methyl 2-[(3S,4S,6R)-4,6-diethyl-6-[(E)-pent-1-enyl]dioxan-3-yl]acetate

C16H28O4 — CID 11778632

IUPACmethyl 2-[(3S,4S,6R)-4,6-diethyl-6-[(E)-pent-1-enyl]dioxan-3-yl]acetate
SMILESCCC/C=C/[C@@]1(CC)C[C@H](CC)[C@H](CC(=O)OC)OO1
InChIInChI=1S/C16H28O4/c1-5-8-9-10-16(7-3)12-13(6-2)14(19-20-16)11-15(17)18-4/h9-10,13-14H,5-8,11-12H2,1-4H3/b10-9+/t13-,14-,16-/m0/s1
InChIKeyRQEKRXRNGTYPJC-SPENJPFISA-N
MW284.40 g/mol
LogP3.80
Rot. Bonds7

About methyl 2-[(3S,4S,6R)-4,6-diethyl-6-[(E)-pent-1-enyl]dioxan-3-yl]acetate

methyl 2-[(3S,4S,6R)-4,6-diethyl-6-[(E)-pent-1-enyl]dioxan-3-yl]acetate (PubChem CID 11778632) has the molecular formula C16H28O4 and a molecular weight of 284.40 g/mol. Its IUPAC name is methyl 2-[(3S,4S,6R)-4,6-diethyl-6-[(E)-pent-1-enyl]dioxan-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3S,4S,6R)-4,6-diethyl-6-[(E)-pent-1-enyl]dioxan-3-yl]acetate
PubChem CID11778632
Molecular FormulaC16H28O4
Molecular Weight284.40 g/mol
Exact Mass284.20
IUPAC Namemethyl 2-[(3S,4S,6R)-4,6-diethyl-6-[(E)-pent-1-enyl]dioxan-3-yl]acetate
SMILESCCC/C=C/[C@@]1(CC)C[C@H](CC)[C@H](CC(=O)OC)OO1
InChIInChI=1S/C16H28O4/c1-5-8-9-10-16(7-3)12-13(6-2)14(19-20-16)11-15(17)18-4/h9-10,13-14H,5-8,11-12H2,1-4H3/b10-9+/t13-,14-,16-/m0/s1
InChIKeyRQEKRXRNGTYPJC-SPENJPFISA-N
XLogP3.80
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 53.80
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,4S,6R)-4,6-diethyl-6-[(E)-pent-1-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
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
methyl (2R)-2-[(3R,6R)-6-methoxy-6-[(3E,5E)-octa-3,5-dienyl]dioxan-3-yl]propanoate
CID 73351420
methyl (2R)-2-[(3S,6R)-6-methoxy-6-[(3E,5E)-octa-3,5-dienyl]dioxan-3-yl]propanoate
CID 73352872
Manadoperoxide A
CID 46850009
manadoperoxide B
CID 46850010
Plakortide G
CID 10428242

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S,4S,6R)-4,6-diethyl-6-[(E)-pent-1-enyl]dioxan-3-yl]acetate?
The IUPAC name of methyl 2-[(3S,4S,6R)-4,6-diethyl-6-[(E)-pent-1-enyl]dioxan-3-yl]acetate (CID 11778632) is methyl 2-[(3S,4S,6R)-4,6-diethyl-6-[(E)-pent-1-enyl]dioxan-3-yl]acetate.
What is the SMILES notation for methyl 2-[(3S,4S,6R)-4,6-diethyl-6-[(E)-pent-1-enyl]dioxan-3-yl]acetate?
The canonical SMILES for methyl 2-[(3S,4S,6R)-4,6-diethyl-6-[(E)-pent-1-enyl]dioxan-3-yl]acetate is CCC/C=C/[C@@]1(CC)C[C@H](CC)[C@H](CC(=O)OC)OO1.
What is the InChIKey of methyl 2-[(3S,4S,6R)-4,6-diethyl-6-[(E)-pent-1-enyl]dioxan-3-yl]acetate?
The InChIKey is RQEKRXRNGTYPJC-SPENJPFISA-N. The full InChI is InChI=1S/C16H28O4/c1-5-8-9-10-16(7-3)12-13(6-2)14(19-20-16)11-15(17)18-4/h9-10,13-14H,5-8,11-12H2,1-4H3/b10-9+/t13-,14-,16-/m0/s1.
What are the key properties of methyl 2-[(3S,4S,6R)-4,6-diethyl-6-[(E)-pent-1-enyl]dioxan-3-yl]acetate?
methyl 2-[(3S,4S,6R)-4,6-diethyl-6-[(E)-pent-1-enyl]dioxan-3-yl]acetate has a molecular weight of 284.40 g/mol, XLogP of 3.80, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S,4S,6R)-4,6-diethyl-6-[(E)-pent-1-enyl]dioxan-3-yl]acetate is sourced from PubChem (CID 11778632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).