[(1S,2R,4S,5R)-5-phenyl-2-bicyclo[2.2.1]heptanyl] acetate

C15H18O2 — CID 12061239

IUPAC[(1S,2R,4S,5R)-5-phenyl-2-bicyclo[2.2.1]heptanyl] acetate
SMILESCC(=O)O[C@@H]1C[C@@H]2C[C@H]1C[C@H]2c1ccccc1
InChIInChI=1S/C15H18O2/c1-10(16)17-15-9-12-7-13(15)8-14(12)11-5-3-2-4-6-11/h2-6,12-15H,7-9H2,1H3/t12-,13-,14-,15+/m0/s1
InChIKeyBJWMFYKYGLLWLN-ZQDZILKHSA-N
MW230.31 g/mol
LogP3.13
Rot. Bonds2

About [(1S,2R,4S,5R)-5-phenyl-2-bicyclo[2.2.1]heptanyl] acetate

[(1S,2R,4S,5R)-5-phenyl-2-bicyclo[2.2.1]heptanyl] acetate (PubChem CID 12061239) has the molecular formula C15H18O2 and a molecular weight of 230.31 g/mol. Its IUPAC name is [(1S,2R,4S,5R)-5-phenyl-2-bicyclo[2.2.1]heptanyl] acetate.

Molecular Properties

Compound Name[(1S,2R,4S,5R)-5-phenyl-2-bicyclo[2.2.1]heptanyl] acetate
PubChem CID12061239
Molecular FormulaC15H18O2
Molecular Weight230.31 g/mol
Exact Mass230.13
IUPAC Name[(1S,2R,4S,5R)-5-phenyl-2-bicyclo[2.2.1]heptanyl] acetate
SMILESCC(=O)O[C@@H]1C[C@@H]2C[C@H]1C[C@H]2c1ccccc1
InChIInChI=1S/C15H18O2/c1-10(16)17-15-9-12-7-13(15)8-14(12)11-5-3-2-4-6-11/h2-6,12-15H,7-9H2,1H3/t12-,13-,14-,15+/m0/s1
InChIKeyBJWMFYKYGLLWLN-ZQDZILKHSA-N
XLogP3.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Isobornyl phenylacetate
CID 3656473
[(1R,3aR,6aR)-5-hexyl-4-phenyl-3a-(1-phenylethenyl)-2,3,6,6a-tetrahydro-1H-pentalen-1-yl] acetate
CID 52936816
[(1S,3aR,6aR)-5-hexyl-4-phenyl-3a-(1-phenylethenyl)-2,3,6,6a-tetrahydro-1H-pentalen-1-yl] acetate
CID 52937450
[(2R,3aS,6aR)-5-hexyl-6-phenyl-6a-(1-phenylethenyl)-2,3,3a,4-tetrahydro-1H-pentalen-2-yl] acetate
CID 52937452
1,7,7-Trimethylbicyclo[2.2.1]hept-2-yl 3-phenylacrylate
CID 583021
Exo-1,7,7-trimethylbicyclo[2.2.1]hept-2-yl cinnamate
CID 5371827
1-Phenyl-2-norbornyl acetate
CID 144470
Cinnamic acid, endo-
CID 5354364
Bornyl cinnamate
CID 6437618
[(2S,3aS,6aR)-5-hexyl-6-phenyl-6a-(1-phenylethenyl)-2,3,3a,4-tetrahydro-1H-pentalen-2-yl] acetate
CID 52936820
Orf 8511
CID 198281
[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (Z)-3-phenylprop-2-enoate
CID 5771524

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,4S,5R)-5-phenyl-2-bicyclo[2.2.1]heptanyl] acetate?
The IUPAC name of [(1S,2R,4S,5R)-5-phenyl-2-bicyclo[2.2.1]heptanyl] acetate (CID 12061239) is [(1S,2R,4S,5R)-5-phenyl-2-bicyclo[2.2.1]heptanyl] acetate.
What is the SMILES notation for [(1S,2R,4S,5R)-5-phenyl-2-bicyclo[2.2.1]heptanyl] acetate?
The canonical SMILES for [(1S,2R,4S,5R)-5-phenyl-2-bicyclo[2.2.1]heptanyl] acetate is CC(=O)O[C@@H]1C[C@@H]2C[C@H]1C[C@H]2c1ccccc1.
What is the InChIKey of [(1S,2R,4S,5R)-5-phenyl-2-bicyclo[2.2.1]heptanyl] acetate?
The InChIKey is BJWMFYKYGLLWLN-ZQDZILKHSA-N. The full InChI is InChI=1S/C15H18O2/c1-10(16)17-15-9-12-7-13(15)8-14(12)11-5-3-2-4-6-11/h2-6,12-15H,7-9H2,1H3/t12-,13-,14-,15+/m0/s1.
What are the key properties of [(1S,2R,4S,5R)-5-phenyl-2-bicyclo[2.2.1]heptanyl] acetate?
[(1S,2R,4S,5R)-5-phenyl-2-bicyclo[2.2.1]heptanyl] acetate has a molecular weight of 230.31 g/mol, XLogP of 3.13, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,4S,5R)-5-phenyl-2-bicyclo[2.2.1]heptanyl] acetate is sourced from PubChem (CID 12061239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).