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

C9H14BrNO3 — CID 24741252

IUPAC(3aS,4S,5R,7aS)-5-amino-7-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](N)C=C(Br)[C@H]2O1
InChIInChI=1S/C9H14BrNO3/c1-9(2)13-7-4(10)3-5(11)6(12)8(7)14-9/h3,5-8,12H,11H2,1-2H3/t5-,6+,7-,8+/m1/s1
InChIKeyZYXDYFDMGMVRBO-CWKFCGSDSA-N
MW264.12 g/mol
LogP0.49
Rot. Bonds

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

(3aS,4S,5R,7aS)-5-amino-7-bromo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol (PubChem CID 24741252) has the molecular formula C9H14BrNO3 and a molecular weight of 264.12 g/mol. Its IUPAC name is (3aS,4S,5R,7aS)-5-amino-7-bromo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol.

Molecular Properties

Compound Name(3aS,4S,5R,7aS)-5-amino-7-bromo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol
PubChem CID24741252
Molecular FormulaC9H14BrNO3
Molecular Weight264.12 g/mol
Exact Mass263.02
IUPAC Name(3aS,4S,5R,7aS)-5-amino-7-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](N)C=C(Br)[C@H]2O1
InChIInChI=1S/C9H14BrNO3/c1-9(2)13-7-4(10)3-5(11)6(12)8(7)14-9/h3,5-8,12H,11H2,1-2H3/t5-,6+,7-,8+/m1/s1
InChIKeyZYXDYFDMGMVRBO-CWKFCGSDSA-N
XLogP0.49
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.12
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3aS,4S,5R,7aS)-5-amino-7-bromo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol?
The IUPAC name of (3aS,4S,5R,7aS)-5-amino-7-bromo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol (CID 24741252) is (3aS,4S,5R,7aS)-5-amino-7-bromo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol.
What is the SMILES notation for (3aS,4S,5R,7aS)-5-amino-7-bromo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol?
The canonical SMILES for (3aS,4S,5R,7aS)-5-amino-7-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](N)C=C(Br)[C@H]2O1.
What is the InChIKey of (3aS,4S,5R,7aS)-5-amino-7-bromo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol?
The InChIKey is ZYXDYFDMGMVRBO-CWKFCGSDSA-N. The full InChI is InChI=1S/C9H14BrNO3/c1-9(2)13-7-4(10)3-5(11)6(12)8(7)14-9/h3,5-8,12H,11H2,1-2H3/t5-,6+,7-,8+/m1/s1.
What are the key properties of (3aS,4S,5R,7aS)-5-amino-7-bromo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol?
(3aS,4S,5R,7aS)-5-amino-7-bromo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol has a molecular weight of 264.12 g/mol, XLogP of 0.49, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,5R,7aS)-5-amino-7-bromo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol is sourced from PubChem (CID 24741252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).