(3aS,9aS)-2-(bromomethyl)-2-methyl-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,3]dioxole

C11H19BrO2 — CID 10587607

IUPAC(3aS,9aS)-2-(bromomethyl)-2-methyl-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,3]dioxole
SMILESCC1(CBr)O[C@H]2CCCCCC[C@@H]2O1
InChIInChI=1S/C11H19BrO2/c1-11(8-12)13-9-6-4-2-3-5-7-10(9)14-11/h9-10H,2-8H2,1H3/t9-,10-/m0/s1
InChIKeyRZTAACRMCKKSKK-UWVGGRQHSA-N
MW263.17 g/mol
LogP3.24
Rot. Bonds1

About (3aS,9aS)-2-(bromomethyl)-2-methyl-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,3]dioxole

(3aS,9aS)-2-(bromomethyl)-2-methyl-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,3]dioxole (PubChem CID 10587607) has the molecular formula C11H19BrO2 and a molecular weight of 263.17 g/mol. Its IUPAC name is (3aS,9aS)-2-(bromomethyl)-2-methyl-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,3]dioxole.

Molecular Properties

Compound Name(3aS,9aS)-2-(bromomethyl)-2-methyl-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,3]dioxole
PubChem CID10587607
Molecular FormulaC11H19BrO2
Molecular Weight263.17 g/mol
Exact Mass262.06
IUPAC Name(3aS,9aS)-2-(bromomethyl)-2-methyl-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,3]dioxole
SMILESCC1(CBr)O[C@H]2CCCCCC[C@@H]2O1
InChIInChI=1S/C11H19BrO2/c1-11(8-12)13-9-6-4-2-3-5-7-10(9)14-11/h9-10H,2-8H2,1H3/t9-,10-/m0/s1
InChIKeyRZTAACRMCKKSKK-UWVGGRQHSA-N
XLogP3.24
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.17
LogP ≤ 53.24
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

2,2-dimethyl-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,3]dioxole
CID 101128418
(2S,3S,4aS,8aS)-2,3-dimethyl-2,3-bis(prop-2-enyl)-4a,5,6,7,8,8a-hexahydrobenzo[b][1,4]dioxine
CID 11322682
(3aR,9aR)-6-(bromomethyl)-2,2-dimethyl-4,6,7,8,9,9a-hexahydro-3aH-[1,3]dioxolo[4,5-c]oxocine
CID 10989574
ethane;7-oxabicyclo[4.1.0]heptane
CID 91307792
ethane;2-methylpropane;8-oxabicyclo[5.1.0]octane
CID 159343049
3,3-dimethyl-2,17-dioxabicyclo[14.1.0]heptadecane
CID 123644180
(4aS,5aR,6S,9S,9aS,10aS)-6,9-bis(ethenyl)-5a,9a-dimethyl-1,2,3,4,4a,6,7,8,9,10a-decahydrodibenzo-p-dioxin
CID 11737483
2-(bromomethyl)-5-cyclopentyl-2,5-dimethyloxolane
CID 130583351
(1S,19S,23S,41S,45S,63S)-21,21,43,43,65,65-hexamethyl-8,12,20,22,30,34,42,44,52,56,64,66-dodecaoxatetracyclo[61.3.0.019,23.041,45]hexahexacontane-9,11,31,33,53,55-hexone
CID 71819205
7,15-dioxatricyclo[12.1.0.06,8]pentadecane
CID 88907444
(6R)-7,15-dioxatricyclo[12.1.0.06,8]pentadecane
CID 122419523
25-oxabicyclo[22.1.0]pentacosane
CID 156633217

Frequently Asked Questions

What is the IUPAC name of (3aS,9aS)-2-(bromomethyl)-2-methyl-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,3]dioxole?
The IUPAC name of (3aS,9aS)-2-(bromomethyl)-2-methyl-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,3]dioxole (CID 10587607) is (3aS,9aS)-2-(bromomethyl)-2-methyl-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,3]dioxole.
What is the SMILES notation for (3aS,9aS)-2-(bromomethyl)-2-methyl-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,3]dioxole?
The canonical SMILES for (3aS,9aS)-2-(bromomethyl)-2-methyl-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,3]dioxole is CC1(CBr)O[C@H]2CCCCCC[C@@H]2O1.
What is the InChIKey of (3aS,9aS)-2-(bromomethyl)-2-methyl-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,3]dioxole?
The InChIKey is RZTAACRMCKKSKK-UWVGGRQHSA-N. The full InChI is InChI=1S/C11H19BrO2/c1-11(8-12)13-9-6-4-2-3-5-7-10(9)14-11/h9-10H,2-8H2,1H3/t9-,10-/m0/s1.
What are the key properties of (3aS,9aS)-2-(bromomethyl)-2-methyl-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,3]dioxole?
(3aS,9aS)-2-(bromomethyl)-2-methyl-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,3]dioxole has a molecular weight of 263.17 g/mol, XLogP of 3.24, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,9aS)-2-(bromomethyl)-2-methyl-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,3]dioxole is sourced from PubChem (CID 10587607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).