(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 2-ethyl-2,4,4-trimethylpentanoate

C19H30O7 — CID 123159237

IUPAC(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 2-ethyl-2,4,4-trimethylpentanoate
SMILESCCC(C)(CC(C)(C)C)C(=O)OC1C(=O)OC2C3OC(C)(C)OC3OC12
InChIInChI=1S/C19H30O7/c1-8-19(7,9-17(2,3)4)16(21)24-12-10-11(22-14(12)20)13-15(23-10)26-18(5,6)25-13/h10-13,15H,8-9H2,1-7H3
InChIKeyNYRFSFYMVJOXCY-UHFFFAOYSA-N
MW370.44 g/mol
LogP2.55
Rot. Bonds4

About (4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 2-ethyl-2,4,4-trimethylpentanoate

(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 2-ethyl-2,4,4-trimethylpentanoate (PubChem CID 123159237) has the molecular formula C19H30O7 and a molecular weight of 370.44 g/mol. Its IUPAC name is (4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 2-ethyl-2,4,4-trimethylpentanoate.

Molecular Properties

Compound Name(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 2-ethyl-2,4,4-trimethylpentanoate
PubChem CID123159237
Molecular FormulaC19H30O7
Molecular Weight370.44 g/mol
Exact Mass370.20
IUPAC Name(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 2-ethyl-2,4,4-trimethylpentanoate
SMILESCCC(C)(CC(C)(C)C)C(=O)OC1C(=O)OC2C3OC(C)(C)OC3OC12
InChIInChI=1S/C19H30O7/c1-8-19(7,9-17(2,3)4)16(21)24-12-10-11(22-14(12)20)13-15(23-10)26-18(5,6)25-13/h10-13,15H,8-9H2,1-7H3
InChIKeyNYRFSFYMVJOXCY-UHFFFAOYSA-N
XLogP2.55
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.44
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 2-ethyl-2,4,4-trimethylpentanoate with MolForge

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Related Compounds

1,2:5,6-di-O-isopropylidene-3-C-ethoxycarbonylmethyl-alpha-D-allofuranose
CID 22806636
[10-Oxo-4,4-bis(trifluoromethyl)-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2,2-dimethylbutanoate
CID 57530925
(10-Oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,1'-cyclohexane]-9-yl) 2-methyl-2-(trifluoromethyl)butanoate
CID 57932162
(4,4-Dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 2-methyl-2-(trifluoromethyl)butanoate
CID 57932167
(10-Oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,1'-cyclohexane]-9-yl) 2-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-2-methylbutanoate
CID 58040839
[4-[[4-[2-(1,1,1,3,3,3-Hexafluoropropan-2-yloxy)-2-oxoethyl]-4-methyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl]oxy]cyclohexyl] 2,2-dimethylbutanoate
CID 58051913
1,1,1-trifluoropropan-2-yl (1S,2R,6R,8S,9S)-9-(2,2-dimethylbutanoyloxy)-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-carboxylate
CID 58427672
1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 3-O-(1,1,1-trifluoropropan-2-yl) 2-[[9-(2,2-dimethylbutanoyloxy)-4-methyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-4-yl]methyl]propanedioate
CID 58445712
[2',10-Dioxo-3'-[2-(1,1,1-trifluoropropan-2-yloxy)ethyl]spiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-oxolane]-9-yl] 2,2-dimethylbutanoate
CID 58445725
[4-Methyl-10-oxo-4-(2-oxooxolan-3-yl)-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2-fluoro-2-methylbutanoate
CID 58445730
[4-Methyl-10-oxo-4-(2-oxooxolan-3-yl)-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2-methyl-2-(trifluoromethyl)butanoate
CID 58445734
(2',10-Dioxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-oxolane]-9-yl) 2-methyl-2-(trifluoromethyl)butanoate
CID 58445762

Frequently Asked Questions

What is the IUPAC name of (4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 2-ethyl-2,4,4-trimethylpentanoate?
The IUPAC name of (4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 2-ethyl-2,4,4-trimethylpentanoate (CID 123159237) is (4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 2-ethyl-2,4,4-trimethylpentanoate.
What is the SMILES notation for (4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 2-ethyl-2,4,4-trimethylpentanoate?
The canonical SMILES for (4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 2-ethyl-2,4,4-trimethylpentanoate is CCC(C)(CC(C)(C)C)C(=O)OC1C(=O)OC2C3OC(C)(C)OC3OC12.
What is the InChIKey of (4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 2-ethyl-2,4,4-trimethylpentanoate?
The InChIKey is NYRFSFYMVJOXCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O7/c1-8-19(7,9-17(2,3)4)16(21)24-12-10-11(22-14(12)20)13-15(23-10)26-18(5,6)25-13/h10-13,15H,8-9H2,1-7H3.
What are the key properties of (4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 2-ethyl-2,4,4-trimethylpentanoate?
(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 2-ethyl-2,4,4-trimethylpentanoate has a molecular weight of 370.44 g/mol, XLogP of 2.55, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 2-ethyl-2,4,4-trimethylpentanoate is sourced from PubChem (CID 123159237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).