methyl 2-[(3S,4S,6R)-6-[(1E,4R,5E)-2,4-diethylocta-1,5-dienyl]-4,6-diethyldioxan-3-yl]acetate

C23H40O4 — CID 10452393

IUPACmethyl 2-[(3S,4S,6R)-6-[(1E,4R,5E)-2,4-diethylocta-1,5-dienyl]-4,6-diethyldioxan-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)CC
InChIInChI=1S/C23H40O4/c1-7-12-13-18(8-2)14-19(9-3)16-23(11-5)17-20(10-4)21(26-27-23)15-22(24)25-6/h12-13,16,18,20-21H,7-11,14-15,17H2,1-6H3/b13-12+,19-16+/t18-,20-,21-,23-/m0/s1
InChIKeyPAXJPQSBALSCDZ-AYQBRGMOSA-N
MW380.57 g/mol
LogP6.16
Rot. Bonds11

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

methyl 2-[(3S,4S,6R)-6-[(1E,4R,5E)-2,4-diethylocta-1,5-dienyl]-4,6-diethyldioxan-3-yl]acetate (PubChem CID 10452393) has the molecular formula C23H40O4 and a molecular weight of 380.57 g/mol. Its IUPAC name is methyl 2-[(3S,4S,6R)-6-[(1E,4R,5E)-2,4-diethylocta-1,5-dienyl]-4,6-diethyldioxan-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3S,4S,6R)-6-[(1E,4R,5E)-2,4-diethylocta-1,5-dienyl]-4,6-diethyldioxan-3-yl]acetate
PubChem CID10452393
Molecular FormulaC23H40O4
Molecular Weight380.57 g/mol
Exact Mass380.29
IUPAC Namemethyl 2-[(3S,4S,6R)-6-[(1E,4R,5E)-2,4-diethylocta-1,5-dienyl]-4,6-diethyldioxan-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)CC
InChIInChI=1S/C23H40O4/c1-7-12-13-18(8-2)14-19(9-3)16-23(11-5)17-20(10-4)21(26-27-23)15-22(24)25-6/h12-13,16,18,20-21H,7-11,14-15,17H2,1-6H3/b13-12+,19-16+/t18-,20-,21-,23-/m0/s1
InChIKeyPAXJPQSBALSCDZ-AYQBRGMOSA-N
XLogP6.16
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.57
LogP ≤ 56.16
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)-6-[(1E,4R,5E)-2,4-diethylocta-1,5-dienyl]-4,6-diethyldioxan-3-yl]acetate?
The IUPAC name of methyl 2-[(3S,4S,6R)-6-[(1E,4R,5E)-2,4-diethylocta-1,5-dienyl]-4,6-diethyldioxan-3-yl]acetate (CID 10452393) is methyl 2-[(3S,4S,6R)-6-[(1E,4R,5E)-2,4-diethylocta-1,5-dienyl]-4,6-diethyldioxan-3-yl]acetate.
What is the SMILES notation for methyl 2-[(3S,4S,6R)-6-[(1E,4R,5E)-2,4-diethylocta-1,5-dienyl]-4,6-diethyldioxan-3-yl]acetate?
The canonical SMILES for methyl 2-[(3S,4S,6R)-6-[(1E,4R,5E)-2,4-diethylocta-1,5-dienyl]-4,6-diethyldioxan-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)CC.
What is the InChIKey of methyl 2-[(3S,4S,6R)-6-[(1E,4R,5E)-2,4-diethylocta-1,5-dienyl]-4,6-diethyldioxan-3-yl]acetate?
The InChIKey is PAXJPQSBALSCDZ-AYQBRGMOSA-N. The full InChI is InChI=1S/C23H40O4/c1-7-12-13-18(8-2)14-19(9-3)16-23(11-5)17-20(10-4)21(26-27-23)15-22(24)25-6/h12-13,16,18,20-21H,7-11,14-15,17H2,1-6H3/b13-12+,19-16+/t18-,20-,21-,23-/m0/s1.
What are the key properties of methyl 2-[(3S,4S,6R)-6-[(1E,4R,5E)-2,4-diethylocta-1,5-dienyl]-4,6-diethyldioxan-3-yl]acetate?
methyl 2-[(3S,4S,6R)-6-[(1E,4R,5E)-2,4-diethylocta-1,5-dienyl]-4,6-diethyldioxan-3-yl]acetate has a molecular weight of 380.57 g/mol, XLogP of 6.16, 11 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)-6-[(1E,4R,5E)-2,4-diethylocta-1,5-dienyl]-4,6-diethyldioxan-3-yl]acetate is sourced from PubChem (CID 10452393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).