[1-[hydroxy(diphenyl)methyl]-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] prop-2-enoate

C25H28O3 — CID 135079921

IUPAC[1-[hydroxy(diphenyl)methyl]-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] prop-2-enoate
SMILESC=CC(=O)OC1CC2CCC1(C(O)(c1ccccc1)c1ccccc1)C2(C)C
InChIInChI=1S/C25H28O3/c1-4-22(26)28-21-17-20-15-16-24(21,23(20,2)3)25(27,18-11-7-5-8-12-18)19-13-9-6-10-14-19/h4-14,20-21,27H,1,15-17H2,2-3H3
InChIKeyDFYYLQYBANQVSK-UHFFFAOYSA-N
MW376.50 g/mol
LogP4.85
Rot. Bonds5

About [1-[hydroxy(diphenyl)methyl]-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] prop-2-enoate

[1-[hydroxy(diphenyl)methyl]-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] prop-2-enoate (PubChem CID 135079921) has the molecular formula C25H28O3 and a molecular weight of 376.50 g/mol. Its IUPAC name is [1-[hydroxy(diphenyl)methyl]-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] prop-2-enoate.

Molecular Properties

Compound Name[1-[hydroxy(diphenyl)methyl]-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] prop-2-enoate
PubChem CID135079921
Molecular FormulaC25H28O3
Molecular Weight376.50 g/mol
Exact Mass376.20
IUPAC Name[1-[hydroxy(diphenyl)methyl]-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] prop-2-enoate
SMILESC=CC(=O)OC1CC2CCC1(C(O)(c1ccccc1)c1ccccc1)C2(C)C
InChIInChI=1S/C25H28O3/c1-4-22(26)28-21-17-20-15-16-24(21,23(20,2)3)25(27,18-11-7-5-8-12-18)19-13-9-6-10-14-19/h4-14,20-21,27H,1,15-17H2,2-3H3
InChIKeyDFYYLQYBANQVSK-UHFFFAOYSA-N
XLogP4.85
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(1R,2S,4S)-1-[hydroxy(diphenyl)methyl]-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 2-oxopropanoate
CID 100992403
[(1S,2R,4R)-1-[hydroxy(diphenyl)methyl]-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-3,3-dimethyloxirane-2-carboxylate
CID 102073106
[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] prop-2-enoate
CID 904858
[(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
[(1S,2R,4R)-7,7-dimethyl-1-prop-2-enyl-2-bicyclo[2.2.1]heptanyl] 2-oxo-2-phenylacetate
CID 101392434
[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] benzoate
CID 100810555
(Z)-4-oxo-4-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]but-2-enoic acid
CID 94860445
1,3-bis(4-benzoyl-3-hydroxyphenoxy)propan-2-yl prop-2-enoate;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) prop-2-enoate
CID 69007718
2-methylprop-2-enoic acid;1,7,7-trimethylbicyclo[2.2.1]heptane;[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate;[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] prop-2-enoate
CID 174941966
[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] prop-2-enoate
CID 10950453
2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]benzoic acid
CID 3664892

Frequently Asked Questions

What is the IUPAC name of [1-[hydroxy(diphenyl)methyl]-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] prop-2-enoate?
The IUPAC name of [1-[hydroxy(diphenyl)methyl]-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] prop-2-enoate (CID 135079921) is [1-[hydroxy(diphenyl)methyl]-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] prop-2-enoate.
What is the SMILES notation for [1-[hydroxy(diphenyl)methyl]-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] prop-2-enoate?
The canonical SMILES for [1-[hydroxy(diphenyl)methyl]-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] prop-2-enoate is C=CC(=O)OC1CC2CCC1(C(O)(c1ccccc1)c1ccccc1)C2(C)C.
What is the InChIKey of [1-[hydroxy(diphenyl)methyl]-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] prop-2-enoate?
The InChIKey is DFYYLQYBANQVSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28O3/c1-4-22(26)28-21-17-20-15-16-24(21,23(20,2)3)25(27,18-11-7-5-8-12-18)19-13-9-6-10-14-19/h4-14,20-21,27H,1,15-17H2,2-3H3.
What are the key properties of [1-[hydroxy(diphenyl)methyl]-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] prop-2-enoate?
[1-[hydroxy(diphenyl)methyl]-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] prop-2-enoate has a molecular weight of 376.50 g/mol, XLogP of 4.85, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[hydroxy(diphenyl)methyl]-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] prop-2-enoate is sourced from PubChem (CID 135079921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).