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

C18H32O4 — CID 11652539

IUPACmethyl 2-[(3S,4R,6S)-4-ethyl-6-[(E,2R)-2-ethylhex-3-enyl]-6-methyldioxan-3-yl]acetate
SMILESCC/C=C/[C@H](CC)C[C@@]1(C)C[C@@H](CC)[C@H](CC(=O)OC)OO1
InChIInChI=1S/C18H32O4/c1-6-9-10-14(7-2)12-18(4)13-15(8-3)16(21-22-18)11-17(19)20-5/h9-10,14-16H,6-8,11-13H2,1-5H3/b10-9+/t14-,15+,16-,18-/m0/s1
InChIKeyCWUVZQMWRPJSFS-CSCYEHOYSA-N
MW312.45 g/mol
LogP4.44
Rot. Bonds8

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

methyl 2-[(3S,4R,6S)-4-ethyl-6-[(E,2R)-2-ethylhex-3-enyl]-6-methyldioxan-3-yl]acetate (PubChem CID 11652539) has the molecular formula C18H32O4 and a molecular weight of 312.45 g/mol. Its IUPAC name is methyl 2-[(3S,4R,6S)-4-ethyl-6-[(E,2R)-2-ethylhex-3-enyl]-6-methyldioxan-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3S,4R,6S)-4-ethyl-6-[(E,2R)-2-ethylhex-3-enyl]-6-methyldioxan-3-yl]acetate
PubChem CID11652539
Molecular FormulaC18H32O4
Molecular Weight312.45 g/mol
Exact Mass312.23
IUPAC Namemethyl 2-[(3S,4R,6S)-4-ethyl-6-[(E,2R)-2-ethylhex-3-enyl]-6-methyldioxan-3-yl]acetate
SMILESCC/C=C/[C@H](CC)C[C@@]1(C)C[C@@H](CC)[C@H](CC(=O)OC)OO1
InChIInChI=1S/C18H32O4/c1-6-9-10-14(7-2)12-18(4)13-15(8-3)16(21-22-18)11-17(19)20-5/h9-10,14-16H,6-8,11-13H2,1-5H3/b10-9+/t14-,15+,16-,18-/m0/s1
InChIKeyCWUVZQMWRPJSFS-CSCYEHOYSA-N
XLogP4.44
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 54.44
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-ethyl-6-[(E,2R)-2-ethylhex-3-enyl]-6-methyldioxan-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-ethyl-6-[(E,2R)-2-ethylhex-3-enyl]-6-methyldioxan-3-yl]acetate?
The IUPAC name of methyl 2-[(3S,4R,6S)-4-ethyl-6-[(E,2R)-2-ethylhex-3-enyl]-6-methyldioxan-3-yl]acetate (CID 11652539) is methyl 2-[(3S,4R,6S)-4-ethyl-6-[(E,2R)-2-ethylhex-3-enyl]-6-methyldioxan-3-yl]acetate.
What is the SMILES notation for methyl 2-[(3S,4R,6S)-4-ethyl-6-[(E,2R)-2-ethylhex-3-enyl]-6-methyldioxan-3-yl]acetate?
The canonical SMILES for methyl 2-[(3S,4R,6S)-4-ethyl-6-[(E,2R)-2-ethylhex-3-enyl]-6-methyldioxan-3-yl]acetate is CC/C=C/[C@H](CC)C[C@@]1(C)C[C@@H](CC)[C@H](CC(=O)OC)OO1.
What is the InChIKey of methyl 2-[(3S,4R,6S)-4-ethyl-6-[(E,2R)-2-ethylhex-3-enyl]-6-methyldioxan-3-yl]acetate?
The InChIKey is CWUVZQMWRPJSFS-CSCYEHOYSA-N. The full InChI is InChI=1S/C18H32O4/c1-6-9-10-14(7-2)12-18(4)13-15(8-3)16(21-22-18)11-17(19)20-5/h9-10,14-16H,6-8,11-13H2,1-5H3/b10-9+/t14-,15+,16-,18-/m0/s1.
What are the key properties of methyl 2-[(3S,4R,6S)-4-ethyl-6-[(E,2R)-2-ethylhex-3-enyl]-6-methyldioxan-3-yl]acetate?
methyl 2-[(3S,4R,6S)-4-ethyl-6-[(E,2R)-2-ethylhex-3-enyl]-6-methyldioxan-3-yl]acetate has a molecular weight of 312.45 g/mol, XLogP of 4.44, 8 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-ethyl-6-[(E,2R)-2-ethylhex-3-enyl]-6-methyldioxan-3-yl]acetate is sourced from PubChem (CID 11652539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).