(8-benzyl-2-ethyl-4,9-dioxo-1,5-dioxonan-7-yl) 2-methylpropanoate

C20H26O6 — CID 90178333

IUPAC(8-benzyl-2-ethyl-4,9-dioxo-1,5-dioxonan-7-yl) 2-methylpropanoate
SMILESCCC1CC(=O)OCC(OC(=O)C(C)C)C(Cc2ccccc2)C(=O)O1
InChIInChI=1S/C20H26O6/c1-4-15-11-18(21)24-12-17(26-19(22)13(2)3)16(20(23)25-15)10-14-8-6-5-7-9-14/h5-9,13,15-17H,4,10-12H2,1-3H3
InChIKeyYDMWJCLOOLPSGH-UHFFFAOYSA-N
MW362.42 g/mol
LogP2.68
Rot. Bonds5

About (8-benzyl-2-ethyl-4,9-dioxo-1,5-dioxonan-7-yl) 2-methylpropanoate

(8-benzyl-2-ethyl-4,9-dioxo-1,5-dioxonan-7-yl) 2-methylpropanoate (PubChem CID 90178333) has the molecular formula C20H26O6 and a molecular weight of 362.42 g/mol. Its IUPAC name is (8-benzyl-2-ethyl-4,9-dioxo-1,5-dioxonan-7-yl) 2-methylpropanoate.

Molecular Properties

Compound Name(8-benzyl-2-ethyl-4,9-dioxo-1,5-dioxonan-7-yl) 2-methylpropanoate
PubChem CID90178333
Molecular FormulaC20H26O6
Molecular Weight362.42 g/mol
Exact Mass362.17
IUPAC Name(8-benzyl-2-ethyl-4,9-dioxo-1,5-dioxonan-7-yl) 2-methylpropanoate
SMILESCCC1CC(=O)OCC(OC(=O)C(C)C)C(Cc2ccccc2)C(=O)O1
InChIInChI=1S/C20H26O6/c1-4-15-11-18(21)24-12-17(26-19(22)13(2)3)16(20(23)25-15)10-14-8-6-5-7-9-14/h5-9,13,15-17H,4,10-12H2,1-3H3
InChIKeyYDMWJCLOOLPSGH-UHFFFAOYSA-N
XLogP2.68
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.42
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

(8-benzyl-2-oxo-1,5-dioxonan-7-yl) 2-methylpropanoate
CID 150839732
ethyl (3S,4S)-4-benzyl-5-oxooxolane-3-carboxylate
CID 102287301
[8-benzyl-6-methyl-4,9-dioxo-3-(propan-2-yloxycarbonylamino)-1,5-dioxonan-7-yl] 2-methylpropanoate
CID 123815894
(3S,4R)-4-benzyl-5-oxooxolane-3-carboxylic acid
CID 102287294
(4S)-3-benzyl-4-propan-2-yloxolan-2-one
CID 58743247
[8-benzyl-3-[(3-hydroxy-4-methylpyridine-2-carbonyl)amino]-6-methyl-2,4,9-trioxo-1,5-dioxonan-7-yl] 2-methylpropanoate
CID 20821416
[2-[2-[(7R,8R,9S)-7-benzyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]acetyl]-4-ethyl-3-pyridinyl]oxymethyl 2-methylpropanoate
CID 159800333
[(3R,4S)-4-hydroxyoxolan-3-yl] 2-methylpropanoate
CID 11137612
[(2R,3S,6S,7R,8R)-8-benzyl-3-[(3-formamido-2-hydroxybenzoyl)amino]-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate
CID 42626067
trans-(5S,11S)-5-benzyl-6-(methoxymethoxy)-4,11-dimethyl-2-propan-2-yl-1,9-dioxa-4-azacyclododecane-3,8,12-trione
CID 177469599
(3R,4S)-3,4-dibenzyloxolan-2-one
CID 14546898
benzyl (3R)-3-hydroxypentanoate;(2R)-2-ethyloxirane
CID 160696526

Frequently Asked Questions

What is the IUPAC name of (8-benzyl-2-ethyl-4,9-dioxo-1,5-dioxonan-7-yl) 2-methylpropanoate?
The IUPAC name of (8-benzyl-2-ethyl-4,9-dioxo-1,5-dioxonan-7-yl) 2-methylpropanoate (CID 90178333) is (8-benzyl-2-ethyl-4,9-dioxo-1,5-dioxonan-7-yl) 2-methylpropanoate.
What is the SMILES notation for (8-benzyl-2-ethyl-4,9-dioxo-1,5-dioxonan-7-yl) 2-methylpropanoate?
The canonical SMILES for (8-benzyl-2-ethyl-4,9-dioxo-1,5-dioxonan-7-yl) 2-methylpropanoate is CCC1CC(=O)OCC(OC(=O)C(C)C)C(Cc2ccccc2)C(=O)O1.
What is the InChIKey of (8-benzyl-2-ethyl-4,9-dioxo-1,5-dioxonan-7-yl) 2-methylpropanoate?
The InChIKey is YDMWJCLOOLPSGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O6/c1-4-15-11-18(21)24-12-17(26-19(22)13(2)3)16(20(23)25-15)10-14-8-6-5-7-9-14/h5-9,13,15-17H,4,10-12H2,1-3H3.
What are the key properties of (8-benzyl-2-ethyl-4,9-dioxo-1,5-dioxonan-7-yl) 2-methylpropanoate?
(8-benzyl-2-ethyl-4,9-dioxo-1,5-dioxonan-7-yl) 2-methylpropanoate has a molecular weight of 362.42 g/mol, XLogP of 2.68, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8-benzyl-2-ethyl-4,9-dioxo-1,5-dioxonan-7-yl) 2-methylpropanoate is sourced from PubChem (CID 90178333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).