4-O-(4,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 1-O-[2-(2-methylbutanoyloxy)ethyl] butanedioate;methane

C22H38O8 — CID 160640431

IUPAC4-O-(4,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 1-O-[2-(2-methylbutanoyloxy)ethyl] butanedioate;methane
SMILESC.C.CCC(C)C(=O)OCCOC(=O)CCC(=O)OC1(C)CCC2CC1(C)OC2=O
InChIInChI=1S/C20H30O8.2CH4/c1-5-13(2)17(23)26-11-10-25-15(21)6-7-16(22)27-19(3)9-8-14-12-20(19,4)28-18(14)24;;/h13-14H,5-12H2,1-4H3;2*1H4
InChIKeyRJCHFMOXENSAED-UHFFFAOYSA-N
MW430.54 g/mol
LogP3.59
Rot. Bonds9

About 4-O-(4,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 1-O-[2-(2-methylbutanoyloxy)ethyl] butanedioate;methane

4-O-(4,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 1-O-[2-(2-methylbutanoyloxy)ethyl] butanedioate;methane (PubChem CID 160640431) has the molecular formula C22H38O8 and a molecular weight of 430.54 g/mol. Its IUPAC name is 4-O-(4,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 1-O-[2-(2-methylbutanoyloxy)ethyl] butanedioate;methane.

Molecular Properties

Compound Name4-O-(4,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 1-O-[2-(2-methylbutanoyloxy)ethyl] butanedioate;methane
PubChem CID160640431
Molecular FormulaC22H38O8
Molecular Weight430.54 g/mol
Exact Mass430.26
IUPAC Name4-O-(4,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 1-O-[2-(2-methylbutanoyloxy)ethyl] butanedioate;methane
SMILESC.C.CCC(C)C(=O)OCCOC(=O)CCC(=O)OC1(C)CCC2CC1(C)OC2=O
InChIInChI=1S/C20H30O8.2CH4/c1-5-13(2)17(23)26-11-10-25-15(21)6-7-16(22)27-19(3)9-8-14-12-20(19,4)28-18(14)24;;/h13-14H,5-12H2,1-4H3;2*1H4
InChIKeyRJCHFMOXENSAED-UHFFFAOYSA-N
XLogP3.59
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.54
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-O-(4,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 1-O-[2-(2-methylbutanoyloxy)ethyl] butanedioate;methane with MolForge

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Related Compounds

[1-[(4,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]-2-methyl-1-oxopropan-2-yl] 2,2-dimethylbutanoate;[1-[(4,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]-2-methyl-1-oxopropan-2-yl] 2-methylbutanoate;methane;[2-methyl-1-[(1-methyl-3-oxo-2-oxabicyclo[2.2.2]octan-6-yl)oxy]-1-oxopropan-2-yl] 2,2-dimethylbutanoate;[2-methyl-1-[(4-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]-1-oxopropan-2-yl] 2,2-dimethylbutanoate;[2-methyl-1-[(5-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]-1-oxopropan-2-yl] 2,2-dimethylbutanoate
CID 161220852
methane;2-methoxyethyl 2-methylbutanoate
CID 165084023
(5-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) butanoate
CID 59863867
(4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxymethyl 2-methylbutanoate
CID 59503155
2-[4-(2-prop-2-enoyloxyethoxy)butanoyloxy]ethyl 2-methylbutanoate
CID 164970807
2-(4-prop-2-enoyloxybutanoyloxy)ethyl 2-methylbutanoate
CID 58203094
(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-3-yl) 2-methylbutanoate
CID 157355190
2-(2-methylbutanoyloxy)ethyl cyclohexanecarboxylate
CID 118048088
(8-methyl-5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl) 2-methylbutanoate
CID 23531628
propyl (2R)-2-methylbutanoate
CID 86306230
2-propanoyloxyethyl 2-(3,3-dimethylcyclohexyl)propanoate
CID 142609752
[2-(methoxymethyl)-2-methyl-5-oxooxolan-3-yl] 2-methylbutanoate
CID 20721989

Frequently Asked Questions

What is the IUPAC name of 4-O-(4,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 1-O-[2-(2-methylbutanoyloxy)ethyl] butanedioate;methane?
The IUPAC name of 4-O-(4,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 1-O-[2-(2-methylbutanoyloxy)ethyl] butanedioate;methane (CID 160640431) is 4-O-(4,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 1-O-[2-(2-methylbutanoyloxy)ethyl] butanedioate;methane.
What is the SMILES notation for 4-O-(4,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 1-O-[2-(2-methylbutanoyloxy)ethyl] butanedioate;methane?
The canonical SMILES for 4-O-(4,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 1-O-[2-(2-methylbutanoyloxy)ethyl] butanedioate;methane is C.C.CCC(C)C(=O)OCCOC(=O)CCC(=O)OC1(C)CCC2CC1(C)OC2=O.
What is the InChIKey of 4-O-(4,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 1-O-[2-(2-methylbutanoyloxy)ethyl] butanedioate;methane?
The InChIKey is RJCHFMOXENSAED-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O8.2CH4/c1-5-13(2)17(23)26-11-10-25-15(21)6-7-16(22)27-19(3)9-8-14-12-20(19,4)28-18(14)24;;/h13-14H,5-12H2,1-4H3;2*1H4.
What are the key properties of 4-O-(4,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 1-O-[2-(2-methylbutanoyloxy)ethyl] butanedioate;methane?
4-O-(4,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 1-O-[2-(2-methylbutanoyloxy)ethyl] butanedioate;methane has a molecular weight of 430.54 g/mol, XLogP of 3.59, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(4,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 1-O-[2-(2-methylbutanoyloxy)ethyl] butanedioate;methane is sourced from PubChem (CID 160640431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).