(1S,2S,6S,7R)-4-[(1S,2R)-2-phenylcyclohexyl]oxytricyclo[5.2.1.02,6]deca-4,8-dien-3-one

C22H24O2 — CID 11001746

IUPAC(1S,2S,6S,7R)-4-[(1S,2R)-2-phenylcyclohexyl]oxytricyclo[5.2.1.02,6]deca-4,8-dien-3-one
SMILESO=C1C(O[C@H]2CCCC[C@@H]2c2ccccc2)=C[C@H]2[C@@H]1[C@@H]1C=C[C@H]2C1
InChIInChI=1S/C22H24O2/c23-22-20(13-18-15-10-11-16(12-15)21(18)22)24-19-9-5-4-8-17(19)14-6-2-1-3-7-14/h1-3,6-7,10-11,13,15-19,21H,4-5,8-9,12H2/t15-,16+,17+,18+,19-,21-/m0/s1
InChIKeyHRMNHZLMLGLFKB-DLHQSYQFSA-N
MW320.43 g/mol
LogP4.63
Rot. Bonds3

About (1S,2S,6S,7R)-4-[(1S,2R)-2-phenylcyclohexyl]oxytricyclo[5.2.1.02,6]deca-4,8-dien-3-one

(1S,2S,6S,7R)-4-[(1S,2R)-2-phenylcyclohexyl]oxytricyclo[5.2.1.02,6]deca-4,8-dien-3-one (PubChem CID 11001746) has the molecular formula C22H24O2 and a molecular weight of 320.43 g/mol. Its IUPAC name is (1S,2S,6S,7R)-4-[(1S,2R)-2-phenylcyclohexyl]oxytricyclo[5.2.1.02,6]deca-4,8-dien-3-one.

Molecular Properties

Compound Name(1S,2S,6S,7R)-4-[(1S,2R)-2-phenylcyclohexyl]oxytricyclo[5.2.1.02,6]deca-4,8-dien-3-one
PubChem CID11001746
Molecular FormulaC22H24O2
Molecular Weight320.43 g/mol
Exact Mass320.18
IUPAC Name(1S,2S,6S,7R)-4-[(1S,2R)-2-phenylcyclohexyl]oxytricyclo[5.2.1.02,6]deca-4,8-dien-3-one
SMILESO=C1C(O[C@H]2CCCC[C@@H]2c2ccccc2)=C[C@H]2[C@@H]1[C@@H]1C=C[C@H]2C1
InChIInChI=1S/C22H24O2/c23-22-20(13-18-15-10-11-16(12-15)21(18)22)24-19-9-5-4-8-17(19)14-6-2-1-3-7-14/h1-3,6-7,10-11,13,15-19,21H,4-5,8-9,12H2/t15-,16+,17+,18+,19-,21-/m0/s1
InChIKeyHRMNHZLMLGLFKB-DLHQSYQFSA-N
XLogP4.63
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(1R,2R)-2-phenylcyclohexyl] [(1S,2R)-2-phenylcyclohexyl] [(1S,2S)-2-phenylcyclohexyl] borate
CID 125124690
(1S,2S,6R,7R)-5-[(E,6S)-6-[tert-butyl(dimethyl)silyl]oxyhept-1-enyl]-4-[(1S,2R)-2-phenylcyclohexyl]oxytricyclo[5.2.1.02,6]deca-4,8-dien-3-one
CID 10792687
[(1R,2S)-2-phenylcyclohexyl] carbonochloridate
CID 15691294
(2-phenylcyclohexyl) formate
CID 87286934
[(1S)-2-phenylcyclohexyl] acetate
CID 130428408
4-iodotricyclo[5.2.1.02,6]deca-4,8-dien-3-one
CID 166475454
[(1R,2S)-2-phenylcyclohexyl]oxyphosphinite
CID 102484366
[(1R,2S)-2-phenylcyclohexyl] N-[[(1R,2S)-2-phenylcyclohexyl]oxycarbonylamino]carbamate
CID 134883244
(1R,2R,4S,5S)-2,4-diphenylbicyclo[3.2.1]oct-6-en-3-one
CID 10978676
4-[2-(5-oxo-4-tricyclo[5.2.1.02,6]deca-3,8-dienyl)ethyl]tricyclo[5.2.1.02,6]deca-4,8-dien-3-one
CID 144879679
(2-phenylcyclohexyl) 2-oxoacetate
CID 13498606
3-O-tert-butyl 2-O-[(1R,2S)-2-phenylcyclohexyl] (1R,2S,3R,4S)-bicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate
CID 11825750

Frequently Asked Questions

What is the IUPAC name of (1S,2S,6S,7R)-4-[(1S,2R)-2-phenylcyclohexyl]oxytricyclo[5.2.1.02,6]deca-4,8-dien-3-one?
The IUPAC name of (1S,2S,6S,7R)-4-[(1S,2R)-2-phenylcyclohexyl]oxytricyclo[5.2.1.02,6]deca-4,8-dien-3-one (CID 11001746) is (1S,2S,6S,7R)-4-[(1S,2R)-2-phenylcyclohexyl]oxytricyclo[5.2.1.02,6]deca-4,8-dien-3-one.
What is the SMILES notation for (1S,2S,6S,7R)-4-[(1S,2R)-2-phenylcyclohexyl]oxytricyclo[5.2.1.02,6]deca-4,8-dien-3-one?
The canonical SMILES for (1S,2S,6S,7R)-4-[(1S,2R)-2-phenylcyclohexyl]oxytricyclo[5.2.1.02,6]deca-4,8-dien-3-one is O=C1C(O[C@H]2CCCC[C@@H]2c2ccccc2)=C[C@H]2[C@@H]1[C@@H]1C=C[C@H]2C1.
What is the InChIKey of (1S,2S,6S,7R)-4-[(1S,2R)-2-phenylcyclohexyl]oxytricyclo[5.2.1.02,6]deca-4,8-dien-3-one?
The InChIKey is HRMNHZLMLGLFKB-DLHQSYQFSA-N. The full InChI is InChI=1S/C22H24O2/c23-22-20(13-18-15-10-11-16(12-15)21(18)22)24-19-9-5-4-8-17(19)14-6-2-1-3-7-14/h1-3,6-7,10-11,13,15-19,21H,4-5,8-9,12H2/t15-,16+,17+,18+,19-,21-/m0/s1.
What are the key properties of (1S,2S,6S,7R)-4-[(1S,2R)-2-phenylcyclohexyl]oxytricyclo[5.2.1.02,6]deca-4,8-dien-3-one?
(1S,2S,6S,7R)-4-[(1S,2R)-2-phenylcyclohexyl]oxytricyclo[5.2.1.02,6]deca-4,8-dien-3-one has a molecular weight of 320.43 g/mol, XLogP of 4.63, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6S,7R)-4-[(1S,2R)-2-phenylcyclohexyl]oxytricyclo[5.2.1.02,6]deca-4,8-dien-3-one is sourced from PubChem (CID 11001746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).