(1S,4S)-3,3-dibenzylbicyclo[2.2.1]heptan-2-one

C21H22O — CID 98516588

IUPAC(1S,4S)-3,3-dibenzylbicyclo[2.2.1]heptan-2-one
SMILESO=C1[C@H]2CC[C@@H](C2)C1(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C21H22O/c22-20-18-11-12-19(13-18)21(20,14-16-7-3-1-4-8-16)15-17-9-5-2-6-10-17/h1-10,18-19H,11-15H2/t18-,19-/m0/s1
InChIKeyVLKHJAWHRIJHMX-OALUTQOASA-N
MW290.41 g/mol
LogP4.46
Rot. Bonds4

About (1S,4S)-3,3-dibenzylbicyclo[2.2.1]heptan-2-one

(1S,4S)-3,3-dibenzylbicyclo[2.2.1]heptan-2-one (PubChem CID 98516588) has the molecular formula C21H22O and a molecular weight of 290.41 g/mol. Its IUPAC name is (1S,4S)-3,3-dibenzylbicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name(1S,4S)-3,3-dibenzylbicyclo[2.2.1]heptan-2-one
PubChem CID98516588
Molecular FormulaC21H22O
Molecular Weight290.41 g/mol
Exact Mass290.17
IUPAC Name(1S,4S)-3,3-dibenzylbicyclo[2.2.1]heptan-2-one
SMILESO=C1[C@H]2CC[C@@H](C2)C1(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C21H22O/c22-20-18-11-12-19(13-18)21(20,14-16-7-3-1-4-8-16)15-17-9-5-2-6-10-17/h1-10,18-19H,11-15H2/t18-,19-/m0/s1
InChIKeyVLKHJAWHRIJHMX-OALUTQOASA-N
XLogP4.46
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(NZ)-N-[(1R,3S,4S)-3-benzyl-3-ethyl-2-bicyclo[2.2.1]heptanylidene]hydroxylamine
CID 164833395
1-benzylcyclopropane-1-carboxylic acid
CID 562561
[(1R,2S,4S)-3-oxo-2-phenyl-2-bicyclo[2.2.1]heptanyl] methanesulfonate
CID 101229532
(1S,2R,4S)-2-benzylbicyclo[2.2.1]heptane-2-carboxylic acid
CID 98220074
methyl (1R,2S,4S)-2-benzamido-3-oxobicyclo[2.2.1]heptane-2-carboxylate
CID 11077030
(3aR,4R,9aR)-4-benzyl-4-(hydroxymethyl)-2,3,3a,9a-tetrahydro-1H-cyclopenta[b]naphthalen-9-one
CID 139040077
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-benzyl-2-bicyclo[2.2.1]heptanyl)methanone
CID 120655774
2-benzyl-2,6-dimethyloxane-3,4-dione
CID 123758723
3-[bis(benzylsulfanyl)methylidene]bicyclo[2.2.1]heptan-2-one
CID 15363477
1-benzyl-4-oxocyclohexane-1-carboxylic acid;ethene
CID 21433580
4-benzyl-4-(hydroxymethyl)cyclohexan-1-one
CID 21433535
4-benzylpiperidine-4-carboxylic acid
CID 18365178

Frequently Asked Questions

What is the IUPAC name of (1S,4S)-3,3-dibenzylbicyclo[2.2.1]heptan-2-one?
The IUPAC name of (1S,4S)-3,3-dibenzylbicyclo[2.2.1]heptan-2-one (CID 98516588) is (1S,4S)-3,3-dibenzylbicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for (1S,4S)-3,3-dibenzylbicyclo[2.2.1]heptan-2-one?
The canonical SMILES for (1S,4S)-3,3-dibenzylbicyclo[2.2.1]heptan-2-one is O=C1[C@H]2CC[C@@H](C2)C1(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of (1S,4S)-3,3-dibenzylbicyclo[2.2.1]heptan-2-one?
The InChIKey is VLKHJAWHRIJHMX-OALUTQOASA-N. The full InChI is InChI=1S/C21H22O/c22-20-18-11-12-19(13-18)21(20,14-16-7-3-1-4-8-16)15-17-9-5-2-6-10-17/h1-10,18-19H,11-15H2/t18-,19-/m0/s1.
What are the key properties of (1S,4S)-3,3-dibenzylbicyclo[2.2.1]heptan-2-one?
(1S,4S)-3,3-dibenzylbicyclo[2.2.1]heptan-2-one has a molecular weight of 290.41 g/mol, XLogP of 4.46, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-3,3-dibenzylbicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 98516588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).