(1S,4R,5R,8S)-4,8-dimethyl-4-[2-(4-phenylphenyl)ethenyl]-2,3-dioxabicyclo[3.3.1]nonan-7-one

C23H24O3 — CID 173361678

IUPAC(1S,4R,5R,8S)-4,8-dimethyl-4-[2-(4-phenylphenyl)ethenyl]-2,3-dioxabicyclo[3.3.1]nonan-7-one
SMILESC[C@@H]1C(=O)C[C@H]2C[C@@H]1OO[C@@]2(C)C=Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C23H24O3/c1-16-21(24)14-20-15-22(16)25-26-23(20,2)13-12-17-8-10-19(11-9-17)18-6-4-3-5-7-18/h3-13,16,20,22H,14-15H2,1-2H3/t16-,20+,22+,23+/m1/s1
InChIKeyMHIFBDVNUNUESU-AAEGSUEWSA-N
MW348.44 g/mol
LogP5.07
Rot. Bonds3

About (1S,4R,5R,8S)-4,8-dimethyl-4-[2-(4-phenylphenyl)ethenyl]-2,3-dioxabicyclo[3.3.1]nonan-7-one

(1S,4R,5R,8S)-4,8-dimethyl-4-[2-(4-phenylphenyl)ethenyl]-2,3-dioxabicyclo[3.3.1]nonan-7-one (PubChem CID 173361678) has the molecular formula C23H24O3 and a molecular weight of 348.44 g/mol. Its IUPAC name is (1S,4R,5R,8S)-4,8-dimethyl-4-[2-(4-phenylphenyl)ethenyl]-2,3-dioxabicyclo[3.3.1]nonan-7-one.

Molecular Properties

Compound Name(1S,4R,5R,8S)-4,8-dimethyl-4-[2-(4-phenylphenyl)ethenyl]-2,3-dioxabicyclo[3.3.1]nonan-7-one
PubChem CID173361678
Molecular FormulaC23H24O3
Molecular Weight348.44 g/mol
Exact Mass348.17
IUPAC Name(1S,4R,5R,8S)-4,8-dimethyl-4-[2-(4-phenylphenyl)ethenyl]-2,3-dioxabicyclo[3.3.1]nonan-7-one
SMILESC[C@@H]1C(=O)C[C@H]2C[C@@H]1OO[C@@]2(C)C=Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C23H24O3/c1-16-21(24)14-20-15-22(16)25-26-23(20,2)13-12-17-8-10-19(11-9-17)18-6-4-3-5-7-18/h3-13,16,20,22H,14-15H2,1-2H3/t16-,20+,22+,23+/m1/s1
InChIKeyMHIFBDVNUNUESU-AAEGSUEWSA-N
XLogP5.07
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.44
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,4R,5R,8S)-4,8-dimethyl-4-[2-(4-phenylphenyl)ethenyl]-2,3-dioxabicyclo[3.3.1]nonan-7-one?
The IUPAC name of (1S,4R,5R,8S)-4,8-dimethyl-4-[2-(4-phenylphenyl)ethenyl]-2,3-dioxabicyclo[3.3.1]nonan-7-one (CID 173361678) is (1S,4R,5R,8S)-4,8-dimethyl-4-[2-(4-phenylphenyl)ethenyl]-2,3-dioxabicyclo[3.3.1]nonan-7-one.
What is the SMILES notation for (1S,4R,5R,8S)-4,8-dimethyl-4-[2-(4-phenylphenyl)ethenyl]-2,3-dioxabicyclo[3.3.1]nonan-7-one?
The canonical SMILES for (1S,4R,5R,8S)-4,8-dimethyl-4-[2-(4-phenylphenyl)ethenyl]-2,3-dioxabicyclo[3.3.1]nonan-7-one is C[C@@H]1C(=O)C[C@H]2C[C@@H]1OO[C@@]2(C)C=Cc1ccc(-c2ccccc2)cc1.
What is the InChIKey of (1S,4R,5R,8S)-4,8-dimethyl-4-[2-(4-phenylphenyl)ethenyl]-2,3-dioxabicyclo[3.3.1]nonan-7-one?
The InChIKey is MHIFBDVNUNUESU-AAEGSUEWSA-N. The full InChI is InChI=1S/C23H24O3/c1-16-21(24)14-20-15-22(16)25-26-23(20,2)13-12-17-8-10-19(11-9-17)18-6-4-3-5-7-18/h3-13,16,20,22H,14-15H2,1-2H3/t16-,20+,22+,23+/m1/s1.
What are the key properties of (1S,4R,5R,8S)-4,8-dimethyl-4-[2-(4-phenylphenyl)ethenyl]-2,3-dioxabicyclo[3.3.1]nonan-7-one?
(1S,4R,5R,8S)-4,8-dimethyl-4-[2-(4-phenylphenyl)ethenyl]-2,3-dioxabicyclo[3.3.1]nonan-7-one has a molecular weight of 348.44 g/mol, XLogP of 5.07, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,5R,8S)-4,8-dimethyl-4-[2-(4-phenylphenyl)ethenyl]-2,3-dioxabicyclo[3.3.1]nonan-7-one is sourced from PubChem (CID 173361678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).