tert-butyl 2-(1'-hydroxy-5,6-dimethylspiro[bicyclo[2.2.1]heptane-2,2'-cyclopentane]-1'-yl)acetate

C19H32O3 — CID 20587125

IUPACtert-butyl 2-(1'-hydroxy-5,6-dimethylspiro[bicyclo[2.2.1]heptane-2,2'-cyclopentane]-1'-yl)acetate
SMILESCC1C2CC(C1C)C1(CCCC1(O)CC(=O)OC(C)(C)C)C2
InChIInChI=1S/C19H32O3/c1-12-13(2)15-9-14(12)10-18(15)7-6-8-19(18,21)11-16(20)22-17(3,4)5/h12-15,21H,6-11H2,1-5H3
InChIKeyHDANOHLQGPUIBG-UHFFFAOYSA-N
MW308.46 g/mol
LogP3.93
Rot. Bonds2

About tert-butyl 2-(1'-hydroxy-5,6-dimethylspiro[bicyclo[2.2.1]heptane-2,2'-cyclopentane]-1'-yl)acetate

tert-butyl 2-(1'-hydroxy-5,6-dimethylspiro[bicyclo[2.2.1]heptane-2,2'-cyclopentane]-1'-yl)acetate (PubChem CID 20587125) has the molecular formula C19H32O3 and a molecular weight of 308.46 g/mol. Its IUPAC name is tert-butyl 2-(1'-hydroxy-5,6-dimethylspiro[bicyclo[2.2.1]heptane-2,2'-cyclopentane]-1'-yl)acetate.

Molecular Properties

Compound Nametert-butyl 2-(1'-hydroxy-5,6-dimethylspiro[bicyclo[2.2.1]heptane-2,2'-cyclopentane]-1'-yl)acetate
PubChem CID20587125
Molecular FormulaC19H32O3
Molecular Weight308.46 g/mol
Exact Mass308.24
IUPAC Nametert-butyl 2-(1'-hydroxy-5,6-dimethylspiro[bicyclo[2.2.1]heptane-2,2'-cyclopentane]-1'-yl)acetate
SMILESCC1C2CC(C1C)C1(CCCC1(O)CC(=O)OC(C)(C)C)C2
InChIInChI=1S/C19H32O3/c1-12-13(2)15-9-14(12)10-18(15)7-6-8-19(18,21)11-16(20)22-17(3,4)5/h12-15,21H,6-11H2,1-5H3
InChIKeyHDANOHLQGPUIBG-UHFFFAOYSA-N
XLogP3.93
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.46
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(1'-hydroxy-5,6-dimethylspiro[bicyclo[2.2.1]heptane-2,2'-cyclopentane]-1'-yl)acetate?
The IUPAC name of tert-butyl 2-(1'-hydroxy-5,6-dimethylspiro[bicyclo[2.2.1]heptane-2,2'-cyclopentane]-1'-yl)acetate (CID 20587125) is tert-butyl 2-(1'-hydroxy-5,6-dimethylspiro[bicyclo[2.2.1]heptane-2,2'-cyclopentane]-1'-yl)acetate.
What is the SMILES notation for tert-butyl 2-(1'-hydroxy-5,6-dimethylspiro[bicyclo[2.2.1]heptane-2,2'-cyclopentane]-1'-yl)acetate?
The canonical SMILES for tert-butyl 2-(1'-hydroxy-5,6-dimethylspiro[bicyclo[2.2.1]heptane-2,2'-cyclopentane]-1'-yl)acetate is CC1C2CC(C1C)C1(CCCC1(O)CC(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 2-(1'-hydroxy-5,6-dimethylspiro[bicyclo[2.2.1]heptane-2,2'-cyclopentane]-1'-yl)acetate?
The InChIKey is HDANOHLQGPUIBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O3/c1-12-13(2)15-9-14(12)10-18(15)7-6-8-19(18,21)11-16(20)22-17(3,4)5/h12-15,21H,6-11H2,1-5H3.
What are the key properties of tert-butyl 2-(1'-hydroxy-5,6-dimethylspiro[bicyclo[2.2.1]heptane-2,2'-cyclopentane]-1'-yl)acetate?
tert-butyl 2-(1'-hydroxy-5,6-dimethylspiro[bicyclo[2.2.1]heptane-2,2'-cyclopentane]-1'-yl)acetate has a molecular weight of 308.46 g/mol, XLogP of 3.93, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(1'-hydroxy-5,6-dimethylspiro[bicyclo[2.2.1]heptane-2,2'-cyclopentane]-1'-yl)acetate is sourced from PubChem (CID 20587125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).