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

C27H24O2 — CID 44605938

IUPAC(1S,5R,7S)-1-(2,2-diphenylethenyl)-7-phenyl-3-oxabicyclo[3.2.1]octan-8-one
SMILESO=C1[C@H]2COC[C@]1(C=C(c1ccccc1)c1ccccc1)[C@H](c1ccccc1)C2
InChIInChI=1S/C27H24O2/c28-26-23-16-25(22-14-8-3-9-15-22)27(26,19-29-18-23)17-24(20-10-4-1-5-11-20)21-12-6-2-7-13-21/h1-15,17,23,25H,16,18-19H2/t23-,25+,27-/m1/s1
InChIKeyJROWNZQBBBNXMN-NRRYGQPISA-N
MW380.49 g/mol
LogP5.51
Rot. Bonds4

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

(1S,5R,7S)-1-(2,2-diphenylethenyl)-7-phenyl-3-oxabicyclo[3.2.1]octan-8-one (PubChem CID 44605938) has the molecular formula C27H24O2 and a molecular weight of 380.49 g/mol. Its IUPAC name is (1S,5R,7S)-1-(2,2-diphenylethenyl)-7-phenyl-3-oxabicyclo[3.2.1]octan-8-one.

Molecular Properties

Compound Name(1S,5R,7S)-1-(2,2-diphenylethenyl)-7-phenyl-3-oxabicyclo[3.2.1]octan-8-one
PubChem CID44605938
Molecular FormulaC27H24O2
Molecular Weight380.49 g/mol
Exact Mass380.18
IUPAC Name(1S,5R,7S)-1-(2,2-diphenylethenyl)-7-phenyl-3-oxabicyclo[3.2.1]octan-8-one
SMILESO=C1[C@H]2COC[C@]1(C=C(c1ccccc1)c1ccccc1)[C@H](c1ccccc1)C2
InChIInChI=1S/C27H24O2/c28-26-23-16-25(22-14-8-3-9-15-22)27(26,19-29-18-23)17-24(20-10-4-1-5-11-20)21-12-6-2-7-13-21/h1-15,17,23,25H,16,18-19H2/t23-,25+,27-/m1/s1
InChIKeyJROWNZQBBBNXMN-NRRYGQPISA-N
XLogP5.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.49
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

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Launch Full Analysis

Related Compounds

Pentyl 5-oxo-2,3-diphenylcyclopentane-1-carboxylate
CID 254061
(3aR,6aR)-4,4,6,6-tetrabenzyl-1,3,3a,6a-tetrahydrocyclopenta[c]furan-5-one
CID 480087
(3aR,4S,6S,6aR)-4,6-dibenzyl-4,6-bis(3-phenylpropyl)-1,3,3a,6a-tetrahydrocyclopenta[c]furan-5-one
CID 480096
(3aR,6aR)-4,4,6,6-tetrakis[(E)-cinnamyl]-1,3,3a,6a-tetrahydrocyclopenta[c]furan-5-one
CID 6475707
(3aR,4S,6S,6aR)-4,6-dibenzyl-4,6-bis[(E)-cinnamyl]-1,3,3a,6a-tetrahydrocyclopenta[c]furan-5-one
CID 6475708
Cyclopentanecarboxylic acid, 5-oxo-2,3-diphenyl-, cyclohexyl ester
CID 416266
Ethyl 5-oxo-2,3-diphenylcyclopentanecarboxylate
CID 249527
(1S,5R,7S)-1-(2,2-diphenylethenyl)-7-(4-methylphenyl)-3-oxabicyclo[3.2.1]octan-8-one
CID 44606103
(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
(1R,3S)-1-(2-phenylethyl)-3-prop-2-enyl-2-oxaspiro[5.5]undecan-5-one
CID 101366621
(2R,3R,6S)-3-methyl-3-phenyl-2-(2-phenylethyl)-6-prop-2-enyloxan-4-one
CID 101366622

Frequently Asked Questions

What is the IUPAC name of (1S,5R,7S)-1-(2,2-diphenylethenyl)-7-phenyl-3-oxabicyclo[3.2.1]octan-8-one?
The IUPAC name of (1S,5R,7S)-1-(2,2-diphenylethenyl)-7-phenyl-3-oxabicyclo[3.2.1]octan-8-one (CID 44605938) is (1S,5R,7S)-1-(2,2-diphenylethenyl)-7-phenyl-3-oxabicyclo[3.2.1]octan-8-one.
What is the SMILES notation for (1S,5R,7S)-1-(2,2-diphenylethenyl)-7-phenyl-3-oxabicyclo[3.2.1]octan-8-one?
The canonical SMILES for (1S,5R,7S)-1-(2,2-diphenylethenyl)-7-phenyl-3-oxabicyclo[3.2.1]octan-8-one is O=C1[C@H]2COC[C@]1(C=C(c1ccccc1)c1ccccc1)[C@H](c1ccccc1)C2.
What is the InChIKey of (1S,5R,7S)-1-(2,2-diphenylethenyl)-7-phenyl-3-oxabicyclo[3.2.1]octan-8-one?
The InChIKey is JROWNZQBBBNXMN-NRRYGQPISA-N. The full InChI is InChI=1S/C27H24O2/c28-26-23-16-25(22-14-8-3-9-15-22)27(26,19-29-18-23)17-24(20-10-4-1-5-11-20)21-12-6-2-7-13-21/h1-15,17,23,25H,16,18-19H2/t23-,25+,27-/m1/s1.
What are the key properties of (1S,5R,7S)-1-(2,2-diphenylethenyl)-7-phenyl-3-oxabicyclo[3.2.1]octan-8-one?
(1S,5R,7S)-1-(2,2-diphenylethenyl)-7-phenyl-3-oxabicyclo[3.2.1]octan-8-one has a molecular weight of 380.49 g/mol, XLogP of 5.51, 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-phenyl-3-oxabicyclo[3.2.1]octan-8-one is sourced from PubChem (CID 44605938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).