7-oxabicyclo[4.1.0]hepta-1,3,5-triene;[3,5,5-trimethyl-4-[3-methyl-5-(2-phosphanylphenyl)penta-1,3-dienyl]-2-oxocyclohex-3-en-1-yl] acetate;hydrobromide

C29H34BrO4P — CID 173446304

IUPAC7-oxabicyclo[4.1.0]hepta-1,3,5-triene;[3,5,5-trimethyl-4-[3-methyl-5-(2-phosphanylphenyl)penta-1,3-dienyl]-2-oxocyclohex-3-en-1-yl] acetate;hydrobromide
SMILESBr.CC(=O)OC1CC(C)(C)C(C=CC(C)=CCc2ccccc2P)=C(C)C1=O.c1ccc2c(c1)O2
InChIInChI=1S/C23H29O3P.C6H4O.BrH/c1-15(10-12-18-8-6-7-9-21(18)27)11-13-19-16(2)22(25)20(26-17(3)24)14-23(19,4)5;1-2-4-6-5(3-1)7-6;/h6-11,13,20H,12,14,27H2,1-5H3;1-4H;1H
InChIKeyMDCZSRZSQZMZMI-UHFFFAOYSA-N
MW557.47 g/mol
LogP6.85
Rot. Bonds5

About 7-oxabicyclo[4.1.0]hepta-1,3,5-triene;[3,5,5-trimethyl-4-[3-methyl-5-(2-phosphanylphenyl)penta-1,3-dienyl]-2-oxocyclohex-3-en-1-yl] acetate;hydrobromide

7-oxabicyclo[4.1.0]hepta-1,3,5-triene;[3,5,5-trimethyl-4-[3-methyl-5-(2-phosphanylphenyl)penta-1,3-dienyl]-2-oxocyclohex-3-en-1-yl] acetate;hydrobromide (PubChem CID 173446304) has the molecular formula C29H34BrO4P and a molecular weight of 557.47 g/mol. Its IUPAC name is 7-oxabicyclo[4.1.0]hepta-1,3,5-triene;[3,5,5-trimethyl-4-[3-methyl-5-(2-phosphanylphenyl)penta-1,3-dienyl]-2-oxocyclohex-3-en-1-yl] acetate;hydrobromide.

Molecular Properties

Compound Name7-oxabicyclo[4.1.0]hepta-1,3,5-triene;[3,5,5-trimethyl-4-[3-methyl-5-(2-phosphanylphenyl)penta-1,3-dienyl]-2-oxocyclohex-3-en-1-yl] acetate;hydrobromide
PubChem CID173446304
Molecular FormulaC29H34BrO4P
Molecular Weight557.47 g/mol
Exact Mass556.14
IUPAC Name7-oxabicyclo[4.1.0]hepta-1,3,5-triene;[3,5,5-trimethyl-4-[3-methyl-5-(2-phosphanylphenyl)penta-1,3-dienyl]-2-oxocyclohex-3-en-1-yl] acetate;hydrobromide
SMILESBr.CC(=O)OC1CC(C)(C)C(C=CC(C)=CCc2ccccc2P)=C(C)C1=O.c1ccc2c(c1)O2
InChIInChI=1S/C23H29O3P.C6H4O.BrH/c1-15(10-12-18-8-6-7-9-21(18)27)11-13-19-16(2)22(25)20(26-17(3)24)14-23(19,4)5;1-2-4-6-5(3-1)7-6;/h6-11,13,20H,12,14,27H2,1-5H3;1-4H;1H
InChIKeyMDCZSRZSQZMZMI-UHFFFAOYSA-N
XLogP6.85
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.47
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 7-oxabicyclo[4.1.0]hepta-1,3,5-triene;[3,5,5-trimethyl-4-[3-methyl-5-(2-phosphanylphenyl)penta-1,3-dienyl]-2-oxocyclohex-3-en-1-yl] acetate;hydrobromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-oxabicyclo[4.1.0]hepta-1,3,5-triene;[3,5,5-trimethyl-4-[3-methyl-5-(2-phosphanylphenyl)penta-1,3-dienyl]-2-oxocyclohex-3-en-1-yl] acetate;hydrobromide?
The IUPAC name of 7-oxabicyclo[4.1.0]hepta-1,3,5-triene;[3,5,5-trimethyl-4-[3-methyl-5-(2-phosphanylphenyl)penta-1,3-dienyl]-2-oxocyclohex-3-en-1-yl] acetate;hydrobromide (CID 173446304) is 7-oxabicyclo[4.1.0]hepta-1,3,5-triene;[3,5,5-trimethyl-4-[3-methyl-5-(2-phosphanylphenyl)penta-1,3-dienyl]-2-oxocyclohex-3-en-1-yl] acetate;hydrobromide.
What is the SMILES notation for 7-oxabicyclo[4.1.0]hepta-1,3,5-triene;[3,5,5-trimethyl-4-[3-methyl-5-(2-phosphanylphenyl)penta-1,3-dienyl]-2-oxocyclohex-3-en-1-yl] acetate;hydrobromide?
The canonical SMILES for 7-oxabicyclo[4.1.0]hepta-1,3,5-triene;[3,5,5-trimethyl-4-[3-methyl-5-(2-phosphanylphenyl)penta-1,3-dienyl]-2-oxocyclohex-3-en-1-yl] acetate;hydrobromide is Br.CC(=O)OC1CC(C)(C)C(C=CC(C)=CCc2ccccc2P)=C(C)C1=O.c1ccc2c(c1)O2.
What is the InChIKey of 7-oxabicyclo[4.1.0]hepta-1,3,5-triene;[3,5,5-trimethyl-4-[3-methyl-5-(2-phosphanylphenyl)penta-1,3-dienyl]-2-oxocyclohex-3-en-1-yl] acetate;hydrobromide?
The InChIKey is MDCZSRZSQZMZMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29O3P.C6H4O.BrH/c1-15(10-12-18-8-6-7-9-21(18)27)11-13-19-16(2)22(25)20(26-17(3)24)14-23(19,4)5;1-2-4-6-5(3-1)7-6;/h6-11,13,20H,12,14,27H2,1-5H3;1-4H;1H.
What are the key properties of 7-oxabicyclo[4.1.0]hepta-1,3,5-triene;[3,5,5-trimethyl-4-[3-methyl-5-(2-phosphanylphenyl)penta-1,3-dienyl]-2-oxocyclohex-3-en-1-yl] acetate;hydrobromide?
7-oxabicyclo[4.1.0]hepta-1,3,5-triene;[3,5,5-trimethyl-4-[3-methyl-5-(2-phosphanylphenyl)penta-1,3-dienyl]-2-oxocyclohex-3-en-1-yl] acetate;hydrobromide has a molecular weight of 557.47 g/mol, XLogP of 6.85, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-oxabicyclo[4.1.0]hepta-1,3,5-triene;[3,5,5-trimethyl-4-[3-methyl-5-(2-phosphanylphenyl)penta-1,3-dienyl]-2-oxocyclohex-3-en-1-yl] acetate;hydrobromide is sourced from PubChem (CID 173446304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).