(3aR,9aR)-6-(bromomethyl)-2,2-dimethyl-4,6,7,8,9,9a-hexahydro-3aH-[1,3]dioxolo[4,5-c]oxocine

C11H19BrO3 — CID 10989574

IUPAC(3aR,9aR)-6-(bromomethyl)-2,2-dimethyl-4,6,7,8,9,9a-hexahydro-3aH-[1,3]dioxolo[4,5-c]oxocine
SMILESCC1(C)O[C@@H]2CCCC(CBr)OC[C@H]2O1
InChIInChI=1S/C11H19BrO3/c1-11(2)14-9-5-3-4-8(6-12)13-7-10(9)15-11/h8-10H,3-7H2,1-2H3/t8?,9-,10-/m1/s1
InChIKeyJPHISVHSENWKRS-VXRWAFEHSA-N
MW279.17 g/mol
LogP2.47
Rot. Bonds1

About (3aR,9aR)-6-(bromomethyl)-2,2-dimethyl-4,6,7,8,9,9a-hexahydro-3aH-[1,3]dioxolo[4,5-c]oxocine

(3aR,9aR)-6-(bromomethyl)-2,2-dimethyl-4,6,7,8,9,9a-hexahydro-3aH-[1,3]dioxolo[4,5-c]oxocine (PubChem CID 10989574) has the molecular formula C11H19BrO3 and a molecular weight of 279.17 g/mol. Its IUPAC name is (3aR,9aR)-6-(bromomethyl)-2,2-dimethyl-4,6,7,8,9,9a-hexahydro-3aH-[1,3]dioxolo[4,5-c]oxocine.

Molecular Properties

Compound Name(3aR,9aR)-6-(bromomethyl)-2,2-dimethyl-4,6,7,8,9,9a-hexahydro-3aH-[1,3]dioxolo[4,5-c]oxocine
PubChem CID10989574
Molecular FormulaC11H19BrO3
Molecular Weight279.17 g/mol
Exact Mass278.05
IUPAC Name(3aR,9aR)-6-(bromomethyl)-2,2-dimethyl-4,6,7,8,9,9a-hexahydro-3aH-[1,3]dioxolo[4,5-c]oxocine
SMILESCC1(C)O[C@@H]2CCCC(CBr)OC[C@H]2O1
InChIInChI=1S/C11H19BrO3/c1-11(2)14-9-5-3-4-8(6-12)13-7-10(9)15-11/h8-10H,3-7H2,1-2H3/t8?,9-,10-/m1/s1
InChIKeyJPHISVHSENWKRS-VXRWAFEHSA-N
XLogP2.47
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.17
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3aR,9aR)-6-(bromomethyl)-2,2-dimethyl-4,6,7,8,9,9a-hexahydro-3aH-[1,3]dioxolo[4,5-c]oxocine with MolForge

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Related Compounds

2,2-dimethyl-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,3]dioxole
CID 101128418
(3aR,4R,6aS)-4-(bromomethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole
CID 11241810
2-(bromomethyl)-5,5-dimethyloxane
CID 134690899
(2S)-2-(bromomethyl)oxane
CID 13022883
2,2-dimethyl-4-[(2S)-oxolan-2-yl]-1,3-dioxolane
CID 121404200
(3aS,9aS)-2-(bromomethyl)-2-methyl-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,3]dioxole
CID 10587607
6-(bromomethyl)-2-(cyclobutylmethyl)-2-methyloxane
CID 130582765
6-(bromomethyl)-2-cyclopropyl-2-methyloxane
CID 126983630
(3aR,6R,7aR)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-ol
CID 91250411
2,2-dimethyl-4-(2-methylpropyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
CID 90830848
[(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

Frequently Asked Questions

What is the IUPAC name of (3aR,9aR)-6-(bromomethyl)-2,2-dimethyl-4,6,7,8,9,9a-hexahydro-3aH-[1,3]dioxolo[4,5-c]oxocine?
The IUPAC name of (3aR,9aR)-6-(bromomethyl)-2,2-dimethyl-4,6,7,8,9,9a-hexahydro-3aH-[1,3]dioxolo[4,5-c]oxocine (CID 10989574) is (3aR,9aR)-6-(bromomethyl)-2,2-dimethyl-4,6,7,8,9,9a-hexahydro-3aH-[1,3]dioxolo[4,5-c]oxocine.
What is the SMILES notation for (3aR,9aR)-6-(bromomethyl)-2,2-dimethyl-4,6,7,8,9,9a-hexahydro-3aH-[1,3]dioxolo[4,5-c]oxocine?
The canonical SMILES for (3aR,9aR)-6-(bromomethyl)-2,2-dimethyl-4,6,7,8,9,9a-hexahydro-3aH-[1,3]dioxolo[4,5-c]oxocine is CC1(C)O[C@@H]2CCCC(CBr)OC[C@H]2O1.
What is the InChIKey of (3aR,9aR)-6-(bromomethyl)-2,2-dimethyl-4,6,7,8,9,9a-hexahydro-3aH-[1,3]dioxolo[4,5-c]oxocine?
The InChIKey is JPHISVHSENWKRS-VXRWAFEHSA-N. The full InChI is InChI=1S/C11H19BrO3/c1-11(2)14-9-5-3-4-8(6-12)13-7-10(9)15-11/h8-10H,3-7H2,1-2H3/t8?,9-,10-/m1/s1.
What are the key properties of (3aR,9aR)-6-(bromomethyl)-2,2-dimethyl-4,6,7,8,9,9a-hexahydro-3aH-[1,3]dioxolo[4,5-c]oxocine?
(3aR,9aR)-6-(bromomethyl)-2,2-dimethyl-4,6,7,8,9,9a-hexahydro-3aH-[1,3]dioxolo[4,5-c]oxocine has a molecular weight of 279.17 g/mol, XLogP of 2.47, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,9aR)-6-(bromomethyl)-2,2-dimethyl-4,6,7,8,9,9a-hexahydro-3aH-[1,3]dioxolo[4,5-c]oxocine is sourced from PubChem (CID 10989574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).