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

C9H13BrO4 — CID 11254100

IUPAC(3aS,4R,5S,7aS)-7-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=C(Br)[C@H]2O1
InChIInChI=1S/C9H13BrO4/c1-9(2)13-7-4(10)3-5(11)6(12)8(7)14-9/h3,5-8,11-12H,1-2H3/t5-,6+,7+,8-/m0/s1
InChIKeyUGCLVZMHFRQWFL-OSMVPFSASA-N
MW265.10 g/mol
LogP0.52
Rot. Bonds

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

(3aS,4R,5S,7aS)-7-bromo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole-4,5-diol (PubChem CID 11254100) has the molecular formula C9H13BrO4 and a molecular weight of 265.10 g/mol. Its IUPAC name is (3aS,4R,5S,7aS)-7-bromo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole-4,5-diol.

Molecular Properties

Compound Name(3aS,4R,5S,7aS)-7-bromo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole-4,5-diol
PubChem CID11254100
Molecular FormulaC9H13BrO4
Molecular Weight265.10 g/mol
Exact Mass264.00
IUPAC Name(3aS,4R,5S,7aS)-7-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=C(Br)[C@H]2O1
InChIInChI=1S/C9H13BrO4/c1-9(2)13-7-4(10)3-5(11)6(12)8(7)14-9/h3,5-8,11-12H,1-2H3/t5-,6+,7+,8-/m0/s1
InChIKeyUGCLVZMHFRQWFL-OSMVPFSASA-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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Frequently Asked Questions

What is the IUPAC name of (3aS,4R,5S,7aS)-7-bromo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole-4,5-diol?
The IUPAC name of (3aS,4R,5S,7aS)-7-bromo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole-4,5-diol (CID 11254100) is (3aS,4R,5S,7aS)-7-bromo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole-4,5-diol.
What is the SMILES notation for (3aS,4R,5S,7aS)-7-bromo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole-4,5-diol?
The canonical SMILES for (3aS,4R,5S,7aS)-7-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=C(Br)[C@H]2O1.
What is the InChIKey of (3aS,4R,5S,7aS)-7-bromo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole-4,5-diol?
The InChIKey is UGCLVZMHFRQWFL-OSMVPFSASA-N. The full InChI is InChI=1S/C9H13BrO4/c1-9(2)13-7-4(10)3-5(11)6(12)8(7)14-9/h3,5-8,11-12H,1-2H3/t5-,6+,7+,8-/m0/s1.
What are the key properties of (3aS,4R,5S,7aS)-7-bromo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole-4,5-diol?
(3aS,4R,5S,7aS)-7-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,7aS)-7-bromo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole-4,5-diol is sourced from PubChem (CID 11254100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).