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

C19H26O3 — CID 165367546

IUPAC[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-hydroxy-2-phenylpropanoate
SMILESCC1(C)[C@@H]2CC[C@@]1(C)[C@@H](OC(=O)[C@@](C)(O)c1ccccc1)C2
InChIInChI=1S/C19H26O3/c1-17(2)14-10-11-18(17,3)15(12-14)22-16(20)19(4,21)13-8-6-5-7-9-13/h5-9,14-15,21H,10-12H2,1-4H3/t14-,15+,18+,19+/m1/s1
InChIKeyZPXMLDPOPSHGPH-PDWMJMLSSA-N
MW302.41 g/mol
LogP3.65
Rot. Bonds3

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

[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-hydroxy-2-phenylpropanoate (PubChem CID 165367546) has the molecular formula C19H26O3 and a molecular weight of 302.41 g/mol. Its IUPAC name is [(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-hydroxy-2-phenylpropanoate.

Molecular Properties

Compound Name[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-hydroxy-2-phenylpropanoate
PubChem CID165367546
Molecular FormulaC19H26O3
Molecular Weight302.41 g/mol
Exact Mass302.19
IUPAC Name[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-hydroxy-2-phenylpropanoate
SMILESCC1(C)[C@@H]2CC[C@@]1(C)[C@@H](OC(=O)[C@@](C)(O)c1ccccc1)C2
InChIInChI=1S/C19H26O3/c1-17(2)14-10-11-18(17,3)15(12-14)22-16(20)19(4,21)13-8-6-5-7-9-13/h5-9,14-15,21H,10-12H2,1-4H3/t14-,15+,18+,19+/m1/s1
InChIKeyZPXMLDPOPSHGPH-PDWMJMLSSA-N
XLogP3.65
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.41
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-hydroxy-2-phenylpropanoate?
The IUPAC name of [(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-hydroxy-2-phenylpropanoate (CID 165367546) is [(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-hydroxy-2-phenylpropanoate.
What is the SMILES notation for [(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-hydroxy-2-phenylpropanoate?
The canonical SMILES for [(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-hydroxy-2-phenylpropanoate is CC1(C)[C@@H]2CC[C@@]1(C)[C@@H](OC(=O)[C@@](C)(O)c1ccccc1)C2.
What is the InChIKey of [(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-hydroxy-2-phenylpropanoate?
The InChIKey is ZPXMLDPOPSHGPH-PDWMJMLSSA-N. The full InChI is InChI=1S/C19H26O3/c1-17(2)14-10-11-18(17,3)15(12-14)22-16(20)19(4,21)13-8-6-5-7-9-13/h5-9,14-15,21H,10-12H2,1-4H3/t14-,15+,18+,19+/m1/s1.
What are the key properties of [(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-hydroxy-2-phenylpropanoate?
[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-hydroxy-2-phenylpropanoate has a molecular weight of 302.41 g/mol, XLogP of 3.65, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-hydroxy-2-phenylpropanoate is sourced from PubChem (CID 165367546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).