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

C22H38O4 — CID 101070279

IUPACmethyl 2-[(3R,4R,6R)-4,6-diethyl-6-[(1E,5E)-4-ethyl-2-methylocta-1,5-dienyl]dioxan-3-yl]acetate
SMILESCC/C=C/C(CC)C/C(C)=C/[C@@]1(CC)C[C@@H](CC)[C@@H](CC(=O)OC)OO1
InChIInChI=1S/C22H38O4/c1-7-11-12-18(8-2)13-17(5)15-22(10-4)16-19(9-3)20(25-26-22)14-21(23)24-6/h11-12,15,18-20H,7-10,13-14,16H2,1-6H3/b12-11+,17-15+/t18?,19-,20-,22+/m1/s1
InChIKeyBUJRRZDBOYIMBT-YNTZVALSSA-N
MW366.54 g/mol
LogP5.77
Rot. Bonds10

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

methyl 2-[(3R,4R,6R)-4,6-diethyl-6-[(1E,5E)-4-ethyl-2-methylocta-1,5-dienyl]dioxan-3-yl]acetate (PubChem CID 101070279) has the molecular formula C22H38O4 and a molecular weight of 366.54 g/mol. Its IUPAC name is methyl 2-[(3R,4R,6R)-4,6-diethyl-6-[(1E,5E)-4-ethyl-2-methylocta-1,5-dienyl]dioxan-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3R,4R,6R)-4,6-diethyl-6-[(1E,5E)-4-ethyl-2-methylocta-1,5-dienyl]dioxan-3-yl]acetate
PubChem CID101070279
Molecular FormulaC22H38O4
Molecular Weight366.54 g/mol
Exact Mass366.28
IUPAC Namemethyl 2-[(3R,4R,6R)-4,6-diethyl-6-[(1E,5E)-4-ethyl-2-methylocta-1,5-dienyl]dioxan-3-yl]acetate
SMILESCC/C=C/C(CC)C/C(C)=C/[C@@]1(CC)C[C@@H](CC)[C@@H](CC(=O)OC)OO1
InChIInChI=1S/C22H38O4/c1-7-11-12-18(8-2)13-17(5)15-22(10-4)16-19(9-3)20(25-26-22)14-21(23)24-6/h11-12,15,18-20H,7-10,13-14,16H2,1-6H3/b12-11+,17-15+/t18?,19-,20-,22+/m1/s1
InChIKeyBUJRRZDBOYIMBT-YNTZVALSSA-N
XLogP5.77
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.54
LogP ≤ 55.77
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-[(3R,4R,6R)-4,6-diethyl-6-[(1E,5E)-4-ethyl-2-methylocta-1,5-dienyl]dioxan-3-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3R,4R,6R)-4,6-diethyl-6-[(1E,5E)-4-ethyl-2-methylocta-1,5-dienyl]dioxan-3-yl]acetate?
The IUPAC name of methyl 2-[(3R,4R,6R)-4,6-diethyl-6-[(1E,5E)-4-ethyl-2-methylocta-1,5-dienyl]dioxan-3-yl]acetate (CID 101070279) is methyl 2-[(3R,4R,6R)-4,6-diethyl-6-[(1E,5E)-4-ethyl-2-methylocta-1,5-dienyl]dioxan-3-yl]acetate.
What is the SMILES notation for methyl 2-[(3R,4R,6R)-4,6-diethyl-6-[(1E,5E)-4-ethyl-2-methylocta-1,5-dienyl]dioxan-3-yl]acetate?
The canonical SMILES for methyl 2-[(3R,4R,6R)-4,6-diethyl-6-[(1E,5E)-4-ethyl-2-methylocta-1,5-dienyl]dioxan-3-yl]acetate is CC/C=C/C(CC)C/C(C)=C/[C@@]1(CC)C[C@@H](CC)[C@@H](CC(=O)OC)OO1.
What is the InChIKey of methyl 2-[(3R,4R,6R)-4,6-diethyl-6-[(1E,5E)-4-ethyl-2-methylocta-1,5-dienyl]dioxan-3-yl]acetate?
The InChIKey is BUJRRZDBOYIMBT-YNTZVALSSA-N. The full InChI is InChI=1S/C22H38O4/c1-7-11-12-18(8-2)13-17(5)15-22(10-4)16-19(9-3)20(25-26-22)14-21(23)24-6/h11-12,15,18-20H,7-10,13-14,16H2,1-6H3/b12-11+,17-15+/t18?,19-,20-,22+/m1/s1.
What are the key properties of methyl 2-[(3R,4R,6R)-4,6-diethyl-6-[(1E,5E)-4-ethyl-2-methylocta-1,5-dienyl]dioxan-3-yl]acetate?
methyl 2-[(3R,4R,6R)-4,6-diethyl-6-[(1E,5E)-4-ethyl-2-methylocta-1,5-dienyl]dioxan-3-yl]acetate has a molecular weight of 366.54 g/mol, XLogP of 5.77, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3R,4R,6R)-4,6-diethyl-6-[(1E,5E)-4-ethyl-2-methylocta-1,5-dienyl]dioxan-3-yl]acetate is sourced from PubChem (CID 101070279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).