tert-butyl (1S,2S,4S,5S,7R)-4-hydroxy-2,7-dimethyl-8-oxobicyclo[3.2.1]octane-1-carboxylate

C15H24O4 — CID 10683339

IUPACtert-butyl (1S,2S,4S,5S,7R)-4-hydroxy-2,7-dimethyl-8-oxobicyclo[3.2.1]octane-1-carboxylate
SMILESC[C@@H]1C[C@@H]2C(=O)[C@@]1(C(=O)OC(C)(C)C)[C@@H](C)C[C@@H]2O
InChIInChI=1S/C15H24O4/c1-8-6-10-11(16)7-9(2)15(8,12(10)17)13(18)19-14(3,4)5/h8-11,16H,6-7H2,1-5H3/t8-,9+,10+,11+,15+/m1/s1
InChIKeyMEJPXUDJBMRRKA-YQEZVOHVSA-N
MW268.35 g/mol
LogP1.94
Rot. Bonds1

About tert-butyl (1S,2S,4S,5S,7R)-4-hydroxy-2,7-dimethyl-8-oxobicyclo[3.2.1]octane-1-carboxylate

tert-butyl (1S,2S,4S,5S,7R)-4-hydroxy-2,7-dimethyl-8-oxobicyclo[3.2.1]octane-1-carboxylate (PubChem CID 10683339) has the molecular formula C15H24O4 and a molecular weight of 268.35 g/mol. Its IUPAC name is tert-butyl (1S,2S,4S,5S,7R)-4-hydroxy-2,7-dimethyl-8-oxobicyclo[3.2.1]octane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,2S,4S,5S,7R)-4-hydroxy-2,7-dimethyl-8-oxobicyclo[3.2.1]octane-1-carboxylate
PubChem CID10683339
Molecular FormulaC15H24O4
Molecular Weight268.35 g/mol
Exact Mass268.17
IUPAC Nametert-butyl (1S,2S,4S,5S,7R)-4-hydroxy-2,7-dimethyl-8-oxobicyclo[3.2.1]octane-1-carboxylate
SMILESC[C@@H]1C[C@@H]2C(=O)[C@@]1(C(=O)OC(C)(C)C)[C@@H](C)C[C@@H]2O
InChIInChI=1S/C15H24O4/c1-8-6-10-11(16)7-9(2)15(8,12(10)17)13(18)19-14(3,4)5/h8-11,16H,6-7H2,1-5H3/t8-,9+,10+,11+,15+/m1/s1
InChIKeyMEJPXUDJBMRRKA-YQEZVOHVSA-N
XLogP1.94
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,2S,4S,5S,7R)-4-hydroxy-2,7-dimethyl-8-oxobicyclo[3.2.1]octane-1-carboxylate?
The IUPAC name of tert-butyl (1S,2S,4S,5S,7R)-4-hydroxy-2,7-dimethyl-8-oxobicyclo[3.2.1]octane-1-carboxylate (CID 10683339) is tert-butyl (1S,2S,4S,5S,7R)-4-hydroxy-2,7-dimethyl-8-oxobicyclo[3.2.1]octane-1-carboxylate.
What is the SMILES notation for tert-butyl (1S,2S,4S,5S,7R)-4-hydroxy-2,7-dimethyl-8-oxobicyclo[3.2.1]octane-1-carboxylate?
The canonical SMILES for tert-butyl (1S,2S,4S,5S,7R)-4-hydroxy-2,7-dimethyl-8-oxobicyclo[3.2.1]octane-1-carboxylate is C[C@@H]1C[C@@H]2C(=O)[C@@]1(C(=O)OC(C)(C)C)[C@@H](C)C[C@@H]2O.
What is the InChIKey of tert-butyl (1S,2S,4S,5S,7R)-4-hydroxy-2,7-dimethyl-8-oxobicyclo[3.2.1]octane-1-carboxylate?
The InChIKey is MEJPXUDJBMRRKA-YQEZVOHVSA-N. The full InChI is InChI=1S/C15H24O4/c1-8-6-10-11(16)7-9(2)15(8,12(10)17)13(18)19-14(3,4)5/h8-11,16H,6-7H2,1-5H3/t8-,9+,10+,11+,15+/m1/s1.
What are the key properties of tert-butyl (1S,2S,4S,5S,7R)-4-hydroxy-2,7-dimethyl-8-oxobicyclo[3.2.1]octane-1-carboxylate?
tert-butyl (1S,2S,4S,5S,7R)-4-hydroxy-2,7-dimethyl-8-oxobicyclo[3.2.1]octane-1-carboxylate has a molecular weight of 268.35 g/mol, XLogP of 1.94, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,2S,4S,5S,7R)-4-hydroxy-2,7-dimethyl-8-oxobicyclo[3.2.1]octane-1-carboxylate is sourced from PubChem (CID 10683339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).