyoxan-2-yl]-3-methylbut-2-enoyl]oxynonanoate is COC(=O)CCCCCCCCOC(=O)/C=C(\C)C[C@@H]1OCC[C@@H](O)[C@H]1O.
What is the InChIKey of methyl 9-[(E)-4-[(2S,3R,4R)-3,4-dihydroxyoxan-2-yl]-3-methylbut-2-enoyl]oxynonanoate?
The InChIKey is ZBKMAGXFAZXAGX-JUZHTCOWSA-N. The full InChI is InChI=1S/C20H34O7/c1-15(13-17-20(24)16(21)10-12-26-17)14-19(23)27-11-8-6-4-3-5-7-9-18(22)25-2/h14,16-17,20-21,24H,3-13H2,1-2H3/b15-14+/t16-,17+,20-/m1/s1.
What are the key properties of methyl 9-[(E)-4-[(2S,3R,4R)-3,4-dihydroxyoxan-2-yl]-3-methylbut-2-enoyl]oxynonanoate?
methyl 9-[(E)-4-[(2S,3R,4R)-3,4-dihydroxyoxan-2-yl]-3-methylbut-2-enoyl]oxynonanoate has a molecular weight of 386.49 g/mol, XLogP of 2.28, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-[(E)-4-[(2S,3R,4R)-3,4-dihydroxyoxan-2-yl]-3-methylbut-2-enoyl]oxynonanoate is sourced from PubChem (CID 173329268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).