tert-butyl 2-[3-[(2-methylpropan-2-yl)oxycarbonyloxy]-7-oxabicyclo[2.2.1]hept-5-en-2-yl]acetate

C17H26O6 — CID 22618991

IUPACtert-butyl 2-[3-[(2-methylpropan-2-yl)oxycarbonyloxy]-7-oxabicyclo[2.2.1]hept-5-en-2-yl]acetate
SMILESCC(C)(C)OC(=O)CC1C2C=CC(O2)C1OC(=O)OC(C)(C)C
InChIInChI=1S/C17H26O6/c1-16(2,3)22-13(18)9-10-11-7-8-12(20-11)14(10)21-15(19)23-17(4,5)6/h7-8,10-12,14H,9H2,1-6H3
InChIKeyHZKLLNJASLBQLU-UHFFFAOYSA-N
MW326.39 g/mol
LogP2.99
Rot. Bonds3

About tert-butyl 2-[3-[(2-methylpropan-2-yl)oxycarbonyloxy]-7-oxabicyclo[2.2.1]hept-5-en-2-yl]acetate

tert-butyl 2-[3-[(2-methylpropan-2-yl)oxycarbonyloxy]-7-oxabicyclo[2.2.1]hept-5-en-2-yl]acetate (PubChem CID 22618991) has the molecular formula C17H26O6 and a molecular weight of 326.39 g/mol. Its IUPAC name is tert-butyl 2-[3-[(2-methylpropan-2-yl)oxycarbonyloxy]-7-oxabicyclo[2.2.1]hept-5-en-2-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[3-[(2-methylpropan-2-yl)oxycarbonyloxy]-7-oxabicyclo[2.2.1]hept-5-en-2-yl]acetate
PubChem CID22618991
Molecular FormulaC17H26O6
Molecular Weight326.39 g/mol
Exact Mass326.17
IUPAC Nametert-butyl 2-[3-[(2-methylpropan-2-yl)oxycarbonyloxy]-7-oxabicyclo[2.2.1]hept-5-en-2-yl]acetate
SMILESCC(C)(C)OC(=O)CC1C2C=CC(O2)C1OC(=O)OC(C)(C)C
InChIInChI=1S/C17H26O6/c1-16(2,3)22-13(18)9-10-11-7-8-12(20-11)14(10)21-15(19)23-17(4,5)6/h7-8,10-12,14H,9H2,1-6H3
InChIKeyHZKLLNJASLBQLU-UHFFFAOYSA-N
XLogP2.99
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-[(2-methylpropan-2-yl)oxycarbonyloxy]-7-oxabicyclo[2.2.1]hept-5-en-2-yl]acetate?
The IUPAC name of tert-butyl 2-[3-[(2-methylpropan-2-yl)oxycarbonyloxy]-7-oxabicyclo[2.2.1]hept-5-en-2-yl]acetate (CID 22618991) is tert-butyl 2-[3-[(2-methylpropan-2-yl)oxycarbonyloxy]-7-oxabicyclo[2.2.1]hept-5-en-2-yl]acetate.
What is the SMILES notation for tert-butyl 2-[3-[(2-methylpropan-2-yl)oxycarbonyloxy]-7-oxabicyclo[2.2.1]hept-5-en-2-yl]acetate?
The canonical SMILES for tert-butyl 2-[3-[(2-methylpropan-2-yl)oxycarbonyloxy]-7-oxabicyclo[2.2.1]hept-5-en-2-yl]acetate is CC(C)(C)OC(=O)CC1C2C=CC(O2)C1OC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[3-[(2-methylpropan-2-yl)oxycarbonyloxy]-7-oxabicyclo[2.2.1]hept-5-en-2-yl]acetate?
The InChIKey is HZKLLNJASLBQLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O6/c1-16(2,3)22-13(18)9-10-11-7-8-12(20-11)14(10)21-15(19)23-17(4,5)6/h7-8,10-12,14H,9H2,1-6H3.
What are the key properties of tert-butyl 2-[3-[(2-methylpropan-2-yl)oxycarbonyloxy]-7-oxabicyclo[2.2.1]hept-5-en-2-yl]acetate?
tert-butyl 2-[3-[(2-methylpropan-2-yl)oxycarbonyloxy]-7-oxabicyclo[2.2.1]hept-5-en-2-yl]acetate has a molecular weight of 326.39 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-[(2-methylpropan-2-yl)oxycarbonyloxy]-7-oxabicyclo[2.2.1]hept-5-en-2-yl]acetate is sourced from PubChem (CID 22618991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).