methyl 2-[(3S,4R,6S)-4,6-diethyl-6-[(E,2R)-2-ethylhex-3-enyl]dioxan-3-yl]acetate

C19H34O4 — CID 11493590

IUPACmethyl 2-[(3S,4R,6S)-4,6-diethyl-6-[(E,2R)-2-ethylhex-3-enyl]dioxan-3-yl]acetate
SMILESCC/C=C/[C@H](CC)C[C@@]1(CC)C[C@@H](CC)[C@H](CC(=O)OC)OO1
InChIInChI=1S/C19H34O4/c1-6-10-11-15(7-2)13-19(9-4)14-16(8-3)17(22-23-19)12-18(20)21-5/h10-11,15-17H,6-9,12-14H2,1-5H3/b11-10+/t15-,16+,17-,19-/m0/s1
InChIKeyYKVQDPOTKZFVCV-TYQYTZKLSA-N
MW326.48 g/mol
LogP4.83
Rot. Bonds9

About methyl 2-[(3S,4R,6S)-4,6-diethyl-6-[(E,2R)-2-ethylhex-3-enyl]dioxan-3-yl]acetate

methyl 2-[(3S,4R,6S)-4,6-diethyl-6-[(E,2R)-2-ethylhex-3-enyl]dioxan-3-yl]acetate (PubChem CID 11493590) has the molecular formula C19H34O4 and a molecular weight of 326.48 g/mol. Its IUPAC name is methyl 2-[(3S,4R,6S)-4,6-diethyl-6-[(E,2R)-2-ethylhex-3-enyl]dioxan-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3S,4R,6S)-4,6-diethyl-6-[(E,2R)-2-ethylhex-3-enyl]dioxan-3-yl]acetate
PubChem CID11493590
Molecular FormulaC19H34O4
Molecular Weight326.48 g/mol
Exact Mass326.25
IUPAC Namemethyl 2-[(3S,4R,6S)-4,6-diethyl-6-[(E,2R)-2-ethylhex-3-enyl]dioxan-3-yl]acetate
SMILESCC/C=C/[C@H](CC)C[C@@]1(CC)C[C@@H](CC)[C@H](CC(=O)OC)OO1
InChIInChI=1S/C19H34O4/c1-6-10-11-15(7-2)13-19(9-4)14-16(8-3)17(22-23-19)12-18(20)21-5/h10-11,15-17H,6-9,12-14H2,1-5H3/b11-10+/t15-,16+,17-,19-/m0/s1
InChIKeyYKVQDPOTKZFVCV-TYQYTZKLSA-N
XLogP4.83
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.48
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-[(3S,4R,6S)-4,6-diethyl-6-[(E,2R)-2-ethylhex-3-enyl]dioxan-3-yl]acetate with MolForge

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Related Compounds

Plakortide N
CID 10090339
Plakortide M
CID 11724719
Plakortin
CID 44417613
Plakortide F
CID 10450815
Diisopropyl dilinoleate
CID 57356744
(-)-Muqubilin A
CID 21600068
Methyl 2-((3S,6R)-4,6-Diethyl-6-((2S)-2-Methylhexyl)-3H-1,2-Dioxin-3-Yl)Acetate
CID 21583534
Plakortide H
CID 10044448
methyl 2-[(3S,4R,6S)-4-ethyl-6-[(E)-2-ethylhex-3-enyl]-6-methyldioxan-3-yl]acetate
CID 44584191
Muqubilin
CID 6436222
Epimuqubilin A
CID 21600069
2-[(3R,4R,6S)-4-ethyl-6-[(E,2R)-2-ethylhex-3-enyl]-6-methyldioxan-3-yl]ethyl acetate
CID 11994268

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S,4R,6S)-4,6-diethyl-6-[(E,2R)-2-ethylhex-3-enyl]dioxan-3-yl]acetate?
The IUPAC name of methyl 2-[(3S,4R,6S)-4,6-diethyl-6-[(E,2R)-2-ethylhex-3-enyl]dioxan-3-yl]acetate (CID 11493590) is methyl 2-[(3S,4R,6S)-4,6-diethyl-6-[(E,2R)-2-ethylhex-3-enyl]dioxan-3-yl]acetate.
What is the SMILES notation for methyl 2-[(3S,4R,6S)-4,6-diethyl-6-[(E,2R)-2-ethylhex-3-enyl]dioxan-3-yl]acetate?
The canonical SMILES for methyl 2-[(3S,4R,6S)-4,6-diethyl-6-[(E,2R)-2-ethylhex-3-enyl]dioxan-3-yl]acetate is CC/C=C/[C@H](CC)C[C@@]1(CC)C[C@@H](CC)[C@H](CC(=O)OC)OO1.
What is the InChIKey of methyl 2-[(3S,4R,6S)-4,6-diethyl-6-[(E,2R)-2-ethylhex-3-enyl]dioxan-3-yl]acetate?
The InChIKey is YKVQDPOTKZFVCV-TYQYTZKLSA-N. The full InChI is InChI=1S/C19H34O4/c1-6-10-11-15(7-2)13-19(9-4)14-16(8-3)17(22-23-19)12-18(20)21-5/h10-11,15-17H,6-9,12-14H2,1-5H3/b11-10+/t15-,16+,17-,19-/m0/s1.
What are the key properties of methyl 2-[(3S,4R,6S)-4,6-diethyl-6-[(E,2R)-2-ethylhex-3-enyl]dioxan-3-yl]acetate?
methyl 2-[(3S,4R,6S)-4,6-diethyl-6-[(E,2R)-2-ethylhex-3-enyl]dioxan-3-yl]acetate has a molecular weight of 326.48 g/mol, XLogP of 4.83, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S,4R,6S)-4,6-diethyl-6-[(E,2R)-2-ethylhex-3-enyl]dioxan-3-yl]acetate is sourced from PubChem (CID 11493590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).