(2R)-1-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-2-methyl-3-phenylpropan-1-one

C20H28O2 — CID 11403835

IUPAC(2R)-1-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-2-methyl-3-phenylpropan-1-one
SMILESC[C@H](Cc1ccccc1)C(=O)[C@@]1(O)C[C@H]2CC[C@]1(C)C2(C)C
InChIInChI=1S/C20H28O2/c1-14(12-15-8-6-5-7-9-15)17(21)20(22)13-16-10-11-19(20,4)18(16,2)3/h5-9,14,16,22H,10-13H2,1-4H3/t14-,16-,19-,20+/m1/s1
InChIKeyVVDHYWZSQRHMKS-FCNFAXOHSA-N
MW300.44 g/mol
LogP4.01
Rot. Bonds4

About (2R)-1-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-2-methyl-3-phenylpropan-1-one

(2R)-1-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-2-methyl-3-phenylpropan-1-one (PubChem CID 11403835) has the molecular formula C20H28O2 and a molecular weight of 300.44 g/mol. Its IUPAC name is (2R)-1-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-2-methyl-3-phenylpropan-1-one.

Molecular Properties

Compound Name(2R)-1-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-2-methyl-3-phenylpropan-1-one
PubChem CID11403835
Molecular FormulaC20H28O2
Molecular Weight300.44 g/mol
Exact Mass300.21
IUPAC Name(2R)-1-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-2-methyl-3-phenylpropan-1-one
SMILESC[C@H](Cc1ccccc1)C(=O)[C@@]1(O)C[C@H]2CC[C@]1(C)C2(C)C
InChIInChI=1S/C20H28O2/c1-14(12-15-8-6-5-7-9-15)17(21)20(22)13-16-10-11-19(20,4)18(16,2)3/h5-9,14,16,22H,10-13H2,1-4H3/t14-,16-,19-,20+/m1/s1
InChIKeyVVDHYWZSQRHMKS-FCNFAXOHSA-N
XLogP4.01
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.44
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (2R)-1-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-2-methyl-3-phenylpropan-1-one with MolForge

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Launch Full Analysis

Related Compounds

(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-11-phenyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 145958365
2-Benzylbicyclo[2.2.1]heptane-2-carboxylic acid
CID 62739717
5,5,6-Trimethyl-2-(2-phenylethynyl)bicyclo[2.2.1]heptan-2-ol
CID 588961
2-Benzyl-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
CID 251172
1,7,7-Trimethyl-2-phenylethynylbicyclo[2.2.1]-heptan-2-ol
CID 92000720
2-[(1R,2S)-2-(4-fluorophenyl)-1-hydroxy-2-tricyclo[3.3.1.03,7]nonanyl]acetic acid
CID 147936492
2-[2-(4-Fluorophenyl)-6-oxo-2-tricyclo[3.3.1.03,7]nonanyl]acetic acid
CID 153656279
2-[(2S,5S)-2-(4-fluorophenyl)-5-methoxy-2-tricyclo[3.3.1.03,7]nonanyl]acetic acid
CID 153669966
[(1S,6S)-6-(4-chlorophenyl)-3,4-dimethylcyclohex-3-en-1-yl]-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]methanone
CID 11246604
(E)-3-(4-chlorophenyl)-1-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]prop-2-en-1-one
CID 11438552
1-[(1S,2R,4S,5R)-2-hydroxy-2-methyl-4,5-diphenylcyclopentyl]ethanone
CID 14929091
3-Hydroxy-3-phenylbicyclo[2.2.1]heptan-2-one
CID 90805532

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-2-methyl-3-phenylpropan-1-one?
The IUPAC name of (2R)-1-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-2-methyl-3-phenylpropan-1-one (CID 11403835) is (2R)-1-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-2-methyl-3-phenylpropan-1-one.
What is the SMILES notation for (2R)-1-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-2-methyl-3-phenylpropan-1-one?
The canonical SMILES for (2R)-1-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-2-methyl-3-phenylpropan-1-one is C[C@H](Cc1ccccc1)C(=O)[C@@]1(O)C[C@H]2CC[C@]1(C)C2(C)C.
What is the InChIKey of (2R)-1-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-2-methyl-3-phenylpropan-1-one?
The InChIKey is VVDHYWZSQRHMKS-FCNFAXOHSA-N. The full InChI is InChI=1S/C20H28O2/c1-14(12-15-8-6-5-7-9-15)17(21)20(22)13-16-10-11-19(20,4)18(16,2)3/h5-9,14,16,22H,10-13H2,1-4H3/t14-,16-,19-,20+/m1/s1.
What are the key properties of (2R)-1-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-2-methyl-3-phenylpropan-1-one?
(2R)-1-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-2-methyl-3-phenylpropan-1-one has a molecular weight of 300.44 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-2-methyl-3-phenylpropan-1-one is sourced from PubChem (CID 11403835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).