2-[(1S,2S,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]acetate

C12H19O3- — CID 18778152

IUPAC2-[(1S,2S,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]acetate
SMILESCC1(C)[C@@H]2CC[C@]1(C)[C@@](O)(CC(=O)[O-])C2
InChIInChI=1S/C12H20O3/c1-10(2)8-4-5-11(10,3)12(15,6-8)7-9(13)14/h8,15H,4-7H2,1-3H3,(H,13,14)/p-1/t8-,11+,12+/m1/s1
InChIKeyHBWSRVTVYLQCPC-ZHAHWJHGSA-M
MW211.28 g/mol
LogP0.70
Rot. Bonds2

About 2-[(1S,2S,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]acetate

2-[(1S,2S,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]acetate (PubChem CID 18778152) has the molecular formula C12H19O3- and a molecular weight of 211.28 g/mol. Its IUPAC name is 2-[(1S,2S,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]acetate.

Molecular Properties

Compound Name2-[(1S,2S,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]acetate
PubChem CID18778152
Molecular FormulaC12H19O3-
Molecular Weight211.28 g/mol
Exact Mass211.13
IUPAC Name2-[(1S,2S,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]acetate
SMILESCC1(C)[C@@H]2CC[C@]1(C)[C@@](O)(CC(=O)[O-])C2
InChIInChI=1S/C12H20O3/c1-10(2)8-4-5-11(10,3)12(15,6-8)7-9(13)14/h8,15H,4-7H2,1-3H3,(H,13,14)/p-1/t8-,11+,12+/m1/s1
InChIKeyHBWSRVTVYLQCPC-ZHAHWJHGSA-M
XLogP0.70
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.28
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2S,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]acetate?
The IUPAC name of 2-[(1S,2S,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]acetate (CID 18778152) is 2-[(1S,2S,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]acetate.
What is the SMILES notation for 2-[(1S,2S,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]acetate?
The canonical SMILES for 2-[(1S,2S,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]acetate is CC1(C)[C@@H]2CC[C@]1(C)[C@@](O)(CC(=O)[O-])C2.
What is the InChIKey of 2-[(1S,2S,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]acetate?
The InChIKey is HBWSRVTVYLQCPC-ZHAHWJHGSA-M. The full InChI is InChI=1S/C12H20O3/c1-10(2)8-4-5-11(10,3)12(15,6-8)7-9(13)14/h8,15H,4-7H2,1-3H3,(H,13,14)/p-1/t8-,11+,12+/m1/s1.
What are the key properties of 2-[(1S,2S,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]acetate?
2-[(1S,2S,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]acetate has a molecular weight of 211.28 g/mol, XLogP of 0.70, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2S,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]acetate is sourced from PubChem (CID 18778152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).