(3aS,4R,5R,7aS)-5-bromo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol

C9H13BrO3 — CID 46853999

IUPAC(3aS,4R,5R,7aS)-5-bromo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol
SMILESCC1(C)O[C@H]2[C@@H](O)[C@H](Br)C=C[C@@H]2O1
InChIInChI=1S/C9H13BrO3/c1-9(2)12-6-4-3-5(10)7(11)8(6)13-9/h3-8,11H,1-2H3/t5-,6+,7+,8-/m1/s1
InChIKeyFERQGOJEOFDJMU-VGRMVHKJSA-N
MW249.10 g/mol
LogP1.20
Rot. Bonds

About (3aS,4R,5R,7aS)-5-bromo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol

(3aS,4R,5R,7aS)-5-bromo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol (PubChem CID 46853999) has the molecular formula C9H13BrO3 and a molecular weight of 249.10 g/mol. Its IUPAC name is (3aS,4R,5R,7aS)-5-bromo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol.

Molecular Properties

Compound Name(3aS,4R,5R,7aS)-5-bromo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol
PubChem CID46853999
Molecular FormulaC9H13BrO3
Molecular Weight249.10 g/mol
Exact Mass248.00
IUPAC Name(3aS,4R,5R,7aS)-5-bromo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol
SMILESCC1(C)O[C@H]2[C@@H](O)[C@H](Br)C=C[C@@H]2O1
InChIInChI=1S/C9H13BrO3/c1-9(2)12-6-4-3-5(10)7(11)8(6)13-9/h3-8,11H,1-2H3/t5-,6+,7+,8-/m1/s1
InChIKeyFERQGOJEOFDJMU-VGRMVHKJSA-N
XLogP1.20
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.10
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3aS,4R,5R,7aS)-5-bromo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol with MolForge

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

Launch Full Analysis

Related Compounds

7-Bromo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole
CID 10900522
(3aS,4S,5S,7aS)-7-bromo-5-fluoro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol
CID 134933671
(3aS,4R,5S,7aR)-5-methoxy-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol
CID 10608081
(3aS,4R,5R,7aR)-2,2-Dimethyl-3a,4,5,7a-tetrahydro-2H-1,3-benzodioxole-4,5-diol
CID 10679109
(3aS,4R,5S,7aS)-7-bromo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole-4,5-diol
CID 11254100
(3aS,4R,5S,7aS)-7-bromo-5-methoxy-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol
CID 134931823
(3aS,4R,5S,7aR)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole-4,5-diol
CID 10997742
(3aS,4S,5S,7aR)-5-fluoro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol
CID 21626178
(3aS,4R,7aR)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol
CID 11008348
(3aR,4R,5S,7aS)-4-bromo-7-chloro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-ol
CID 10265865
(3aR,4S,7aS)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-ol
CID 10630978
(3aS,7aR)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol
CID 46180360

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,5R,7aS)-5-bromo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol?
The IUPAC name of (3aS,4R,5R,7aS)-5-bromo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol (CID 46853999) is (3aS,4R,5R,7aS)-5-bromo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol.
What is the SMILES notation for (3aS,4R,5R,7aS)-5-bromo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol?
The canonical SMILES for (3aS,4R,5R,7aS)-5-bromo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol is CC1(C)O[C@H]2[C@@H](O)[C@H](Br)C=C[C@@H]2O1.
What is the InChIKey of (3aS,4R,5R,7aS)-5-bromo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol?
The InChIKey is FERQGOJEOFDJMU-VGRMVHKJSA-N. The full InChI is InChI=1S/C9H13BrO3/c1-9(2)12-6-4-3-5(10)7(11)8(6)13-9/h3-8,11H,1-2H3/t5-,6+,7+,8-/m1/s1.
What are the key properties of (3aS,4R,5R,7aS)-5-bromo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol?
(3aS,4R,5R,7aS)-5-bromo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol has a molecular weight of 249.10 g/mol, XLogP of 1.20, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,5R,7aS)-5-bromo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol is sourced from PubChem (CID 46853999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).