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

C17H22O2 — CID 100810555

IUPAC[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] benzoate
SMILESCC1(C)[C@@H]2CC[C@]1(C)[C@@H](OC(=O)c1ccccc1)C2
InChIInChI=1S/C17H22O2/c1-16(2)13-9-10-17(16,3)14(11-13)19-15(18)12-7-5-4-6-8-12/h4-8,13-14H,9-11H2,1-3H3/t13-,14+,17-/m1/s1
InChIKeyFLOISDYCXINJOB-JKIFEVAISA-N
MW258.36 g/mol
LogP4.06
Rot. Bonds2

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

[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] benzoate (PubChem CID 100810555) has the molecular formula C17H22O2 and a molecular weight of 258.36 g/mol. Its IUPAC name is [(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] benzoate.

Molecular Properties

Compound Name[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] benzoate
PubChem CID100810555
Molecular FormulaC17H22O2
Molecular Weight258.36 g/mol
Exact Mass258.16
IUPAC Name[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] benzoate
SMILESCC1(C)[C@@H]2CC[C@]1(C)[C@@H](OC(=O)c1ccccc1)C2
InChIInChI=1S/C17H22O2/c1-16(2)13-9-10-17(16,3)14(11-13)19-15(18)12-7-5-4-6-8-12/h4-8,13-14H,9-11H2,1-3H3/t13-,14+,17-/m1/s1
InChIKeyFLOISDYCXINJOB-JKIFEVAISA-N
XLogP4.06
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze [(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] benzoate with MolForge

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Related Compounds

2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]benzoic acid
CID 3664892
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) pyridine-3-carboxylate
CID 13140543
[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 4-acetyloxybenzoate
CID 162999671
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-(fluoromethyl)benzoate
CID 140866808
[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 4-[hydroxy(oxido)amino]benzoate
CID 163144860
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 6-oxopyran-3-carboxylate
CID 112722759
[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3,5-dinitrobenzoate
CID 22215287
[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-phenylpropanoate
CID 102316654
[(1R,2R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 4-hydroxy-3-methoxybenzoate
CID 16760109
[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] hydrogen carbonate
CID 137480256
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-[(carbamoylamino)methyl]benzoate
CID 75524889
[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (Z)-3-phenylprop-2-enoate
CID 98060982

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] benzoate?
The IUPAC name of [(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] benzoate (CID 100810555) is [(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] benzoate.
What is the SMILES notation for [(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] benzoate?
The canonical SMILES for [(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] benzoate is CC1(C)[C@@H]2CC[C@]1(C)[C@@H](OC(=O)c1ccccc1)C2.
What is the InChIKey of [(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] benzoate?
The InChIKey is FLOISDYCXINJOB-JKIFEVAISA-N. The full InChI is InChI=1S/C17H22O2/c1-16(2)13-9-10-17(16,3)14(11-13)19-15(18)12-7-5-4-6-8-12/h4-8,13-14H,9-11H2,1-3H3/t13-,14+,17-/m1/s1.
What are the key properties of [(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] benzoate?
[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] benzoate has a molecular weight of 258.36 g/mol, XLogP of 4.06, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] benzoate is sourced from PubChem (CID 100810555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).