(E)-1-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-4,4-dimethylpent-2-en-1-one

C17H28O2 — CID 45139470

IUPAC(E)-1-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-4,4-dimethylpent-2-en-1-one
SMILESCC(C)(C)/C=C/C(=O)[C@@]1(O)C[C@H]2CC[C@]1(C)C2(C)C
InChIInChI=1S/C17H28O2/c1-14(2,3)9-8-13(18)17(19)11-12-7-10-16(17,6)15(12,4)5/h8-9,12,19H,7,10-11H2,1-6H3/b9-8+/t12-,16-,17+/m1/s1
InChIKeyRBXJDJAAJDNTHP-YLJUUEQCSA-N
MW264.41 g/mol
LogP3.74
Rot. Bonds2

About (E)-1-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-4,4-dimethylpent-2-en-1-one

(E)-1-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-4,4-dimethylpent-2-en-1-one (PubChem CID 45139470) has the molecular formula C17H28O2 and a molecular weight of 264.41 g/mol. Its IUPAC name is (E)-1-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-4,4-dimethylpent-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-4,4-dimethylpent-2-en-1-one
PubChem CID45139470
Molecular FormulaC17H28O2
Molecular Weight264.41 g/mol
Exact Mass264.21
IUPAC Name(E)-1-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-4,4-dimethylpent-2-en-1-one
SMILESCC(C)(C)/C=C/C(=O)[C@@]1(O)C[C@H]2CC[C@]1(C)C2(C)C
InChIInChI=1S/C17H28O2/c1-14(2,3)9-8-13(18)17(19)11-12-7-10-16(17,6)15(12,4)5/h8-9,12,19H,7,10-11H2,1-6H3/b9-8+/t12-,16-,17+/m1/s1
InChIKeyRBXJDJAAJDNTHP-YLJUUEQCSA-N
XLogP3.74
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-1-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-4,4-dimethylpent-2-en-1-one with MolForge

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Related Compounds

(2-hydroxy-1,7,7-trimethylbicyclo[2.2.1]heptane-2-carbonyl) 2-hydroxy-1,7,7-trimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 141422375
1-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]pentan-1-one
CID 25136841
[(1S,6S)-6-tert-butyl-3,4-dimethylcyclohex-3-en-1-yl]-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]methanone
CID 45139263
(1S,2S,4R)-2-ethenyl-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
CID 68839967
[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-[(1R,2R,3S,4S)-3-methyl-2-bicyclo[2.2.2]oct-5-enyl]methanone
CID 101198513
1,7,7-trimethyl-2-tribromosilylbicyclo[2.2.1]heptan-2-ol
CID 141126262
1,2,7,7-tetramethylbicyclo[2.2.1]heptan-2-amine
CID 139833586
(3R,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]pentan-1-one
CID 10973128
(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-1-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]pentan-1-one
CID 10620074
(1R,2R)-2-amino-1,7,7-trimethylbicyclo[2.2.1]heptane-2-carboxylic acid;hydrochloride
CID 164889496
2-(2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)acetaldehyde
CID 74022055
[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-[(1R,2S,3S,4S)-3-phenyl-2-bicyclo[2.2.1]hept-5-enyl]methanone
CID 101198515

Frequently Asked Questions

What is the IUPAC name of (E)-1-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-4,4-dimethylpent-2-en-1-one?
The IUPAC name of (E)-1-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-4,4-dimethylpent-2-en-1-one (CID 45139470) is (E)-1-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-4,4-dimethylpent-2-en-1-one.
What is the SMILES notation for (E)-1-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-4,4-dimethylpent-2-en-1-one?
The canonical SMILES for (E)-1-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-4,4-dimethylpent-2-en-1-one is CC(C)(C)/C=C/C(=O)[C@@]1(O)C[C@H]2CC[C@]1(C)C2(C)C.
What is the InChIKey of (E)-1-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-4,4-dimethylpent-2-en-1-one?
The InChIKey is RBXJDJAAJDNTHP-YLJUUEQCSA-N. The full InChI is InChI=1S/C17H28O2/c1-14(2,3)9-8-13(18)17(19)11-12-7-10-16(17,6)15(12,4)5/h8-9,12,19H,7,10-11H2,1-6H3/b9-8+/t12-,16-,17+/m1/s1.
What are the key properties of (E)-1-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-4,4-dimethylpent-2-en-1-one?
(E)-1-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-4,4-dimethylpent-2-en-1-one has a molecular weight of 264.41 g/mol, XLogP of 3.74, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-4,4-dimethylpent-2-en-1-one is sourced from PubChem (CID 45139470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).