(1R,4S,7S,8S)-7,8-bis(phenylmethoxy)bicyclo[2.2.2]oct-5-en-2-one

C22H22O3 — CID 71376206

IUPAC(1R,4S,7S,8S)-7,8-bis(phenylmethoxy)bicyclo[2.2.2]oct-5-en-2-one
SMILESO=C1C[C@H]2C=C[C@@H]1[C@H](OCc1ccccc1)[C@H]2OCc1ccccc1
InChIInChI=1S/C22H22O3/c23-20-13-18-11-12-19(20)22(25-15-17-9-5-2-6-10-17)21(18)24-14-16-7-3-1-4-8-16/h1-12,18-19,21-22H,13-15H2/t18-,19+,21+,22+/m1/s1
InChIKeyHKLCIVWWLLYENC-WAGURGNTSA-N
MW334.42 g/mol
LogP3.93
Rot. Bonds6

About (1R,4S,7S,8S)-7,8-bis(phenylmethoxy)bicyclo[2.2.2]oct-5-en-2-one

(1R,4S,7S,8S)-7,8-bis(phenylmethoxy)bicyclo[2.2.2]oct-5-en-2-one (PubChem CID 71376206) has the molecular formula C22H22O3 and a molecular weight of 334.42 g/mol. Its IUPAC name is (1R,4S,7S,8S)-7,8-bis(phenylmethoxy)bicyclo[2.2.2]oct-5-en-2-one.

Molecular Properties

Compound Name(1R,4S,7S,8S)-7,8-bis(phenylmethoxy)bicyclo[2.2.2]oct-5-en-2-one
PubChem CID71376206
Molecular FormulaC22H22O3
Molecular Weight334.42 g/mol
Exact Mass334.16
IUPAC Name(1R,4S,7S,8S)-7,8-bis(phenylmethoxy)bicyclo[2.2.2]oct-5-en-2-one
SMILESO=C1C[C@H]2C=C[C@@H]1[C@H](OCc1ccccc1)[C@H]2OCc1ccccc1
InChIInChI=1S/C22H22O3/c23-20-13-18-11-12-19(20)22(25-15-17-9-5-2-6-10-17)21(18)24-14-16-7-3-1-4-8-16/h1-12,18-19,21-22H,13-15H2/t18-,19+,21+,22+/m1/s1
InChIKeyHKLCIVWWLLYENC-WAGURGNTSA-N
XLogP3.93
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2,3,4,5,6-pentakis(phenylmethoxy)cyclohexyl]oxymethylbenzene
CID 10747453
dimethyl (1R,4S,7R,8R)-7,8-bis(phenylmethoxy)bicyclo[2.2.2]octa-2,5-diene-2,3-dicarboxylate
CID 10862991
(2R,3S,5R,6S)-2,3,4,5,6-pentakis(phenylmethoxy)cyclohexan-1-one
CID 45157418
(1S,4S,5S,6S)-5-bromo-6-phenylmethoxy-7-oxabicyclo[2.2.1]heptan-2-one
CID 14262072
(1S,3R,4R)-3,4,5,6-tetrakis(phenylmethoxy)cyclohexane-1,2-diol
CID 59435860
[(2R,5S)-2,3,4,5,6-pentamethylcyclohexyl]oxymethylbenzene
CID 58078794
(1S,2S,3R,4R,5R,6R)-3,4,5,6-tetrakis(phenylmethoxy)cyclohexane-1,2-diol
CID 102195211
(4-phenylmethoxycyclopent-2-en-1-yl)oxymethylbenzene
CID 14593673
ethane;2-phenylmethoxycyclobutan-1-one
CID 143382516
(3R,3aR,7aR)-1,1-dioxo-3-phenylmethoxy-3,3a,4,7a-tetrahydro-2H-1-benzothiophen-5-one
CID 11011786
(2S,3R,4S,4aS,6R,8aS)-2-methoxy-6-phenyl-3,4-bis(phenylmethoxy)-3,4,4a,6,7,8a-hexahydro-2H-pyrano[3,2-b]pyran-8-one
CID 102307924
(2R,3S,4R,5S)-5-ethyl-4-methyl-2,3-bis(phenylmethoxy)cyclohexan-1-one
CID 90086841

Frequently Asked Questions

What is the IUPAC name of (1R,4S,7S,8S)-7,8-bis(phenylmethoxy)bicyclo[2.2.2]oct-5-en-2-one?
The IUPAC name of (1R,4S,7S,8S)-7,8-bis(phenylmethoxy)bicyclo[2.2.2]oct-5-en-2-one (CID 71376206) is (1R,4S,7S,8S)-7,8-bis(phenylmethoxy)bicyclo[2.2.2]oct-5-en-2-one.
What is the SMILES notation for (1R,4S,7S,8S)-7,8-bis(phenylmethoxy)bicyclo[2.2.2]oct-5-en-2-one?
The canonical SMILES for (1R,4S,7S,8S)-7,8-bis(phenylmethoxy)bicyclo[2.2.2]oct-5-en-2-one is O=C1C[C@H]2C=C[C@@H]1[C@H](OCc1ccccc1)[C@H]2OCc1ccccc1.
What is the InChIKey of (1R,4S,7S,8S)-7,8-bis(phenylmethoxy)bicyclo[2.2.2]oct-5-en-2-one?
The InChIKey is HKLCIVWWLLYENC-WAGURGNTSA-N. The full InChI is InChI=1S/C22H22O3/c23-20-13-18-11-12-19(20)22(25-15-17-9-5-2-6-10-17)21(18)24-14-16-7-3-1-4-8-16/h1-12,18-19,21-22H,13-15H2/t18-,19+,21+,22+/m1/s1.
What are the key properties of (1R,4S,7S,8S)-7,8-bis(phenylmethoxy)bicyclo[2.2.2]oct-5-en-2-one?
(1R,4S,7S,8S)-7,8-bis(phenylmethoxy)bicyclo[2.2.2]oct-5-en-2-one has a molecular weight of 334.42 g/mol, XLogP of 3.93, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,7S,8S)-7,8-bis(phenylmethoxy)bicyclo[2.2.2]oct-5-en-2-one is sourced from PubChem (CID 71376206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).