(3aS,5aS,7aR,7bS)-4-bromo-2,2-dimethyl-6,6-diphenyl-3a,5a,7a,7b-tetrahydrocyclobuta[g][1,3]benzodioxol-7-one

C23H21BrO3 — CID 11743132

IUPAC(3aS,5aS,7aR,7bS)-4-bromo-2,2-dimethyl-6,6-diphenyl-3a,5a,7a,7b-tetrahydrocyclobuta[g][1,3]benzodioxol-7-one
SMILESCC1(C)O[C@H]2[C@@H]3C(=O)C(c4ccccc4)(c4ccccc4)[C@@H]3C=C(Br)[C@H]2O1
InChIInChI=1S/C23H21BrO3/c1-22(2)26-19-17(24)13-16-18(20(19)27-22)21(25)23(16,14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-13,16,18-20H,1-2H3/t16-,18-,19-,20+/m1/s1
InChIKeyYBSZJSXUFXQCLR-AFYVEPGGSA-N
MW425.32 g/mol
LogP4.60
Rot. Bonds2

About (3aS,5aS,7aR,7bS)-4-bromo-2,2-dimethyl-6,6-diphenyl-3a,5a,7a,7b-tetrahydrocyclobuta[g][1,3]benzodioxol-7-one

(3aS,5aS,7aR,7bS)-4-bromo-2,2-dimethyl-6,6-diphenyl-3a,5a,7a,7b-tetrahydrocyclobuta[g][1,3]benzodioxol-7-one (PubChem CID 11743132) has the molecular formula C23H21BrO3 and a molecular weight of 425.32 g/mol. Its IUPAC name is (3aS,5aS,7aR,7bS)-4-bromo-2,2-dimethyl-6,6-diphenyl-3a,5a,7a,7b-tetrahydrocyclobuta[g][1,3]benzodioxol-7-one.

Molecular Properties

Compound Name(3aS,5aS,7aR,7bS)-4-bromo-2,2-dimethyl-6,6-diphenyl-3a,5a,7a,7b-tetrahydrocyclobuta[g][1,3]benzodioxol-7-one
PubChem CID11743132
Molecular FormulaC23H21BrO3
Molecular Weight425.32 g/mol
Exact Mass424.07
IUPAC Name(3aS,5aS,7aR,7bS)-4-bromo-2,2-dimethyl-6,6-diphenyl-3a,5a,7a,7b-tetrahydrocyclobuta[g][1,3]benzodioxol-7-one
SMILESCC1(C)O[C@H]2[C@@H]3C(=O)C(c4ccccc4)(c4ccccc4)[C@@H]3C=C(Br)[C@H]2O1
InChIInChI=1S/C23H21BrO3/c1-22(2)26-19-17(24)13-16-18(20(19)27-22)21(25)23(16,14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-13,16,18-20H,1-2H3/t16-,18-,19-,20+/m1/s1
InChIKeyYBSZJSXUFXQCLR-AFYVEPGGSA-N
XLogP4.60
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.32
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3aS,5aS,7aR,7bS)-4-bromo-2,2-dimethyl-6,6-diphenyl-3a,5a,7a,7b-tetrahydrocyclobuta[g][1,3]benzodioxol-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,5aS,7aR,7bS)-4-bromo-2,2-dimethyl-6,6-diphenyl-3a,5a,7a,7b-tetrahydrocyclobuta[g][1,3]benzodioxol-7-one?
The IUPAC name of (3aS,5aS,7aR,7bS)-4-bromo-2,2-dimethyl-6,6-diphenyl-3a,5a,7a,7b-tetrahydrocyclobuta[g][1,3]benzodioxol-7-one (CID 11743132) is (3aS,5aS,7aR,7bS)-4-bromo-2,2-dimethyl-6,6-diphenyl-3a,5a,7a,7b-tetrahydrocyclobuta[g][1,3]benzodioxol-7-one.
What is the SMILES notation for (3aS,5aS,7aR,7bS)-4-bromo-2,2-dimethyl-6,6-diphenyl-3a,5a,7a,7b-tetrahydrocyclobuta[g][1,3]benzodioxol-7-one?
The canonical SMILES for (3aS,5aS,7aR,7bS)-4-bromo-2,2-dimethyl-6,6-diphenyl-3a,5a,7a,7b-tetrahydrocyclobuta[g][1,3]benzodioxol-7-one is CC1(C)O[C@H]2[C@@H]3C(=O)C(c4ccccc4)(c4ccccc4)[C@@H]3C=C(Br)[C@H]2O1.
What is the InChIKey of (3aS,5aS,7aR,7bS)-4-bromo-2,2-dimethyl-6,6-diphenyl-3a,5a,7a,7b-tetrahydrocyclobuta[g][1,3]benzodioxol-7-one?
The InChIKey is YBSZJSXUFXQCLR-AFYVEPGGSA-N. The full InChI is InChI=1S/C23H21BrO3/c1-22(2)26-19-17(24)13-16-18(20(19)27-22)21(25)23(16,14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-13,16,18-20H,1-2H3/t16-,18-,19-,20+/m1/s1.
What are the key properties of (3aS,5aS,7aR,7bS)-4-bromo-2,2-dimethyl-6,6-diphenyl-3a,5a,7a,7b-tetrahydrocyclobuta[g][1,3]benzodioxol-7-one?
(3aS,5aS,7aR,7bS)-4-bromo-2,2-dimethyl-6,6-diphenyl-3a,5a,7a,7b-tetrahydrocyclobuta[g][1,3]benzodioxol-7-one has a molecular weight of 425.32 g/mol, XLogP of 4.60, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5aS,7aR,7bS)-4-bromo-2,2-dimethyl-6,6-diphenyl-3a,5a,7a,7b-tetrahydrocyclobuta[g][1,3]benzodioxol-7-one is sourced from PubChem (CID 11743132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).