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

C29H28O2 — CID 44606107

IUPAC(1S,5R,7S)-1-[2,2-bis(4-methylphenyl)ethenyl]-7-phenyl-3-oxabicyclo[3.2.1]octan-8-one
SMILESCc1ccc(C(=C[C@@]23COC[C@@H](C[C@H]2c2ccccc2)C3=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C29H28O2/c1-20-8-12-22(13-9-20)26(23-14-10-21(2)11-15-23)17-29-19-31-18-25(28(29)30)16-27(29)24-6-4-3-5-7-24/h3-15,17,25,27H,16,18-19H2,1-2H3/t25-,27+,29-/m1/s1
InChIKeyUBMMLOOBLFSVKY-WGHVJBFBSA-N
MW408.54 g/mol
LogP6.12
Rot. Bonds4

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

(1S,5R,7S)-1-[2,2-bis(4-methylphenyl)ethenyl]-7-phenyl-3-oxabicyclo[3.2.1]octan-8-one (PubChem CID 44606107) has the molecular formula C29H28O2 and a molecular weight of 408.54 g/mol. Its IUPAC name is (1S,5R,7S)-1-[2,2-bis(4-methylphenyl)ethenyl]-7-phenyl-3-oxabicyclo[3.2.1]octan-8-one.

Molecular Properties

Compound Name(1S,5R,7S)-1-[2,2-bis(4-methylphenyl)ethenyl]-7-phenyl-3-oxabicyclo[3.2.1]octan-8-one
PubChem CID44606107
Molecular FormulaC29H28O2
Molecular Weight408.54 g/mol
Exact Mass408.21
IUPAC Name(1S,5R,7S)-1-[2,2-bis(4-methylphenyl)ethenyl]-7-phenyl-3-oxabicyclo[3.2.1]octan-8-one
SMILESCc1ccc(C(=C[C@@]23COC[C@@H](C[C@H]2c2ccccc2)C3=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C29H28O2/c1-20-8-12-22(13-9-20)26(23-14-10-21(2)11-15-23)17-29-19-31-18-25(28(29)30)16-27(29)24-6-4-3-5-7-24/h3-15,17,25,27H,16,18-19H2,1-2H3/t25-,27+,29-/m1/s1
InChIKeyUBMMLOOBLFSVKY-WGHVJBFBSA-N
XLogP6.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.54
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,5R,7S)-1-[2,2-bis(4-methylphenyl)ethenyl]-7-phenyl-3-oxabicyclo[3.2.1]octan-8-one?
The IUPAC name of (1S,5R,7S)-1-[2,2-bis(4-methylphenyl)ethenyl]-7-phenyl-3-oxabicyclo[3.2.1]octan-8-one (CID 44606107) is (1S,5R,7S)-1-[2,2-bis(4-methylphenyl)ethenyl]-7-phenyl-3-oxabicyclo[3.2.1]octan-8-one.
What is the SMILES notation for (1S,5R,7S)-1-[2,2-bis(4-methylphenyl)ethenyl]-7-phenyl-3-oxabicyclo[3.2.1]octan-8-one?
The canonical SMILES for (1S,5R,7S)-1-[2,2-bis(4-methylphenyl)ethenyl]-7-phenyl-3-oxabicyclo[3.2.1]octan-8-one is Cc1ccc(C(=C[C@@]23COC[C@@H](C[C@H]2c2ccccc2)C3=O)c2ccc(C)cc2)cc1.
What is the InChIKey of (1S,5R,7S)-1-[2,2-bis(4-methylphenyl)ethenyl]-7-phenyl-3-oxabicyclo[3.2.1]octan-8-one?
The InChIKey is UBMMLOOBLFSVKY-WGHVJBFBSA-N. The full InChI is InChI=1S/C29H28O2/c1-20-8-12-22(13-9-20)26(23-14-10-21(2)11-15-23)17-29-19-31-18-25(28(29)30)16-27(29)24-6-4-3-5-7-24/h3-15,17,25,27H,16,18-19H2,1-2H3/t25-,27+,29-/m1/s1.
What are the key properties of (1S,5R,7S)-1-[2,2-bis(4-methylphenyl)ethenyl]-7-phenyl-3-oxabicyclo[3.2.1]octan-8-one?
(1S,5R,7S)-1-[2,2-bis(4-methylphenyl)ethenyl]-7-phenyl-3-oxabicyclo[3.2.1]octan-8-one has a molecular weight of 408.54 g/mol, XLogP of 6.12, 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-bis(4-methylphenyl)ethenyl]-7-phenyl-3-oxabicyclo[3.2.1]octan-8-one is sourced from PubChem (CID 44606107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).