(3aR,4R,6aS)-4-(bromomethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole

C9H15BrO2 — CID 11241810

IUPAC(3aR,4R,6aS)-4-(bromomethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole
SMILESCC1(C)O[C@@H]2[C@H](CBr)CC[C@@H]2O1
InChIInChI=1S/C9H15BrO2/c1-9(2)11-7-4-3-6(5-10)8(7)12-9/h6-8H,3-5H2,1-2H3/t6-,7-,8+/m0/s1
InChIKeyHNWNOYRPDVIQPG-BIIVOSGPSA-N
MW235.12 g/mol
LogP2.31
Rot. Bonds1

About (3aR,4R,6aS)-4-(bromomethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole

(3aR,4R,6aS)-4-(bromomethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole (PubChem CID 11241810) has the molecular formula C9H15BrO2 and a molecular weight of 235.12 g/mol. Its IUPAC name is (3aR,4R,6aS)-4-(bromomethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole.

Molecular Properties

Compound Name(3aR,4R,6aS)-4-(bromomethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole
PubChem CID11241810
Molecular FormulaC9H15BrO2
Molecular Weight235.12 g/mol
Exact Mass234.03
IUPAC Name(3aR,4R,6aS)-4-(bromomethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole
SMILESCC1(C)O[C@@H]2[C@H](CBr)CC[C@@H]2O1
InChIInChI=1S/C9H15BrO2/c1-9(2)11-7-4-3-6(5-10)8(7)12-9/h6-8H,3-5H2,1-2H3/t6-,7-,8+/m0/s1
InChIKeyHNWNOYRPDVIQPG-BIIVOSGPSA-N
XLogP2.31
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.12
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(3aS,4R,5S,7aR)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4,5-diol
CID 102460863
(3aS,4S,6aR)-2,2-dimethyl-4-(trityloxymethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole
CID 11292903
(1S,2S,6S,7S,9S)-7-ethyl-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecane
CID 59269552
(3aR,9aR)-6-(bromomethyl)-2,2-dimethyl-4,6,7,8,9,9a-hexahydro-3aH-[1,3]dioxolo[4,5-c]oxocine
CID 10989574
(3aS,4R,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol
CID 7577064
1-[(3aR,4S)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-2-aminoethanol
CID 130231003
(3aS,4R,7aR)-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran
CID 171557152
[(6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methanol;ethane;ethanol;methane
CID 143329175
(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 134854494
2,2-dimethyl-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,3]dioxole
CID 101128418
(3aS,4S,5R,7aR)-2,2-dimethylspiro[4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5,2'-oxirane]-4-ol
CID 11333120
(3aR,4S,6R,6aS)-6-(2-bromoethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol
CID 11777609

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,6aS)-4-(bromomethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole?
The IUPAC name of (3aR,4R,6aS)-4-(bromomethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole (CID 11241810) is (3aR,4R,6aS)-4-(bromomethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole.
What is the SMILES notation for (3aR,4R,6aS)-4-(bromomethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole?
The canonical SMILES for (3aR,4R,6aS)-4-(bromomethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole is CC1(C)O[C@@H]2[C@H](CBr)CC[C@@H]2O1.
What is the InChIKey of (3aR,4R,6aS)-4-(bromomethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole?
The InChIKey is HNWNOYRPDVIQPG-BIIVOSGPSA-N. The full InChI is InChI=1S/C9H15BrO2/c1-9(2)11-7-4-3-6(5-10)8(7)12-9/h6-8H,3-5H2,1-2H3/t6-,7-,8+/m0/s1.
What are the key properties of (3aR,4R,6aS)-4-(bromomethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole?
(3aR,4R,6aS)-4-(bromomethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole has a molecular weight of 235.12 g/mol, XLogP of 2.31, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,6aS)-4-(bromomethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole is sourced from PubChem (CID 11241810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).