(3aR,7aS)-6-bromo-2,2-dimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one

C9H11BrO3 — CID 10263980

IUPAC(3aR,7aS)-6-bromo-2,2-dimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one
SMILESCC1(C)O[C@H]2C=C(Br)C(=O)C[C@H]2O1
InChIInChI=1S/C9H11BrO3/c1-9(2)12-7-3-5(10)6(11)4-8(7)13-9/h3,7-8H,4H2,1-2H3/t7-,8+/m0/s1
InChIKeyGMFPUAKVPGTSLG-JGVFFNPUSA-N
MW247.09 g/mol
LogP1.76
Rot. Bonds

About (3aR,7aS)-6-bromo-2,2-dimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one

(3aR,7aS)-6-bromo-2,2-dimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one (PubChem CID 10263980) has the molecular formula C9H11BrO3 and a molecular weight of 247.09 g/mol. Its IUPAC name is (3aR,7aS)-6-bromo-2,2-dimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one.

Molecular Properties

Compound Name(3aR,7aS)-6-bromo-2,2-dimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one
PubChem CID10263980
Molecular FormulaC9H11BrO3
Molecular Weight247.09 g/mol
Exact Mass245.99
IUPAC Name(3aR,7aS)-6-bromo-2,2-dimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one
SMILESCC1(C)O[C@H]2C=C(Br)C(=O)C[C@H]2O1
InChIInChI=1S/C9H11BrO3/c1-9(2)12-7-3-5(10)6(11)4-8(7)13-9/h3,7-8H,4H2,1-2H3/t7-,8+/m0/s1
InChIKeyGMFPUAKVPGTSLG-JGVFFNPUSA-N
XLogP1.76
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.09
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

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Related Compounds

(3aR,7aS)-2,2-Dimethyl-3a,4-dihydrobenzo[d][1,3]dioxol-5(7aH)-one
CID 12403840
(3aR,4S,7aS)-4-bromo-7-chloro-2,2-dimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one
CID 134875056
1,3-Benzodioxol-5(4H)-one, 3a,7a-dihydro-2,2-dimethyl-, cis-
CID 10329700
(3aR,7aS)-6-iodo-2,2-dimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one
CID 11392234
(3aR)-2,2-dimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one
CID 59002622
(2S,3S,4aS,5S,8aR)-5-bromo-2,3-dimethoxy-2,3-dimethyl-5,8a-dihydro-4aH-1,4-benzodioxin-6-one
CID 11255683
(2S,3S,4aR,8aR)-6-bromo-2,3-dimethoxy-2,3-dimethyl-8,8a-dihydro-4aH-1,4-benzodioxin-7-one
CID 12119778
6-bromo-2,2-dimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one
CID 133629051

Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-6-bromo-2,2-dimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one?
The IUPAC name of (3aR,7aS)-6-bromo-2,2-dimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one (CID 10263980) is (3aR,7aS)-6-bromo-2,2-dimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one.
What is the SMILES notation for (3aR,7aS)-6-bromo-2,2-dimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one?
The canonical SMILES for (3aR,7aS)-6-bromo-2,2-dimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one is CC1(C)O[C@H]2C=C(Br)C(=O)C[C@H]2O1.
What is the InChIKey of (3aR,7aS)-6-bromo-2,2-dimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one?
The InChIKey is GMFPUAKVPGTSLG-JGVFFNPUSA-N. The full InChI is InChI=1S/C9H11BrO3/c1-9(2)12-7-3-5(10)6(11)4-8(7)13-9/h3,7-8H,4H2,1-2H3/t7-,8+/m0/s1.
What are the key properties of (3aR,7aS)-6-bromo-2,2-dimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one?
(3aR,7aS)-6-bromo-2,2-dimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one has a molecular weight of 247.09 g/mol, XLogP of 1.76, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-6-bromo-2,2-dimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one is sourced from PubChem (CID 10263980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).