[(1S,2R,4R)-7,7-dimethyl-1-prop-2-enyl-2-bicyclo[2.2.1]heptanyl] 2-oxo-2-phenylacetate

C20H24O3 — CID 101392434

IUPAC[(1S,2R,4R)-7,7-dimethyl-1-prop-2-enyl-2-bicyclo[2.2.1]heptanyl] 2-oxo-2-phenylacetate
SMILESC=CC[C@]12CC[C@H](C[C@H]1OC(=O)C(=O)c1ccccc1)C2(C)C
InChIInChI=1S/C20H24O3/c1-4-11-20-12-10-15(19(20,2)3)13-16(20)23-18(22)17(21)14-8-6-5-7-9-14/h4-9,15-16H,1,10-13H2,2-3H3/t15-,16-,20+/m1/s1
InChIKeyPXFWPYPFIOVPFA-QINHECLXSA-N
MW312.41 g/mol
LogP4.18
Rot. Bonds5

About [(1S,2R,4R)-7,7-dimethyl-1-prop-2-enyl-2-bicyclo[2.2.1]heptanyl] 2-oxo-2-phenylacetate

[(1S,2R,4R)-7,7-dimethyl-1-prop-2-enyl-2-bicyclo[2.2.1]heptanyl] 2-oxo-2-phenylacetate (PubChem CID 101392434) has the molecular formula C20H24O3 and a molecular weight of 312.41 g/mol. Its IUPAC name is [(1S,2R,4R)-7,7-dimethyl-1-prop-2-enyl-2-bicyclo[2.2.1]heptanyl] 2-oxo-2-phenylacetate.

Molecular Properties

Compound Name[(1S,2R,4R)-7,7-dimethyl-1-prop-2-enyl-2-bicyclo[2.2.1]heptanyl] 2-oxo-2-phenylacetate
PubChem CID101392434
Molecular FormulaC20H24O3
Molecular Weight312.41 g/mol
Exact Mass312.17
IUPAC Name[(1S,2R,4R)-7,7-dimethyl-1-prop-2-enyl-2-bicyclo[2.2.1]heptanyl] 2-oxo-2-phenylacetate
SMILESC=CC[C@]12CC[C@H](C[C@H]1OC(=O)C(=O)c1ccccc1)C2(C)C
InChIInChI=1S/C20H24O3/c1-4-11-20-12-10-15(19(20,2)3)13-16(20)23-18(22)17(21)14-8-6-5-7-9-14/h4-9,15-16H,1,10-13H2,2-3H3/t15-,16-,20+/m1/s1
InChIKeyPXFWPYPFIOVPFA-QINHECLXSA-N
XLogP4.18
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] benzoate
CID 100810555
[(1S,2R,4R)-7,7-dimethyl-1-(methylsulfanylmethyl)-2-bicyclo[2.2.1]heptanyl] 3-phenylprop-2-ynoate
CID 15189893
[1-[hydroxy(diphenyl)methyl]-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] prop-2-enoate
CID 135079921
(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl) 2-oxo-2-phenylacetate
CID 117071026
[(1R,2S,4S)-1-[hydroxy(diphenyl)methyl]-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 2-oxopropanoate
CID 100992403
[(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 5,5-dimethyl-3-oxo-2-(triphenyl-lambda5-phosphanylidene)hexanoate
CID 11262522
[(1R,2R,4R)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 5-phenylpenta-2,3-dienoate
CID 101370178
[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-2-(aminomethyl)-2-methyl-3-phenylpropanoate
CID 11734509
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 3-phenylpropanoate
CID 2832696
[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-hydroxy-2-phenylpropanoate
CID 165367546
[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (Z)-3-phenylprop-2-enoate
CID 98060982
prop-2-enoic acid;[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate
CID 174869515

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,4R)-7,7-dimethyl-1-prop-2-enyl-2-bicyclo[2.2.1]heptanyl] 2-oxo-2-phenylacetate?
The IUPAC name of [(1S,2R,4R)-7,7-dimethyl-1-prop-2-enyl-2-bicyclo[2.2.1]heptanyl] 2-oxo-2-phenylacetate (CID 101392434) is [(1S,2R,4R)-7,7-dimethyl-1-prop-2-enyl-2-bicyclo[2.2.1]heptanyl] 2-oxo-2-phenylacetate.
What is the SMILES notation for [(1S,2R,4R)-7,7-dimethyl-1-prop-2-enyl-2-bicyclo[2.2.1]heptanyl] 2-oxo-2-phenylacetate?
The canonical SMILES for [(1S,2R,4R)-7,7-dimethyl-1-prop-2-enyl-2-bicyclo[2.2.1]heptanyl] 2-oxo-2-phenylacetate is C=CC[C@]12CC[C@H](C[C@H]1OC(=O)C(=O)c1ccccc1)C2(C)C.
What is the InChIKey of [(1S,2R,4R)-7,7-dimethyl-1-prop-2-enyl-2-bicyclo[2.2.1]heptanyl] 2-oxo-2-phenylacetate?
The InChIKey is PXFWPYPFIOVPFA-QINHECLXSA-N. The full InChI is InChI=1S/C20H24O3/c1-4-11-20-12-10-15(19(20,2)3)13-16(20)23-18(22)17(21)14-8-6-5-7-9-14/h4-9,15-16H,1,10-13H2,2-3H3/t15-,16-,20+/m1/s1.
What are the key properties of [(1S,2R,4R)-7,7-dimethyl-1-prop-2-enyl-2-bicyclo[2.2.1]heptanyl] 2-oxo-2-phenylacetate?
[(1S,2R,4R)-7,7-dimethyl-1-prop-2-enyl-2-bicyclo[2.2.1]heptanyl] 2-oxo-2-phenylacetate has a molecular weight of 312.41 g/mol, XLogP of 4.18, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,4R)-7,7-dimethyl-1-prop-2-enyl-2-bicyclo[2.2.1]heptanyl] 2-oxo-2-phenylacetate is sourced from PubChem (CID 101392434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).