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

C9H13BrO3 — CID 10682044

IUPAC(3aR,4R,5S,7aR)-4-bromo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-ol
SMILESCC1(C)O[C@H]2[C@H](Br)[C@@H](O)C=C[C@H]2O1
InChIInChI=1S/C9H13BrO3/c1-9(2)12-6-4-3-5(11)7(10)8(6)13-9/h3-8,11H,1-2H3/t5-,6+,7+,8+/m0/s1
InChIKeyBBDMQAQITWQOIN-LXGUWJNJSA-N
MW249.10 g/mol
LogP1.20
Rot. Bonds

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

(3aR,4R,5S,7aR)-4-bromo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-ol (PubChem CID 10682044) has the molecular formula C9H13BrO3 and a molecular weight of 249.10 g/mol. Its IUPAC name is (3aR,4R,5S,7aR)-4-bromo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-ol.

Molecular Properties

Compound Name(3aR,4R,5S,7aR)-4-bromo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-ol
PubChem CID10682044
Molecular FormulaC9H13BrO3
Molecular Weight249.10 g/mol
Exact Mass248.00
IUPAC Name(3aR,4R,5S,7aR)-4-bromo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-ol
SMILESCC1(C)O[C@H]2[C@H](Br)[C@@H](O)C=C[C@H]2O1
InChIInChI=1S/C9H13BrO3/c1-9(2)12-6-4-3-5(11)7(10)8(6)13-9/h3-8,11H,1-2H3/t5-,6+,7+,8+/m0/s1
InChIKeyBBDMQAQITWQOIN-LXGUWJNJSA-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'}

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Frequently Asked Questions

What is the IUPAC name of (3aR,4R,5S,7aR)-4-bromo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-ol?
The IUPAC name of (3aR,4R,5S,7aR)-4-bromo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-ol (CID 10682044) is (3aR,4R,5S,7aR)-4-bromo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-ol.
What is the SMILES notation for (3aR,4R,5S,7aR)-4-bromo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-ol?
The canonical SMILES for (3aR,4R,5S,7aR)-4-bromo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-ol is CC1(C)O[C@H]2[C@H](Br)[C@@H](O)C=C[C@H]2O1.
What is the InChIKey of (3aR,4R,5S,7aR)-4-bromo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-ol?
The InChIKey is BBDMQAQITWQOIN-LXGUWJNJSA-N. The full InChI is InChI=1S/C9H13BrO3/c1-9(2)12-6-4-3-5(11)7(10)8(6)13-9/h3-8,11H,1-2H3/t5-,6+,7+,8+/m0/s1.
What are the key properties of (3aR,4R,5S,7aR)-4-bromo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-ol?
(3aR,4R,5S,7aR)-4-bromo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-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 (3aR,4R,5S,7aR)-4-bromo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-ol is sourced from PubChem (CID 10682044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).