[(3R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2,4-dimethyl-2-propan-2-ylpentanoate

C18H28O4 — CID 163442317

IUPAC[(3R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2,4-dimethyl-2-propan-2-ylpentanoate
SMILESCC(C)CC(C)(C(=O)OC1C2CC3C(=O)O[C@@H]1C3C2)C(C)C
InChIInChI=1S/C18H28O4/c1-9(2)8-18(5,10(3)4)17(20)22-14-11-6-12-13(7-11)16(19)21-15(12)14/h9-15H,6-8H2,1-5H3/t11?,12?,13?,14?,15-,18?/m1/s1
InChIKeyAZOHCRPZQXBJBB-PETOAZBISA-N
MW308.42 g/mol
LogP3.19
Rot. Bonds5

About [(3R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2,4-dimethyl-2-propan-2-ylpentanoate

[(3R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2,4-dimethyl-2-propan-2-ylpentanoate (PubChem CID 163442317) has the molecular formula C18H28O4 and a molecular weight of 308.42 g/mol. Its IUPAC name is [(3R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2,4-dimethyl-2-propan-2-ylpentanoate.

Molecular Properties

Compound Name[(3R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2,4-dimethyl-2-propan-2-ylpentanoate
PubChem CID163442317
Molecular FormulaC18H28O4
Molecular Weight308.42 g/mol
Exact Mass308.20
IUPAC Name[(3R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2,4-dimethyl-2-propan-2-ylpentanoate
SMILESCC(C)CC(C)(C(=O)OC1C2CC3C(=O)O[C@@H]1C3C2)C(C)C
InChIInChI=1S/C18H28O4/c1-9(2)8-18(5,10(3)4)17(20)22-14-11-6-12-13(7-11)16(19)21-15(12)14/h9-15H,6-8H2,1-5H3/t11?,12?,13?,14?,15-,18?/m1/s1
InChIKeyAZOHCRPZQXBJBB-PETOAZBISA-N
XLogP3.19
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(3R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2,4-dimethyl-2-propan-2-ylpentanoate with MolForge

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Related Compounds

(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,3-dimethyl-2-[(propan-2-ylamino)methyl]butanoate
CID 123747620
(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methyl-2-(2-methylpropanoyloxy)propanoate
CID 71205229
ethane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-ethyl-2-methylbutanoate
CID 91015076
(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,3-diiodo-2-methylpropanoate
CID 153151173
2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl 2,4,4-trimethyl-2-propan-2-ylhexanoate
CID 123242779
(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,3-dimethyl-1-(2-methylpropyl)cyclopropane-1-carboxylate
CID 163686793
(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-diazenyl-2-methylpropanoate
CID 88573916
boranuide;methane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate
CID 158813455
(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 4-amino-2,4-dimethyl-2-(2-methylbutan-2-yl)hexanoate
CID 123232360
1,1,1,3,3,3-hexafluoropropan-2-yl 2-(2,4-dimethyl-2-propan-2-ylpentanoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 123980689
[(1S)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methylidenebutanoate
CID 122605939
2-(2-oxopropoxy)-4-oxatricyclo[4.2.1.03,7]nonan-5-one
CID 167571291

Frequently Asked Questions

What is the IUPAC name of [(3R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2,4-dimethyl-2-propan-2-ylpentanoate?
The IUPAC name of [(3R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2,4-dimethyl-2-propan-2-ylpentanoate (CID 163442317) is [(3R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2,4-dimethyl-2-propan-2-ylpentanoate.
What is the SMILES notation for [(3R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2,4-dimethyl-2-propan-2-ylpentanoate?
The canonical SMILES for [(3R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2,4-dimethyl-2-propan-2-ylpentanoate is CC(C)CC(C)(C(=O)OC1C2CC3C(=O)O[C@@H]1C3C2)C(C)C.
What is the InChIKey of [(3R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2,4-dimethyl-2-propan-2-ylpentanoate?
The InChIKey is AZOHCRPZQXBJBB-PETOAZBISA-N. The full InChI is InChI=1S/C18H28O4/c1-9(2)8-18(5,10(3)4)17(20)22-14-11-6-12-13(7-11)16(19)21-15(12)14/h9-15H,6-8H2,1-5H3/t11?,12?,13?,14?,15-,18?/m1/s1.
What are the key properties of [(3R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2,4-dimethyl-2-propan-2-ylpentanoate?
[(3R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2,4-dimethyl-2-propan-2-ylpentanoate has a molecular weight of 308.42 g/mol, XLogP of 3.19, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2,4-dimethyl-2-propan-2-ylpentanoate is sourced from PubChem (CID 163442317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).