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

C19H34O4 — CID 11994268

IUPAC2-[(3R,4R,6S)-4-ethyl-6-[(E,2R)-2-ethylhex-3-enyl]-6-methyldioxan-3-yl]ethyl acetate
SMILESCC/C=C/[C@H](CC)C[C@@]1(C)C[C@@H](CC)[C@@H](CCOC(C)=O)OO1
InChIInChI=1S/C19H34O4/c1-6-9-10-16(7-2)13-19(5)14-17(8-3)18(22-23-19)11-12-21-15(4)20/h9-10,16-18H,6-8,11-14H2,1-5H3/b10-9+/t16-,17+,18+,19-/m0/s1
InChIKeyQZXVNIRWCADZLA-APOUZTMKSA-N
MW326.48 g/mol
LogP4.83
Rot. Bonds9

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

2-[(3R,4R,6S)-4-ethyl-6-[(E,2R)-2-ethylhex-3-enyl]-6-methyldioxan-3-yl]ethyl acetate (PubChem CID 11994268) has the molecular formula C19H34O4 and a molecular weight of 326.48 g/mol. Its IUPAC name is 2-[(3R,4R,6S)-4-ethyl-6-[(E,2R)-2-ethylhex-3-enyl]-6-methyldioxan-3-yl]ethyl acetate.

Molecular Properties

Compound Name2-[(3R,4R,6S)-4-ethyl-6-[(E,2R)-2-ethylhex-3-enyl]-6-methyldioxan-3-yl]ethyl acetate
PubChem CID11994268
Molecular FormulaC19H34O4
Molecular Weight326.48 g/mol
Exact Mass326.25
IUPAC Name2-[(3R,4R,6S)-4-ethyl-6-[(E,2R)-2-ethylhex-3-enyl]-6-methyldioxan-3-yl]ethyl acetate
SMILESCC/C=C/[C@H](CC)C[C@@]1(C)C[C@@H](CC)[C@@H](CCOC(C)=O)OO1
InChIInChI=1S/C19H34O4/c1-6-9-10-16(7-2)13-19(5)14-17(8-3)18(22-23-19)11-12-21-15(4)20/h9-10,16-18H,6-8,11-14H2,1-5H3/b10-9+/t16-,17+,18+,19-/m0/s1
InChIKeyQZXVNIRWCADZLA-APOUZTMKSA-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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4R,6S)-4-ethyl-6-[(E,2R)-2-ethylhex-3-enyl]-6-methyldioxan-3-yl]ethyl acetate?
The IUPAC name of 2-[(3R,4R,6S)-4-ethyl-6-[(E,2R)-2-ethylhex-3-enyl]-6-methyldioxan-3-yl]ethyl acetate (CID 11994268) is 2-[(3R,4R,6S)-4-ethyl-6-[(E,2R)-2-ethylhex-3-enyl]-6-methyldioxan-3-yl]ethyl acetate.
What is the SMILES notation for 2-[(3R,4R,6S)-4-ethyl-6-[(E,2R)-2-ethylhex-3-enyl]-6-methyldioxan-3-yl]ethyl acetate?
The canonical SMILES for 2-[(3R,4R,6S)-4-ethyl-6-[(E,2R)-2-ethylhex-3-enyl]-6-methyldioxan-3-yl]ethyl acetate is CC/C=C/[C@H](CC)C[C@@]1(C)C[C@@H](CC)[C@@H](CCOC(C)=O)OO1.
What is the InChIKey of 2-[(3R,4R,6S)-4-ethyl-6-[(E,2R)-2-ethylhex-3-enyl]-6-methyldioxan-3-yl]ethyl acetate?
The InChIKey is QZXVNIRWCADZLA-APOUZTMKSA-N. The full InChI is InChI=1S/C19H34O4/c1-6-9-10-16(7-2)13-19(5)14-17(8-3)18(22-23-19)11-12-21-15(4)20/h9-10,16-18H,6-8,11-14H2,1-5H3/b10-9+/t16-,17+,18+,19-/m0/s1.
What are the key properties of 2-[(3R,4R,6S)-4-ethyl-6-[(E,2R)-2-ethylhex-3-enyl]-6-methyldioxan-3-yl]ethyl acetate?
2-[(3R,4R,6S)-4-ethyl-6-[(E,2R)-2-ethylhex-3-enyl]-6-methyldioxan-3-yl]ethyl 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 2-[(3R,4R,6S)-4-ethyl-6-[(E,2R)-2-ethylhex-3-enyl]-6-methyldioxan-3-yl]ethyl acetate is sourced from PubChem (CID 11994268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).