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

C28H34O2 — CID 44606274

IUPAC(1R,5R,7R)-1-(2,2-diphenylethenyl)-7-heptyl-3-oxabicyclo[3.2.1]octan-8-one
SMILESCCCCCCC[C@@H]1C[C@@H]2COC[C@@]1(C=C(c1ccccc1)c1ccccc1)C2=O
InChIInChI=1S/C28H34O2/c1-2-3-4-5-12-17-25-18-24-20-30-21-28(25,27(24)29)19-26(22-13-8-6-9-14-22)23-15-10-7-11-16-23/h6-11,13-16,19,24-25H,2-5,12,17-18,20-21H2,1H3/t24-,25-,28-/m1/s1
InChIKeyHHZMKWPEUPBAHB-INNMJMHTSA-N
MW402.58 g/mol
LogP6.70
Rot. Bonds9

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

(1R,5R,7R)-1-(2,2-diphenylethenyl)-7-heptyl-3-oxabicyclo[3.2.1]octan-8-one (PubChem CID 44606274) has the molecular formula C28H34O2 and a molecular weight of 402.58 g/mol. Its IUPAC name is (1R,5R,7R)-1-(2,2-diphenylethenyl)-7-heptyl-3-oxabicyclo[3.2.1]octan-8-one.

Molecular Properties

Compound Name(1R,5R,7R)-1-(2,2-diphenylethenyl)-7-heptyl-3-oxabicyclo[3.2.1]octan-8-one
PubChem CID44606274
Molecular FormulaC28H34O2
Molecular Weight402.58 g/mol
Exact Mass402.26
IUPAC Name(1R,5R,7R)-1-(2,2-diphenylethenyl)-7-heptyl-3-oxabicyclo[3.2.1]octan-8-one
SMILESCCCCCCC[C@@H]1C[C@@H]2COC[C@@]1(C=C(c1ccccc1)c1ccccc1)C2=O
InChIInChI=1S/C28H34O2/c1-2-3-4-5-12-17-25-18-24-20-30-21-28(25,27(24)29)19-26(22-13-8-6-9-14-22)23-15-10-7-11-16-23/h6-11,13-16,19,24-25H,2-5,12,17-18,20-21H2,1H3/t24-,25-,28-/m1/s1
InChIKeyHHZMKWPEUPBAHB-INNMJMHTSA-N
XLogP6.70
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.58
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

Ethyl 2-benzhydryl-2-methyl-3-oxobutanoate
CID 44604267
ethyl 1-[(E)-1,3-diphenylprop-2-enyl]-2-oxocyclopentane-1-carboxylate
CID 101861225
3-Ethoxy-2,2-diphenylcyclobutan-1-one
CID 12221392
ethyl (1R,5S,6Z)-6-benzylidene-4-ethyl-1,3-dimethyl-2-oxo-5-phenylcyclohex-3-ene-1-carboxylate
CID 102394821
ethyl (1R,5S,6Z)-6-benzylidene-4-butyl-1,3-dimethyl-2-oxo-5-phenylcyclohex-3-ene-1-carboxylate
CID 102394822
2-[4-(2-Fluorophenyl)-2,6,6-trimethylcyclohexa-2,4-dien-1-yl]-4-(oxan-4-ylmethyl)cyclopentane-1,3-dione
CID 68334656
[(1S,3R)-3-[3-[(3S,4S)-3-ethyloxan-4-yl]propyl]-1-propan-2-ylcyclopentyl]-[(1R,5S)-3-[3-(trifluoromethyl)phenyl]-6-bicyclo[3.2.1]octanyl]methanone
CID 148841371
Pentyl 5-oxo-2,3-diphenylcyclopentane-1-carboxylate
CID 254061
Cyclopentanecarboxylic acid, 5-oxo-2,3-diphenyl-, cyclohexyl ester
CID 416266
Methyl 5-oxo-2,3-diphenylcyclopentanecarboxylate
CID 254068
Ethyl 5-oxo-2,3-diphenylcyclopentanecarboxylate
CID 249527
3-Ethoxy-4-methyl-2,2-diphenylcyclobutan-1-one
CID 12221393

Frequently Asked Questions

What is the IUPAC name of (1R,5R,7R)-1-(2,2-diphenylethenyl)-7-heptyl-3-oxabicyclo[3.2.1]octan-8-one?
The IUPAC name of (1R,5R,7R)-1-(2,2-diphenylethenyl)-7-heptyl-3-oxabicyclo[3.2.1]octan-8-one (CID 44606274) is (1R,5R,7R)-1-(2,2-diphenylethenyl)-7-heptyl-3-oxabicyclo[3.2.1]octan-8-one.
What is the SMILES notation for (1R,5R,7R)-1-(2,2-diphenylethenyl)-7-heptyl-3-oxabicyclo[3.2.1]octan-8-one?
The canonical SMILES for (1R,5R,7R)-1-(2,2-diphenylethenyl)-7-heptyl-3-oxabicyclo[3.2.1]octan-8-one is CCCCCCC[C@@H]1C[C@@H]2COC[C@@]1(C=C(c1ccccc1)c1ccccc1)C2=O.
What is the InChIKey of (1R,5R,7R)-1-(2,2-diphenylethenyl)-7-heptyl-3-oxabicyclo[3.2.1]octan-8-one?
The InChIKey is HHZMKWPEUPBAHB-INNMJMHTSA-N. The full InChI is InChI=1S/C28H34O2/c1-2-3-4-5-12-17-25-18-24-20-30-21-28(25,27(24)29)19-26(22-13-8-6-9-14-22)23-15-10-7-11-16-23/h6-11,13-16,19,24-25H,2-5,12,17-18,20-21H2,1H3/t24-,25-,28-/m1/s1.
What are the key properties of (1R,5R,7R)-1-(2,2-diphenylethenyl)-7-heptyl-3-oxabicyclo[3.2.1]octan-8-one?
(1R,5R,7R)-1-(2,2-diphenylethenyl)-7-heptyl-3-oxabicyclo[3.2.1]octan-8-one has a molecular weight of 402.58 g/mol, XLogP of 6.70, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R,7R)-1-(2,2-diphenylethenyl)-7-heptyl-3-oxabicyclo[3.2.1]octan-8-one is sourced from PubChem (CID 44606274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).