(1S,5R,7S)-1-(2,2-diphenylethenyl)-7-(4-methylphenyl)-3-oxabicyclo[3.2.1]octan-8-one

C28H26O2 — CID 44606103

IUPAC(1S,5R,7S)-1-(2,2-diphenylethenyl)-7-(4-methylphenyl)-3-oxabicyclo[3.2.1]octan-8-one
SMILESCc1ccc([C@@H]2C[C@@H]3COC[C@@]2(C=C(c2ccccc2)c2ccccc2)C3=O)cc1
InChIInChI=1S/C28H26O2/c1-20-12-14-23(15-13-20)26-16-24-18-30-19-28(26,27(24)29)17-25(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-15,17,24,26H,16,18-19H2,1H3/t24-,26+,28-/m1/s1
InChIKeyPNDGGGUJARTXCC-MAARLIENSA-N
MW394.51 g/mol
LogP5.82
Rot. Bonds4

About (1S,5R,7S)-1-(2,2-diphenylethenyl)-7-(4-methylphenyl)-3-oxabicyclo[3.2.1]octan-8-one

(1S,5R,7S)-1-(2,2-diphenylethenyl)-7-(4-methylphenyl)-3-oxabicyclo[3.2.1]octan-8-one (PubChem CID 44606103) has the molecular formula C28H26O2 and a molecular weight of 394.51 g/mol. Its IUPAC name is (1S,5R,7S)-1-(2,2-diphenylethenyl)-7-(4-methylphenyl)-3-oxabicyclo[3.2.1]octan-8-one.

Molecular Properties

Compound Name(1S,5R,7S)-1-(2,2-diphenylethenyl)-7-(4-methylphenyl)-3-oxabicyclo[3.2.1]octan-8-one
PubChem CID44606103
Molecular FormulaC28H26O2
Molecular Weight394.51 g/mol
Exact Mass394.19
IUPAC Name(1S,5R,7S)-1-(2,2-diphenylethenyl)-7-(4-methylphenyl)-3-oxabicyclo[3.2.1]octan-8-one
SMILESCc1ccc([C@@H]2C[C@@H]3COC[C@@]2(C=C(c2ccccc2)c2ccccc2)C3=O)cc1
InChIInChI=1S/C28H26O2/c1-20-12-14-23(15-13-20)26-16-24-18-30-19-28(26,27(24)29)17-25(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-15,17,24,26H,16,18-19H2,1H3/t24-,26+,28-/m1/s1
InChIKeyPNDGGGUJARTXCC-MAARLIENSA-N
XLogP5.82
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.51
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1S,5R,7S)-1-(2,2-diphenylethenyl)-7-(4-methylphenyl)-3-oxabicyclo[3.2.1]octan-8-one with MolForge

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Related Compounds

Cyclopentanecarboxylic acid, 5-oxo-2,3-diphenyl-, cyclohexyl ester
CID 416266
(1S,5R,7S)-1-(2,2-diphenylethenyl)-7-phenyl-3-oxabicyclo[3.2.1]octan-8-one
CID 44605938
(1S,5R,7S)-1-[2,2-bis(4-chlorophenyl)ethenyl]-7-phenyl-3-oxabicyclo[3.2.1]octan-8-one
CID 44606272
(1R,5R,7R)-1-(2,2-diphenylethenyl)-7-heptyl-3-oxabicyclo[3.2.1]octan-8-one
CID 44606274
(2R,3R,6S)-3-methyl-3-phenyl-2-(2-phenylethyl)-6-prop-2-enyloxan-4-one
CID 101366622
(4S)-8,8-diphenyl-4-(2-phenylethyl)-6,10-dioxaspiro[4.5]decan-2-one
CID 132558693
Methyl 7-methylidene-2-oxo-4,6-diphenylbicyclo[3.2.1]oct-3-ene-1-carboxylate
CID 134842283
(2R,3S,6S)-3-methyl-3-phenyl-2-(2-phenylethyl)-6-prop-2-enyloxan-4-one
CID 135068197
(1S,2S,3R,5R,6R)-2,5-dimethyl-3-phenyl-9-oxatricyclo[4.2.1.12,5]dec-7-en-10-one
CID 139040041
(1R,2R,3S,4S,5S,6S)-2,5-dimethyl-3,4-diphenyl-9-oxatricyclo[4.2.1.12,5]dec-7-en-10-one
CID 139123721
trans-diethyl (3S,4S)-3-methyl-4-[(S)-phenyl-(4-phenylphenyl)methyl]cyclopentane-1,1-dicarboxylate
CID 168306405
(1S,5R,7S)-1-[2,2-bis(4-fluorophenyl)ethenyl]-7-phenyl-3-oxabicyclo[3.2.1]octan-8-one
CID 44604156

Frequently Asked Questions

What is the IUPAC name of (1S,5R,7S)-1-(2,2-diphenylethenyl)-7-(4-methylphenyl)-3-oxabicyclo[3.2.1]octan-8-one?
The IUPAC name of (1S,5R,7S)-1-(2,2-diphenylethenyl)-7-(4-methylphenyl)-3-oxabicyclo[3.2.1]octan-8-one (CID 44606103) is (1S,5R,7S)-1-(2,2-diphenylethenyl)-7-(4-methylphenyl)-3-oxabicyclo[3.2.1]octan-8-one.
What is the SMILES notation for (1S,5R,7S)-1-(2,2-diphenylethenyl)-7-(4-methylphenyl)-3-oxabicyclo[3.2.1]octan-8-one?
The canonical SMILES for (1S,5R,7S)-1-(2,2-diphenylethenyl)-7-(4-methylphenyl)-3-oxabicyclo[3.2.1]octan-8-one is Cc1ccc([C@@H]2C[C@@H]3COC[C@@]2(C=C(c2ccccc2)c2ccccc2)C3=O)cc1.
What is the InChIKey of (1S,5R,7S)-1-(2,2-diphenylethenyl)-7-(4-methylphenyl)-3-oxabicyclo[3.2.1]octan-8-one?
The InChIKey is PNDGGGUJARTXCC-MAARLIENSA-N. The full InChI is InChI=1S/C28H26O2/c1-20-12-14-23(15-13-20)26-16-24-18-30-19-28(26,27(24)29)17-25(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-15,17,24,26H,16,18-19H2,1H3/t24-,26+,28-/m1/s1.
What are the key properties of (1S,5R,7S)-1-(2,2-diphenylethenyl)-7-(4-methylphenyl)-3-oxabicyclo[3.2.1]octan-8-one?
(1S,5R,7S)-1-(2,2-diphenylethenyl)-7-(4-methylphenyl)-3-oxabicyclo[3.2.1]octan-8-one has a molecular weight of 394.51 g/mol, XLogP of 5.82, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,7S)-1-(2,2-diphenylethenyl)-7-(4-methylphenyl)-3-oxabicyclo[3.2.1]octan-8-one is sourced from PubChem (CID 44606103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).