(3aS,7aS)-4-bromo-3a,5,6,7,7a-pentadeuterio-2,2-dimethyl-1,3-benzodioxole

C9H11BrO2 — CID 10489956

IUPAC(3aS,7aS)-4-bromo-3a,5,6,7,7a-pentadeuterio-2,2-dimethyl-1,3-benzodioxole
SMILES[2H]C1=C([2H])[C@]2([2H])OC(C)(C)O[C@]2([2H])C(Br)=C1[2H]
InChIInChI=1S/C9H11BrO2/c1-9(2)11-7-5-3-4-6(10)8(7)12-9/h3-5,7-8H,1-2H3/t7-,8+/m0/s1/i3D,4D,5D,7D,8D
InChIKeyFFDDSLRXEIZBKR-GTTCYVNSSA-N
MW236.12 g/mol
LogP2.36
Rot. Bonds

About (3aS,7aS)-4-bromo-3a,5,6,7,7a-pentadeuterio-2,2-dimethyl-1,3-benzodioxole

(3aS,7aS)-4-bromo-3a,5,6,7,7a-pentadeuterio-2,2-dimethyl-1,3-benzodioxole (PubChem CID 10489956) has the molecular formula C9H11BrO2 and a molecular weight of 236.12 g/mol. Its IUPAC name is (3aS,7aS)-4-bromo-3a,5,6,7,7a-pentadeuterio-2,2-dimethyl-1,3-benzodioxole.

Molecular Properties

Compound Name(3aS,7aS)-4-bromo-3a,5,6,7,7a-pentadeuterio-2,2-dimethyl-1,3-benzodioxole
PubChem CID10489956
Molecular FormulaC9H11BrO2
Molecular Weight236.12 g/mol
Exact Mass235.03
IUPAC Name(3aS,7aS)-4-bromo-3a,5,6,7,7a-pentadeuterio-2,2-dimethyl-1,3-benzodioxole
SMILES[2H]C1=C([2H])[C@]2([2H])OC(C)(C)O[C@]2([2H])C(Br)=C1[2H]
InChIInChI=1S/C9H11BrO2/c1-9(2)11-7-5-3-4-6(10)8(7)12-9/h3-5,7-8H,1-2H3/t7-,8+/m0/s1/i3D,4D,5D,7D,8D
InChIKeyFFDDSLRXEIZBKR-GTTCYVNSSA-N
XLogP2.36
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.12
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3aS,7aS)-4-bromo-3a,5,6,7,7a-pentadeuterio-2,2-dimethyl-1,3-benzodioxole with MolForge

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Related Compounds

7-Bromo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole
CID 10900522
(3As,7aR)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole
CID 10986433
(3aS,7aS)-3a,7a-Dihydro-4-iodo-2,2-dimethyl-1,3-benzodioxole
CID 25111397
3a,7a-dihydro-2,2-dimethyl-1,3-Benzodioxole
CID 11768761
(3aS,7aS)-4-bromo-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole
CID 11806497
(S,E)-4-(3-bromoprop-1-en-1-yl)-2,2-dimethyl-1,3-dioxolane
CID 22831650
(3aS,7aS)-4-fluoro-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole
CID 21582803
4-[(1-Bromo-5-fluorocyclohexa-2,4-dien-1-yl)oxymethyl]-2,2-dimethyl-1,3-dioxolane
CID 154437871
(3aS,7aS)-4-bromospiro[3a,7a-dihydro-1,3-benzodioxole-2,1'-cyclopentane]
CID 11054298
4-[(E)-3-bromoprop-1-enyl]-2,2-dimethyl-1,3-dioxolane
CID 15387282
(1'R,5'S)-2',3'-dibromospiro[1,3-dioxolane-2,4'-8-oxabicyclo[3.2.1]octa-2,6-diene]
CID 15544213
(4S)-4-[(1Z)-3-(bromomethyl)buta-1,3-dienyl]-2,2-dimethyl-1,3-dioxolane
CID 15922948

Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-4-bromo-3a,5,6,7,7a-pentadeuterio-2,2-dimethyl-1,3-benzodioxole?
The IUPAC name of (3aS,7aS)-4-bromo-3a,5,6,7,7a-pentadeuterio-2,2-dimethyl-1,3-benzodioxole (CID 10489956) is (3aS,7aS)-4-bromo-3a,5,6,7,7a-pentadeuterio-2,2-dimethyl-1,3-benzodioxole.
What is the SMILES notation for (3aS,7aS)-4-bromo-3a,5,6,7,7a-pentadeuterio-2,2-dimethyl-1,3-benzodioxole?
The canonical SMILES for (3aS,7aS)-4-bromo-3a,5,6,7,7a-pentadeuterio-2,2-dimethyl-1,3-benzodioxole is [2H]C1=C([2H])[C@]2([2H])OC(C)(C)O[C@]2([2H])C(Br)=C1[2H].
What is the InChIKey of (3aS,7aS)-4-bromo-3a,5,6,7,7a-pentadeuterio-2,2-dimethyl-1,3-benzodioxole?
The InChIKey is FFDDSLRXEIZBKR-GTTCYVNSSA-N. The full InChI is InChI=1S/C9H11BrO2/c1-9(2)11-7-5-3-4-6(10)8(7)12-9/h3-5,7-8H,1-2H3/t7-,8+/m0/s1/i3D,4D,5D,7D,8D.
What are the key properties of (3aS,7aS)-4-bromo-3a,5,6,7,7a-pentadeuterio-2,2-dimethyl-1,3-benzodioxole?
(3aS,7aS)-4-bromo-3a,5,6,7,7a-pentadeuterio-2,2-dimethyl-1,3-benzodioxole has a molecular weight of 236.12 g/mol, XLogP of 2.36, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-4-bromo-3a,5,6,7,7a-pentadeuterio-2,2-dimethyl-1,3-benzodioxole is sourced from PubChem (CID 10489956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).