(4R,5S)-4-(bromomethyl)-2,2,5-trimethyl-1,3-dioxolane

C7H13BrO2 — CID 12741636

IUPAC(4R,5S)-4-(bromomethyl)-2,2,5-trimethyl-1,3-dioxolane
SMILESC[C@@H]1OC(C)(C)O[C@H]1CBr
InChIInChI=1S/C7H13BrO2/c1-5-6(4-8)10-7(2,3)9-5/h5-6H,4H2,1-3H3/t5-,6-/m0/s1
InChIKeyOVDSWXQELIIFHU-WDSKDSINSA-N
MW209.08 g/mol
LogP1.92
Rot. Bonds1

About (4R,5S)-4-(bromomethyl)-2,2,5-trimethyl-1,3-dioxolane

(4R,5S)-4-(bromomethyl)-2,2,5-trimethyl-1,3-dioxolane (PubChem CID 12741636) has the molecular formula C7H13BrO2 and a molecular weight of 209.08 g/mol. Its IUPAC name is (4R,5S)-4-(bromomethyl)-2,2,5-trimethyl-1,3-dioxolane.

Molecular Properties

Compound Name(4R,5S)-4-(bromomethyl)-2,2,5-trimethyl-1,3-dioxolane
PubChem CID12741636
Molecular FormulaC7H13BrO2
Molecular Weight209.08 g/mol
Exact Mass208.01
IUPAC Name(4R,5S)-4-(bromomethyl)-2,2,5-trimethyl-1,3-dioxolane
SMILESC[C@@H]1OC(C)(C)O[C@H]1CBr
InChIInChI=1S/C7H13BrO2/c1-5-6(4-8)10-7(2,3)9-5/h5-6H,4H2,1-3H3/t5-,6-/m0/s1
InChIKeyOVDSWXQELIIFHU-WDSKDSINSA-N
XLogP1.92
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.08
LogP ≤ 51.92
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

[(4R,5R,6S)-2,2,5,6-tetramethyl-1,3-dioxan-4-yl]methanol
CID 10678820
2-hydroxy-3-(2,2,5-trimethyl-1,3-dioxolan-4-yl)propanal
CID 130035759
[(4R,5S)-2,2-dimethyl-5-[(4R,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]-1,3-dioxolan-4-yl]methanol
CID 22887044
(4R,5R)-4-(3-bromoprop-1-ynyl)-2,2,5-trimethyl-1,3-dioxolane
CID 53253775
(2S)-1-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]pent-4-yn-2-ol
CID 11389993
[(4S,5S)-5-(azaniumylmethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methylazanium
CID 6943508
[5-(aminomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methanamine
CID 2829039
[(4R,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
CID 785244
(2,2,5,5,7,9a-hexamethyl-7,8-dihydro-3aH-[1,3]dioxolo[4,5-d][1,3,6]trioxocin-8-yl)methanol
CID 166127175
(4R,5S)-2,2,4-trimethyl-5-[(4-methylphenyl)sulfinylmethyl]-1,3-dioxolane
CID 100924238
(4S,5S)-2-(bromomethyl)-4,5-dimethyl-1,3-dioxolane
CID 131166569
3-(bromomethyl)-2-ethyl-2-methyloxirane
CID 123341978

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-4-(bromomethyl)-2,2,5-trimethyl-1,3-dioxolane?
The IUPAC name of (4R,5S)-4-(bromomethyl)-2,2,5-trimethyl-1,3-dioxolane (CID 12741636) is (4R,5S)-4-(bromomethyl)-2,2,5-trimethyl-1,3-dioxolane.
What is the SMILES notation for (4R,5S)-4-(bromomethyl)-2,2,5-trimethyl-1,3-dioxolane?
The canonical SMILES for (4R,5S)-4-(bromomethyl)-2,2,5-trimethyl-1,3-dioxolane is C[C@@H]1OC(C)(C)O[C@H]1CBr.
What is the InChIKey of (4R,5S)-4-(bromomethyl)-2,2,5-trimethyl-1,3-dioxolane?
The InChIKey is OVDSWXQELIIFHU-WDSKDSINSA-N. The full InChI is InChI=1S/C7H13BrO2/c1-5-6(4-8)10-7(2,3)9-5/h5-6H,4H2,1-3H3/t5-,6-/m0/s1.
What are the key properties of (4R,5S)-4-(bromomethyl)-2,2,5-trimethyl-1,3-dioxolane?
(4R,5S)-4-(bromomethyl)-2,2,5-trimethyl-1,3-dioxolane has a molecular weight of 209.08 g/mol, XLogP of 1.92, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-4-(bromomethyl)-2,2,5-trimethyl-1,3-dioxolane is sourced from PubChem (CID 12741636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).