(3aS,7aS)-7-bromo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole

C9H13BrO2 — CID 10900522

IUPAC(3aS,7aS)-7-bromo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole
SMILESCC1(C)O[C@H]2CCC=C(Br)[C@H]2O1
InChIInChI=1S/C9H13BrO2/c1-9(2)11-7-5-3-4-6(10)8(7)12-9/h4,7-8H,3,5H2,1-2H3/t7-,8+/m0/s1
InChIKeyBNLUNMGTGCQECR-JGVFFNPUSA-N
MW233.10 g/mol
LogP2.58
Rot. Bonds

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

(3aS,7aS)-7-bromo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole (PubChem CID 10900522) has the molecular formula C9H13BrO2 and a molecular weight of 233.10 g/mol. Its IUPAC name is (3aS,7aS)-7-bromo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole.

Molecular Properties

Compound Name(3aS,7aS)-7-bromo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole
PubChem CID10900522
Molecular FormulaC9H13BrO2
Molecular Weight233.10 g/mol
Exact Mass232.01
IUPAC Name(3aS,7aS)-7-bromo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole
SMILESCC1(C)O[C@H]2CCC=C(Br)[C@H]2O1
InChIInChI=1S/C9H13BrO2/c1-9(2)11-7-5-3-4-6(10)8(7)12-9/h4,7-8H,3,5H2,1-2H3/t7-,8+/m0/s1
InChIKeyBNLUNMGTGCQECR-JGVFFNPUSA-N
XLogP2.58
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.10
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-7-bromo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole?
The IUPAC name of (3aS,7aS)-7-bromo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole (CID 10900522) is (3aS,7aS)-7-bromo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole.
What is the SMILES notation for (3aS,7aS)-7-bromo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole?
The canonical SMILES for (3aS,7aS)-7-bromo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole is CC1(C)O[C@H]2CCC=C(Br)[C@H]2O1.
What is the InChIKey of (3aS,7aS)-7-bromo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole?
The InChIKey is BNLUNMGTGCQECR-JGVFFNPUSA-N. The full InChI is InChI=1S/C9H13BrO2/c1-9(2)11-7-5-3-4-6(10)8(7)12-9/h4,7-8H,3,5H2,1-2H3/t7-,8+/m0/s1.
What are the key properties of (3aS,7aS)-7-bromo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole?
(3aS,7aS)-7-bromo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole has a molecular weight of 233.10 g/mol, XLogP of 2.58, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-7-bromo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole is sourced from PubChem (CID 10900522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).