methyl 2-[(3S,4S,6R)-4-ethyl-6-[(E,2S)-2-ethyl-5-oxohex-3-enyl]-6-methyldioxan-3-yl]acetate

C18H30O5 — CID 162961383

IUPACmethyl 2-[(3S,4S,6R)-4-ethyl-6-[(E,2S)-2-ethyl-5-oxohex-3-enyl]-6-methyldioxan-3-yl]acetate
SMILESCC[C@H](/C=C/C(C)=O)C[C@]1(C)C[C@H](CC)[C@H](CC(=O)OC)OO1
InChIInChI=1S/C18H30O5/c1-6-14(9-8-13(3)19)11-18(4)12-15(7-2)16(22-23-18)10-17(20)21-5/h8-9,14-16H,6-7,10-12H2,1-5H3/b9-8+/t14-,15+,16+,18-/m1/s1
InChIKeyWEYWQMIIZQNRQV-WTFRRKHBSA-N
MW326.43 g/mol
LogP3.62
Rot. Bonds8

About methyl 2-[(3S,4S,6R)-4-ethyl-6-[(E,2S)-2-ethyl-5-oxohex-3-enyl]-6-methyldioxan-3-yl]acetate

methyl 2-[(3S,4S,6R)-4-ethyl-6-[(E,2S)-2-ethyl-5-oxohex-3-enyl]-6-methyldioxan-3-yl]acetate (PubChem CID 162961383) has the molecular formula C18H30O5 and a molecular weight of 326.43 g/mol. Its IUPAC name is methyl 2-[(3S,4S,6R)-4-ethyl-6-[(E,2S)-2-ethyl-5-oxohex-3-enyl]-6-methyldioxan-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3S,4S,6R)-4-ethyl-6-[(E,2S)-2-ethyl-5-oxohex-3-enyl]-6-methyldioxan-3-yl]acetate
PubChem CID162961383
Molecular FormulaC18H30O5
Molecular Weight326.43 g/mol
Exact Mass326.21
IUPAC Namemethyl 2-[(3S,4S,6R)-4-ethyl-6-[(E,2S)-2-ethyl-5-oxohex-3-enyl]-6-methyldioxan-3-yl]acetate
SMILESCC[C@H](/C=C/C(C)=O)C[C@]1(C)C[C@H](CC)[C@H](CC(=O)OC)OO1
InChIInChI=1S/C18H30O5/c1-6-14(9-8-13(3)19)11-18(4)12-15(7-2)16(22-23-18)10-17(20)21-5/h8-9,14-16H,6-7,10-12H2,1-5H3/b9-8+/t14-,15+,16+,18-/m1/s1
InChIKeyWEYWQMIIZQNRQV-WTFRRKHBSA-N
XLogP3.62
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.43
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S,4S,6R)-4-ethyl-6-[(E,2S)-2-ethyl-5-oxohex-3-enyl]-6-methyldioxan-3-yl]acetate?
The IUPAC name of methyl 2-[(3S,4S,6R)-4-ethyl-6-[(E,2S)-2-ethyl-5-oxohex-3-enyl]-6-methyldioxan-3-yl]acetate (CID 162961383) is methyl 2-[(3S,4S,6R)-4-ethyl-6-[(E,2S)-2-ethyl-5-oxohex-3-enyl]-6-methyldioxan-3-yl]acetate.
What is the SMILES notation for methyl 2-[(3S,4S,6R)-4-ethyl-6-[(E,2S)-2-ethyl-5-oxohex-3-enyl]-6-methyldioxan-3-yl]acetate?
The canonical SMILES for methyl 2-[(3S,4S,6R)-4-ethyl-6-[(E,2S)-2-ethyl-5-oxohex-3-enyl]-6-methyldioxan-3-yl]acetate is CC[C@H](/C=C/C(C)=O)C[C@]1(C)C[C@H](CC)[C@H](CC(=O)OC)OO1.
What is the InChIKey of methyl 2-[(3S,4S,6R)-4-ethyl-6-[(E,2S)-2-ethyl-5-oxohex-3-enyl]-6-methyldioxan-3-yl]acetate?
The InChIKey is WEYWQMIIZQNRQV-WTFRRKHBSA-N. The full InChI is InChI=1S/C18H30O5/c1-6-14(9-8-13(3)19)11-18(4)12-15(7-2)16(22-23-18)10-17(20)21-5/h8-9,14-16H,6-7,10-12H2,1-5H3/b9-8+/t14-,15+,16+,18-/m1/s1.
What are the key properties of methyl 2-[(3S,4S,6R)-4-ethyl-6-[(E,2S)-2-ethyl-5-oxohex-3-enyl]-6-methyldioxan-3-yl]acetate?
methyl 2-[(3S,4S,6R)-4-ethyl-6-[(E,2S)-2-ethyl-5-oxohex-3-enyl]-6-methyldioxan-3-yl]acetate has a molecular weight of 326.43 g/mol, XLogP of 3.62, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S,4S,6R)-4-ethyl-6-[(E,2S)-2-ethyl-5-oxohex-3-enyl]-6-methyldioxan-3-yl]acetate is sourced from PubChem (CID 162961383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).