tert-butyl 5,6-dihydroxybicyclo[2.2.1]heptane-2-carboxylate

C12H20O4 — CID 15538965

IUPACtert-butyl 5,6-dihydroxybicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)C1CC2CC1C(O)C2O
InChIInChI=1S/C12H20O4/c1-12(2,3)16-11(15)8-5-6-4-7(8)10(14)9(6)13/h6-10,13-14H,4-5H2,1-3H3
InChIKeyYQRCFRACCGAQRV-UHFFFAOYSA-N
MW228.29 g/mol
LogP0.71
Rot. Bonds1

About tert-butyl 5,6-dihydroxybicyclo[2.2.1]heptane-2-carboxylate

tert-butyl 5,6-dihydroxybicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 15538965) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is tert-butyl 5,6-dihydroxybicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5,6-dihydroxybicyclo[2.2.1]heptane-2-carboxylate
PubChem CID15538965
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Nametert-butyl 5,6-dihydroxybicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)C1CC2CC1C(O)C2O
InChIInChI=1S/C12H20O4/c1-12(2,3)16-11(15)8-5-6-4-7(8)10(14)9(6)13/h6-10,13-14H,4-5H2,1-3H3
InChIKeyYQRCFRACCGAQRV-UHFFFAOYSA-N
XLogP0.71
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5,6-dihydroxybicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl 5,6-dihydroxybicyclo[2.2.1]heptane-2-carboxylate (CID 15538965) is tert-butyl 5,6-dihydroxybicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl 5,6-dihydroxybicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl 5,6-dihydroxybicyclo[2.2.1]heptane-2-carboxylate is CC(C)(C)OC(=O)C1CC2CC1C(O)C2O.
What is the InChIKey of tert-butyl 5,6-dihydroxybicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is YQRCFRACCGAQRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4/c1-12(2,3)16-11(15)8-5-6-4-7(8)10(14)9(6)13/h6-10,13-14H,4-5H2,1-3H3.
What are the key properties of tert-butyl 5,6-dihydroxybicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl 5,6-dihydroxybicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 228.29 g/mol, XLogP of 0.71, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5,6-dihydroxybicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 15538965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).