methyl 2-[(3S,4S,6R)-4,6-diethyl-6-[(1E,4R,5E)-4-ethylocta-1,5-dienyl]dioxan-3-yl]acetate

C21H36O4 — CID 10383392

IUPACmethyl 2-[(3S,4S,6R)-4,6-diethyl-6-[(1E,4R,5E)-4-ethylocta-1,5-dienyl]dioxan-3-yl]acetate
SMILESCC/C=C/[C@H](CC)C/C=C/[C@@]1(CC)C[C@H](CC)[C@H](CC(=O)OC)OO1
InChIInChI=1S/C21H36O4/c1-6-10-12-17(7-2)13-11-14-21(9-4)16-18(8-3)19(24-25-21)15-20(22)23-5/h10-12,14,17-19H,6-9,13,15-16H2,1-5H3/b12-10+,14-11+/t17-,18-,19-,21-/m0/s1
InChIKeyXFGVHASPCNQRND-CGCCBNNSSA-N
MW352.52 g/mol
LogP5.38
Rot. Bonds10

About methyl 2-[(3S,4S,6R)-4,6-diethyl-6-[(1E,4R,5E)-4-ethylocta-1,5-dienyl]dioxan-3-yl]acetate

methyl 2-[(3S,4S,6R)-4,6-diethyl-6-[(1E,4R,5E)-4-ethylocta-1,5-dienyl]dioxan-3-yl]acetate (PubChem CID 10383392) has the molecular formula C21H36O4 and a molecular weight of 352.52 g/mol. Its IUPAC name is methyl 2-[(3S,4S,6R)-4,6-diethyl-6-[(1E,4R,5E)-4-ethylocta-1,5-dienyl]dioxan-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3S,4S,6R)-4,6-diethyl-6-[(1E,4R,5E)-4-ethylocta-1,5-dienyl]dioxan-3-yl]acetate
PubChem CID10383392
Molecular FormulaC21H36O4
Molecular Weight352.52 g/mol
Exact Mass352.26
IUPAC Namemethyl 2-[(3S,4S,6R)-4,6-diethyl-6-[(1E,4R,5E)-4-ethylocta-1,5-dienyl]dioxan-3-yl]acetate
SMILESCC/C=C/[C@H](CC)C/C=C/[C@@]1(CC)C[C@H](CC)[C@H](CC(=O)OC)OO1
InChIInChI=1S/C21H36O4/c1-6-10-12-17(7-2)13-11-14-21(9-4)16-18(8-3)19(24-25-21)15-20(22)23-5/h10-12,14,17-19H,6-9,13,15-16H2,1-5H3/b12-10+,14-11+/t17-,18-,19-,21-/m0/s1
InChIKeyXFGVHASPCNQRND-CGCCBNNSSA-N
XLogP5.38
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.52
LogP ≤ 55.38
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 methyl 2-[(3S,4S,6R)-4,6-diethyl-6-[(1E,4R,5E)-4-ethylocta-1,5-dienyl]dioxan-3-yl]acetate?
The IUPAC name of methyl 2-[(3S,4S,6R)-4,6-diethyl-6-[(1E,4R,5E)-4-ethylocta-1,5-dienyl]dioxan-3-yl]acetate (CID 10383392) is methyl 2-[(3S,4S,6R)-4,6-diethyl-6-[(1E,4R,5E)-4-ethylocta-1,5-dienyl]dioxan-3-yl]acetate.
What is the SMILES notation for methyl 2-[(3S,4S,6R)-4,6-diethyl-6-[(1E,4R,5E)-4-ethylocta-1,5-dienyl]dioxan-3-yl]acetate?
The canonical SMILES for methyl 2-[(3S,4S,6R)-4,6-diethyl-6-[(1E,4R,5E)-4-ethylocta-1,5-dienyl]dioxan-3-yl]acetate is CC/C=C/[C@H](CC)C/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-[(1E,4R,5E)-4-ethylocta-1,5-dienyl]dioxan-3-yl]acetate?
The InChIKey is XFGVHASPCNQRND-CGCCBNNSSA-N. The full InChI is InChI=1S/C21H36O4/c1-6-10-12-17(7-2)13-11-14-21(9-4)16-18(8-3)19(24-25-21)15-20(22)23-5/h10-12,14,17-19H,6-9,13,15-16H2,1-5H3/b12-10+,14-11+/t17-,18-,19-,21-/m0/s1.
What are the key properties of methyl 2-[(3S,4S,6R)-4,6-diethyl-6-[(1E,4R,5E)-4-ethylocta-1,5-dienyl]dioxan-3-yl]acetate?
methyl 2-[(3S,4S,6R)-4,6-diethyl-6-[(1E,4R,5E)-4-ethylocta-1,5-dienyl]dioxan-3-yl]acetate has a molecular weight of 352.52 g/mol, XLogP of 5.38, 10 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-[(1E,4R,5E)-4-ethylocta-1,5-dienyl]dioxan-3-yl]acetate is sourced from PubChem (CID 10383392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).