(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 6-oxopyran-3-carboxylate

C16H20O4 — CID 112722759

IUPAC(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 6-oxopyran-3-carboxylate
SMILESCC1(C)C2CCC1(C)C(OC(=O)c1ccc(=O)oc1)C2
InChIInChI=1S/C16H20O4/c1-15(2)11-6-7-16(15,3)12(8-11)20-14(18)10-4-5-13(17)19-9-10/h4-5,9,11-12H,6-8H2,1-3H3
InChIKeyGOGLAYJTHGGWFM-UHFFFAOYSA-N
MW276.33 g/mol
LogP3.01
Rot. Bonds2

About (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 6-oxopyran-3-carboxylate

(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 6-oxopyran-3-carboxylate (PubChem CID 112722759) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 6-oxopyran-3-carboxylate.

Molecular Properties

Compound Name(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 6-oxopyran-3-carboxylate
PubChem CID112722759
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Name(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 6-oxopyran-3-carboxylate
SMILESCC1(C)C2CCC1(C)C(OC(=O)c1ccc(=O)oc1)C2
InChIInChI=1S/C16H20O4/c1-15(2)11-6-7-16(15,3)12(8-11)20-14(18)10-4-5-13(17)19-9-10/h4-5,9,11-12H,6-8H2,1-3H3
InChIKeyGOGLAYJTHGGWFM-UHFFFAOYSA-N
XLogP3.01
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 6-oxopyran-3-carboxylate?
The IUPAC name of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 6-oxopyran-3-carboxylate (CID 112722759) is (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 6-oxopyran-3-carboxylate.
What is the SMILES notation for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 6-oxopyran-3-carboxylate?
The canonical SMILES for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 6-oxopyran-3-carboxylate is CC1(C)C2CCC1(C)C(OC(=O)c1ccc(=O)oc1)C2.
What is the InChIKey of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 6-oxopyran-3-carboxylate?
The InChIKey is GOGLAYJTHGGWFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O4/c1-15(2)11-6-7-16(15,3)12(8-11)20-14(18)10-4-5-13(17)19-9-10/h4-5,9,11-12H,6-8H2,1-3H3.
What are the key properties of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 6-oxopyran-3-carboxylate?
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 6-oxopyran-3-carboxylate has a molecular weight of 276.33 g/mol, XLogP of 3.01, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 6-oxopyran-3-carboxylate is sourced from PubChem (CID 112722759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).