methyl 2-[(3S,4S,6R)-4,6-diethyl-6-(4-ethyl-2-methyloctyl)dioxan-3-yl]acetate

C22H42O4 — CID 11552446

IUPACmethyl 2-[(3S,4S,6R)-4,6-diethyl-6-(4-ethyl-2-methyloctyl)dioxan-3-yl]acetate
SMILESCCCCC(CC)CC(C)C[C@]1(CC)C[C@H](CC)[C@H](CC(=O)OC)OO1
InChIInChI=1S/C22H42O4/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/h17-20H,7-16H2,1-6H3/t17?,18?,19-,20-,22+/m0/s1
InChIKeyQMVLZUWXHPMLES-ODHKIQKASA-N
MW370.57 g/mol
LogP6.08
Rot. Bonds12

About methyl 2-[(3S,4S,6R)-4,6-diethyl-6-(4-ethyl-2-methyloctyl)dioxan-3-yl]acetate

methyl 2-[(3S,4S,6R)-4,6-diethyl-6-(4-ethyl-2-methyloctyl)dioxan-3-yl]acetate (PubChem CID 11552446) has the molecular formula C22H42O4 and a molecular weight of 370.57 g/mol. Its IUPAC name is methyl 2-[(3S,4S,6R)-4,6-diethyl-6-(4-ethyl-2-methyloctyl)dioxan-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3S,4S,6R)-4,6-diethyl-6-(4-ethyl-2-methyloctyl)dioxan-3-yl]acetate
PubChem CID11552446
Molecular FormulaC22H42O4
Molecular Weight370.57 g/mol
Exact Mass370.31
IUPAC Namemethyl 2-[(3S,4S,6R)-4,6-diethyl-6-(4-ethyl-2-methyloctyl)dioxan-3-yl]acetate
SMILESCCCCC(CC)CC(C)C[C@]1(CC)C[C@H](CC)[C@H](CC(=O)OC)OO1
InChIInChI=1S/C22H42O4/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/h17-20H,7-16H2,1-6H3/t17?,18?,19-,20-,22+/m0/s1
InChIKeyQMVLZUWXHPMLES-ODHKIQKASA-N
XLogP6.08
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.57
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-(4-ethyl-2-methyloctyl)dioxan-3-yl]acetate?
The IUPAC name of methyl 2-[(3S,4S,6R)-4,6-diethyl-6-(4-ethyl-2-methyloctyl)dioxan-3-yl]acetate (CID 11552446) is methyl 2-[(3S,4S,6R)-4,6-diethyl-6-(4-ethyl-2-methyloctyl)dioxan-3-yl]acetate.
What is the SMILES notation for methyl 2-[(3S,4S,6R)-4,6-diethyl-6-(4-ethyl-2-methyloctyl)dioxan-3-yl]acetate?
The canonical SMILES for methyl 2-[(3S,4S,6R)-4,6-diethyl-6-(4-ethyl-2-methyloctyl)dioxan-3-yl]acetate is CCCCC(CC)CC(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-(4-ethyl-2-methyloctyl)dioxan-3-yl]acetate?
The InChIKey is QMVLZUWXHPMLES-ODHKIQKASA-N. The full InChI is InChI=1S/C22H42O4/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/h17-20H,7-16H2,1-6H3/t17?,18?,19-,20-,22+/m0/s1.
What are the key properties of methyl 2-[(3S,4S,6R)-4,6-diethyl-6-(4-ethyl-2-methyloctyl)dioxan-3-yl]acetate?
methyl 2-[(3S,4S,6R)-4,6-diethyl-6-(4-ethyl-2-methyloctyl)dioxan-3-yl]acetate has a molecular weight of 370.57 g/mol, XLogP of 6.08, 12 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-(4-ethyl-2-methyloctyl)dioxan-3-yl]acetate is sourced from PubChem (CID 11552446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).