(2S,3S,5S)-5-(bromomethyl)-2,3-dimethoxy-2,3-dimethyl-1,4-dioxane

C9H17BrO4 — CID 101122186

IUPAC(2S,3S,5S)-5-(bromomethyl)-2,3-dimethoxy-2,3-dimethyl-1,4-dioxane
SMILESCO[C@@]1(C)OC[C@@H](CBr)O[C@]1(C)OC
InChIInChI=1S/C9H17BrO4/c1-8(11-3)9(2,12-4)14-7(5-10)6-13-8/h7H,5-6H2,1-4H3/t7-,8+,9+/m1/s1
InChIKeyLCFXXSNCGHBIBL-VGMNWLOBSA-N
MW269.13 g/mol
LogP1.52
Rot. Bonds3

About (2S,3S,5S)-5-(bromomethyl)-2,3-dimethoxy-2,3-dimethyl-1,4-dioxane

(2S,3S,5S)-5-(bromomethyl)-2,3-dimethoxy-2,3-dimethyl-1,4-dioxane (PubChem CID 101122186) has the molecular formula C9H17BrO4 and a molecular weight of 269.13 g/mol. Its IUPAC name is (2S,3S,5S)-5-(bromomethyl)-2,3-dimethoxy-2,3-dimethyl-1,4-dioxane.

Molecular Properties

Compound Name(2S,3S,5S)-5-(bromomethyl)-2,3-dimethoxy-2,3-dimethyl-1,4-dioxane
PubChem CID101122186
Molecular FormulaC9H17BrO4
Molecular Weight269.13 g/mol
Exact Mass268.03
IUPAC Name(2S,3S,5S)-5-(bromomethyl)-2,3-dimethoxy-2,3-dimethyl-1,4-dioxane
SMILESCO[C@@]1(C)OC[C@@H](CBr)O[C@]1(C)OC
InChIInChI=1S/C9H17BrO4/c1-8(11-3)9(2,12-4)14-7(5-10)6-13-8/h7H,5-6H2,1-4H3/t7-,8+,9+/m1/s1
InChIKeyLCFXXSNCGHBIBL-VGMNWLOBSA-N
XLogP1.52
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.13
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S,3S,5S)-5-(bromomethyl)-2,3-dimethoxy-2,3-dimethyl-1,4-dioxane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(2S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]ethanone
CID 11287407
(1R)-1-[(2R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]ethane-1,2-diol
CID 135037817
(R)-diethoxyphosphoryl-[(2R,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]methanol
CID 102046630
(1R)-1-[(2S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]prop-2-yn-1-ol
CID 11322167
(E,1R)-1-[(2S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-3-methylhex-2-en-1-ol
CID 102191668
(E,1S)-3-cyclopropyl-1-[(2S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]but-2-en-1-ol
CID 139258198
[(2R,3S)-2,3-diacetyloxy-3-[(2R,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]propyl] acetate
CID 101414894
(2R,3R,5R,6S)-5-ethyl-2,3-dimethoxy-2,3-dimethyl-6-(oxiran-2-yl)-1,4-dioxane
CID 59351912
(2S)-1-tert-butylsulfonyl-2-[(2S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]aziridine
CID 139080103
tert-butyl (E)-3-[(2S,5S,6S)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]prop-2-enoate
CID 102271983
(2,2-dimethyl-1,3-dioxolan-4-yl)methanamine;hydrochloride
CID 21466688
4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2,2-dimethyl-1,3-dioxolane
CID 58862633

Frequently Asked Questions

What is the IUPAC name of (2S,3S,5S)-5-(bromomethyl)-2,3-dimethoxy-2,3-dimethyl-1,4-dioxane?
The IUPAC name of (2S,3S,5S)-5-(bromomethyl)-2,3-dimethoxy-2,3-dimethyl-1,4-dioxane (CID 101122186) is (2S,3S,5S)-5-(bromomethyl)-2,3-dimethoxy-2,3-dimethyl-1,4-dioxane.
What is the SMILES notation for (2S,3S,5S)-5-(bromomethyl)-2,3-dimethoxy-2,3-dimethyl-1,4-dioxane?
The canonical SMILES for (2S,3S,5S)-5-(bromomethyl)-2,3-dimethoxy-2,3-dimethyl-1,4-dioxane is CO[C@@]1(C)OC[C@@H](CBr)O[C@]1(C)OC.
What is the InChIKey of (2S,3S,5S)-5-(bromomethyl)-2,3-dimethoxy-2,3-dimethyl-1,4-dioxane?
The InChIKey is LCFXXSNCGHBIBL-VGMNWLOBSA-N. The full InChI is InChI=1S/C9H17BrO4/c1-8(11-3)9(2,12-4)14-7(5-10)6-13-8/h7H,5-6H2,1-4H3/t7-,8+,9+/m1/s1.
What are the key properties of (2S,3S,5S)-5-(bromomethyl)-2,3-dimethoxy-2,3-dimethyl-1,4-dioxane?
(2S,3S,5S)-5-(bromomethyl)-2,3-dimethoxy-2,3-dimethyl-1,4-dioxane has a molecular weight of 269.13 g/mol, XLogP of 1.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,5S)-5-(bromomethyl)-2,3-dimethoxy-2,3-dimethyl-1,4-dioxane is sourced from PubChem (CID 101122186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).