(8,8-dimethyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-tert-butyl-4-methylpentanoate

C20H32O4 — CID 163445773

IUPAC(8,8-dimethyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-tert-butyl-4-methylpentanoate
SMILESCC(C)CC(C(=O)OC1C2OC(=O)C3CC1C(C)(C)C32)C(C)(C)C
InChIInChI=1S/C20H32O4/c1-10(2)8-13(19(3,4)5)18(22)23-15-12-9-11-14(20(12,6)7)16(15)24-17(11)21/h10-16H,8-9H2,1-7H3
InChIKeyMUPNSKWRELATAB-UHFFFAOYSA-N
MW336.47 g/mol
LogP3.82
Rot. Bonds4

About (8,8-dimethyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-tert-butyl-4-methylpentanoate

(8,8-dimethyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-tert-butyl-4-methylpentanoate (PubChem CID 163445773) has the molecular formula C20H32O4 and a molecular weight of 336.47 g/mol. Its IUPAC name is (8,8-dimethyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-tert-butyl-4-methylpentanoate.

Molecular Properties

Compound Name(8,8-dimethyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-tert-butyl-4-methylpentanoate
PubChem CID163445773
Molecular FormulaC20H32O4
Molecular Weight336.47 g/mol
Exact Mass336.23
IUPAC Name(8,8-dimethyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-tert-butyl-4-methylpentanoate
SMILESCC(C)CC(C(=O)OC1C2OC(=O)C3CC1C(C)(C)C32)C(C)(C)C
InChIInChI=1S/C20H32O4/c1-10(2)8-13(19(3,4)5)18(22)23-15-12-9-11-14(20(12,6)7)16(15)24-17(11)21/h10-16H,8-9H2,1-7H3
InChIKeyMUPNSKWRELATAB-UHFFFAOYSA-N
XLogP3.82
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.47
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (8,8-dimethyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-tert-butyl-4-methylpentanoate?
The IUPAC name of (8,8-dimethyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-tert-butyl-4-methylpentanoate (CID 163445773) is (8,8-dimethyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-tert-butyl-4-methylpentanoate.
What is the SMILES notation for (8,8-dimethyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-tert-butyl-4-methylpentanoate?
The canonical SMILES for (8,8-dimethyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-tert-butyl-4-methylpentanoate is CC(C)CC(C(=O)OC1C2OC(=O)C3CC1C(C)(C)C32)C(C)(C)C.
What is the InChIKey of (8,8-dimethyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-tert-butyl-4-methylpentanoate?
The InChIKey is MUPNSKWRELATAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O4/c1-10(2)8-13(19(3,4)5)18(22)23-15-12-9-11-14(20(12,6)7)16(15)24-17(11)21/h10-16H,8-9H2,1-7H3.
What are the key properties of (8,8-dimethyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-tert-butyl-4-methylpentanoate?
(8,8-dimethyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-tert-butyl-4-methylpentanoate has a molecular weight of 336.47 g/mol, XLogP of 3.82, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8,8-dimethyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-tert-butyl-4-methylpentanoate is sourced from PubChem (CID 163445773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).