(3aS,4R,5S,7aR)-6-bromo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole-4,5-diol

C9H13BrO4 — CID 121233014

IUPAC(3aS,4R,5S,7aR)-6-bromo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole-4,5-diol
SMILESCC1(C)O[C@H]2[C@H](O)[C@H](O)C(Br)=C[C@H]2O1
InChIInChI=1S/C9H13BrO4/c1-9(2)13-5-3-4(10)6(11)7(12)8(5)14-9/h3,5-8,11-12H,1-2H3/t5-,6-,7-,8-/m1/s1
InChIKeyJUGRVLZKKJWSQD-WCTZXXKLSA-N
MW265.10 g/mol
LogP0.52
Rot. Bonds

About (3aS,4R,5S,7aR)-6-bromo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole-4,5-diol

(3aS,4R,5S,7aR)-6-bromo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole-4,5-diol (PubChem CID 121233014) has the molecular formula C9H13BrO4 and a molecular weight of 265.10 g/mol. Its IUPAC name is (3aS,4R,5S,7aR)-6-bromo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole-4,5-diol.

Molecular Properties

Compound Name(3aS,4R,5S,7aR)-6-bromo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole-4,5-diol
PubChem CID121233014
Molecular FormulaC9H13BrO4
Molecular Weight265.10 g/mol
Exact Mass264.00
IUPAC Name(3aS,4R,5S,7aR)-6-bromo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole-4,5-diol
SMILESCC1(C)O[C@H]2[C@H](O)[C@H](O)C(Br)=C[C@H]2O1
InChIInChI=1S/C9H13BrO4/c1-9(2)13-5-3-4(10)6(11)7(12)8(5)14-9/h3,5-8,11-12H,1-2H3/t5-,6-,7-,8-/m1/s1
InChIKeyJUGRVLZKKJWSQD-WCTZXXKLSA-N
XLogP0.52
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.10
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

7-Bromo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole
CID 10900522
(3aS,5aR,6aR,6bS)-4-Bromo-3a,5a,6a,6b-tetrahydro-2,2-dimethyloxireno[e]-1,3-benzodioxole
CID 11118368
(3aS,4S,7S,7aS)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-4,7-diol
CID 14185483
(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,5R,7aR)-2,2,7-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole-4,5-diol
CID 11063444
(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-iodo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole-4,5-diol
CID 11301404
(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,4R,5S,7aR)-2,2,7-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole-4,5-diol
CID 134845908

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,5S,7aR)-6-bromo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole-4,5-diol?
The IUPAC name of (3aS,4R,5S,7aR)-6-bromo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole-4,5-diol (CID 121233014) is (3aS,4R,5S,7aR)-6-bromo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole-4,5-diol.
What is the SMILES notation for (3aS,4R,5S,7aR)-6-bromo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole-4,5-diol?
The canonical SMILES for (3aS,4R,5S,7aR)-6-bromo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole-4,5-diol is CC1(C)O[C@H]2[C@H](O)[C@H](O)C(Br)=C[C@H]2O1.
What is the InChIKey of (3aS,4R,5S,7aR)-6-bromo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole-4,5-diol?
The InChIKey is JUGRVLZKKJWSQD-WCTZXXKLSA-N. The full InChI is InChI=1S/C9H13BrO4/c1-9(2)13-5-3-4(10)6(11)7(12)8(5)14-9/h3,5-8,11-12H,1-2H3/t5-,6-,7-,8-/m1/s1.
What are the key properties of (3aS,4R,5S,7aR)-6-bromo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole-4,5-diol?
(3aS,4R,5S,7aR)-6-bromo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole-4,5-diol has a molecular weight of 265.10 g/mol, XLogP of 0.52, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,5S,7aR)-6-bromo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole-4,5-diol is sourced from PubChem (CID 121233014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).