(4S,5S)-2-(bromomethyl)-4,5-bis(methoxymethyl)-1,3-dioxolane

C8H15BrO4 — CID 15358327

IUPAC(4S,5S)-2-(bromomethyl)-4,5-bis(methoxymethyl)-1,3-dioxolane
SMILESCOC[C@@H]1OC(CBr)O[C@H]1COC
InChIInChI=1S/C8H15BrO4/c1-10-4-6-7(5-11-2)13-8(3-9)12-6/h6-8H,3-5H2,1-2H3/t6-,7-/m0/s1
InChIKeySUPVKDYNFYJGPT-BQBZGAKWSA-N
MW255.11 g/mol
LogP0.78
Rot. Bonds5

About (4S,5S)-2-(bromomethyl)-4,5-bis(methoxymethyl)-1,3-dioxolane

(4S,5S)-2-(bromomethyl)-4,5-bis(methoxymethyl)-1,3-dioxolane (PubChem CID 15358327) has the molecular formula C8H15BrO4 and a molecular weight of 255.11 g/mol. Its IUPAC name is (4S,5S)-2-(bromomethyl)-4,5-bis(methoxymethyl)-1,3-dioxolane.

Molecular Properties

Compound Name(4S,5S)-2-(bromomethyl)-4,5-bis(methoxymethyl)-1,3-dioxolane
PubChem CID15358327
Molecular FormulaC8H15BrO4
Molecular Weight255.11 g/mol
Exact Mass254.02
IUPAC Name(4S,5S)-2-(bromomethyl)-4,5-bis(methoxymethyl)-1,3-dioxolane
SMILESCOC[C@@H]1OC(CBr)O[C@H]1COC
InChIInChI=1S/C8H15BrO4/c1-10-4-6-7(5-11-2)13-8(3-9)12-6/h6-8H,3-5H2,1-2H3/t6-,7-/m0/s1
InChIKeySUPVKDYNFYJGPT-BQBZGAKWSA-N
XLogP0.78
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.11
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S,5S)-2-(bromomethyl)-4,5-bis(methoxymethyl)-1,3-dioxolane?
The IUPAC name of (4S,5S)-2-(bromomethyl)-4,5-bis(methoxymethyl)-1,3-dioxolane (CID 15358327) is (4S,5S)-2-(bromomethyl)-4,5-bis(methoxymethyl)-1,3-dioxolane.
What is the SMILES notation for (4S,5S)-2-(bromomethyl)-4,5-bis(methoxymethyl)-1,3-dioxolane?
The canonical SMILES for (4S,5S)-2-(bromomethyl)-4,5-bis(methoxymethyl)-1,3-dioxolane is COC[C@@H]1OC(CBr)O[C@H]1COC.
What is the InChIKey of (4S,5S)-2-(bromomethyl)-4,5-bis(methoxymethyl)-1,3-dioxolane?
The InChIKey is SUPVKDYNFYJGPT-BQBZGAKWSA-N. The full InChI is InChI=1S/C8H15BrO4/c1-10-4-6-7(5-11-2)13-8(3-9)12-6/h6-8H,3-5H2,1-2H3/t6-,7-/m0/s1.
What are the key properties of (4S,5S)-2-(bromomethyl)-4,5-bis(methoxymethyl)-1,3-dioxolane?
(4S,5S)-2-(bromomethyl)-4,5-bis(methoxymethyl)-1,3-dioxolane has a molecular weight of 255.11 g/mol, XLogP of 0.78, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-2-(bromomethyl)-4,5-bis(methoxymethyl)-1,3-dioxolane is sourced from PubChem (CID 15358327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).