[2-methyl-1-[(4-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]-1-oxopropan-2-yl] 2-methylbutanoate

C17H26O6 — CID 23518124

IUPAC[2-methyl-1-[(4-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]-1-oxopropan-2-yl] 2-methylbutanoate
SMILESCCC(C)C(=O)OC(C)(C)C(=O)OC1(C)CCC2CC1OC2=O
InChIInChI=1S/C17H26O6/c1-6-10(2)13(18)22-16(3,4)15(20)23-17(5)8-7-11-9-12(17)21-14(11)19/h10-12H,6-9H2,1-5H3
InChIKeyKIBJRFRWTGZUKT-UHFFFAOYSA-N
MW326.39 g/mol
LogP2.38
Rot. Bonds5

About [2-methyl-1-[(4-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]-1-oxopropan-2-yl] 2-methylbutanoate

[2-methyl-1-[(4-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]-1-oxopropan-2-yl] 2-methylbutanoate (PubChem CID 23518124) has the molecular formula C17H26O6 and a molecular weight of 326.39 g/mol. Its IUPAC name is [2-methyl-1-[(4-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]-1-oxopropan-2-yl] 2-methylbutanoate.

Molecular Properties

Compound Name[2-methyl-1-[(4-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]-1-oxopropan-2-yl] 2-methylbutanoate
PubChem CID23518124
Molecular FormulaC17H26O6
Molecular Weight326.39 g/mol
Exact Mass326.17
IUPAC Name[2-methyl-1-[(4-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]-1-oxopropan-2-yl] 2-methylbutanoate
SMILESCCC(C)C(=O)OC(C)(C)C(=O)OC1(C)CCC2CC1OC2=O
InChIInChI=1S/C17H26O6/c1-6-10(2)13(18)22-16(3,4)15(20)23-17(5)8-7-11-9-12(17)21-14(11)19/h10-12H,6-9H2,1-5H3
InChIKeyKIBJRFRWTGZUKT-UHFFFAOYSA-N
XLogP2.38
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 52.38
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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Launch Full Analysis

Related Compounds

[2-Oxo-2-[(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]ethyl] 3,3,3-trifluoro-2,2-dimethylpropanoate
CID 58108059
(3,5-Dimethyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2,2-difluoropropanoate
CID 58225693
(4-Methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2,2-difluoroacetate
CID 58225729
[2-Oxo-2-[(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]ethyl] 2,2-difluoroacetate
CID 58225821
(7-Oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2-fluoropropanoate
CID 58225894
(7-Oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2-fluoro-2-methylpropanoate
CID 59602404
[2-Oxo-2-[(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]ethyl] 2,2-difluoropropanoate
CID 59602497
(4-Methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2,2-difluoropropanoate
CID 59602499
(4-Methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2-fluoro-2-methylpropanoate
CID 89512540
dl-Triacetylquinide
CID 430685
[(1R,3R,4S,5R)-1,4-diacetyloxy-7-oxo-6-oxabicyclo[3.2.1]octan-3-yl] acetate
CID 6545447
[(3R,3aR,7R,7aR)-3-acetyloxy-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-7-yl] acetate
CID 10106434

Frequently Asked Questions

What is the IUPAC name of [2-methyl-1-[(4-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]-1-oxopropan-2-yl] 2-methylbutanoate?
The IUPAC name of [2-methyl-1-[(4-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]-1-oxopropan-2-yl] 2-methylbutanoate (CID 23518124) is [2-methyl-1-[(4-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]-1-oxopropan-2-yl] 2-methylbutanoate.
What is the SMILES notation for [2-methyl-1-[(4-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]-1-oxopropan-2-yl] 2-methylbutanoate?
The canonical SMILES for [2-methyl-1-[(4-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]-1-oxopropan-2-yl] 2-methylbutanoate is CCC(C)C(=O)OC(C)(C)C(=O)OC1(C)CCC2CC1OC2=O.
What is the InChIKey of [2-methyl-1-[(4-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]-1-oxopropan-2-yl] 2-methylbutanoate?
The InChIKey is KIBJRFRWTGZUKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O6/c1-6-10(2)13(18)22-16(3,4)15(20)23-17(5)8-7-11-9-12(17)21-14(11)19/h10-12H,6-9H2,1-5H3.
What are the key properties of [2-methyl-1-[(4-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]-1-oxopropan-2-yl] 2-methylbutanoate?
[2-methyl-1-[(4-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]-1-oxopropan-2-yl] 2-methylbutanoate has a molecular weight of 326.39 g/mol, XLogP of 2.38, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-1-[(4-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]-1-oxopropan-2-yl] 2-methylbutanoate is sourced from PubChem (CID 23518124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).