(4R,5R)-4-(3-bromoprop-1-ynyl)-2,2,5-trimethyl-1,3-dioxolane

C9H13BrO2 — CID 53253775

IUPAC(4R,5R)-4-(3-bromoprop-1-ynyl)-2,2,5-trimethyl-1,3-dioxolane
SMILESC[C@H]1OC(C)(C)O[C@@H]1C#CCBr
InChIInChI=1S/C9H13BrO2/c1-7-8(5-4-6-10)12-9(2,3)11-7/h7-8H,6H2,1-3H3/t7-,8-/m1/s1
InChIKeyHHCOUBZTPOOKBH-HTQZYQBOSA-N
MW233.10 g/mol
LogP1.92
Rot. Bonds

About (4R,5R)-4-(3-bromoprop-1-ynyl)-2,2,5-trimethyl-1,3-dioxolane

(4R,5R)-4-(3-bromoprop-1-ynyl)-2,2,5-trimethyl-1,3-dioxolane (PubChem CID 53253775) has the molecular formula C9H13BrO2 and a molecular weight of 233.10 g/mol. Its IUPAC name is (4R,5R)-4-(3-bromoprop-1-ynyl)-2,2,5-trimethyl-1,3-dioxolane.

Molecular Properties

Compound Name(4R,5R)-4-(3-bromoprop-1-ynyl)-2,2,5-trimethyl-1,3-dioxolane
PubChem CID53253775
Molecular FormulaC9H13BrO2
Molecular Weight233.10 g/mol
Exact Mass232.01
IUPAC Name(4R,5R)-4-(3-bromoprop-1-ynyl)-2,2,5-trimethyl-1,3-dioxolane
SMILESC[C@H]1OC(C)(C)O[C@@H]1C#CCBr
InChIInChI=1S/C9H13BrO2/c1-7-8(5-4-6-10)12-9(2,3)11-7/h7-8H,6H2,1-3H3/t7-,8-/m1/s1
InChIKeyHHCOUBZTPOOKBH-HTQZYQBOSA-N
XLogP1.92
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.10
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4R,5S)-4-ethynyl-2,2,5-trimethyl-1,3-dioxolane
CID 102245349
(4R,5S)-4-(bromomethyl)-2,2,5-trimethyl-1,3-dioxolane
CID 12741636
[(4R,5R,6S)-2,2,5,6-tetramethyl-1,3-dioxan-4-yl]methanol
CID 10678820
(3aR,4R,6S)-2,2,4,6-tetramethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
CID 59042827
tert-butyl-[[(4R,5S)-2,2-dimethyl-5-pent-1-ynyl-1,3-dioxolan-4-yl]methoxy]-diphenylsilane
CID 101378354
[(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
(1S)-1-[(4S,5R)-5-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-ol
CID 118284801
(2S)-1-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]pent-4-yn-2-ol
CID 11389993
(1R)-1-(2,2,5-trimethyl-1,3-dioxolan-4-yl)nonadecan-1-ol
CID 69074201
CID 140672703
CID 140672703
(4R,5R)-2,2,4-trimethyl-5-[(E)-prop-1-enyl]-1,3-dioxolane
CID 142958373
(4S,5R)-4-[(1S)-1-bromoprop-2-enyl]-2,2,5-trimethyl-1,3-dioxolane
CID 10728434

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-4-(3-bromoprop-1-ynyl)-2,2,5-trimethyl-1,3-dioxolane?
The IUPAC name of (4R,5R)-4-(3-bromoprop-1-ynyl)-2,2,5-trimethyl-1,3-dioxolane (CID 53253775) is (4R,5R)-4-(3-bromoprop-1-ynyl)-2,2,5-trimethyl-1,3-dioxolane.
What is the SMILES notation for (4R,5R)-4-(3-bromoprop-1-ynyl)-2,2,5-trimethyl-1,3-dioxolane?
The canonical SMILES for (4R,5R)-4-(3-bromoprop-1-ynyl)-2,2,5-trimethyl-1,3-dioxolane is C[C@H]1OC(C)(C)O[C@@H]1C#CCBr.
What is the InChIKey of (4R,5R)-4-(3-bromoprop-1-ynyl)-2,2,5-trimethyl-1,3-dioxolane?
The InChIKey is HHCOUBZTPOOKBH-HTQZYQBOSA-N. The full InChI is InChI=1S/C9H13BrO2/c1-7-8(5-4-6-10)12-9(2,3)11-7/h7-8H,6H2,1-3H3/t7-,8-/m1/s1.
What are the key properties of (4R,5R)-4-(3-bromoprop-1-ynyl)-2,2,5-trimethyl-1,3-dioxolane?
(4R,5R)-4-(3-bromoprop-1-ynyl)-2,2,5-trimethyl-1,3-dioxolane has a molecular weight of 233.10 g/mol, XLogP of 1.92, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-4-(3-bromoprop-1-ynyl)-2,2,5-trimethyl-1,3-dioxolane is sourced from PubChem (CID 53253775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).