(4S,5R)-4-[(1S)-1-bromoprop-2-enyl]-2,2,5-trimethyl-1,3-dioxolane

C9H15BrO2 — CID 10728434

IUPAC(4S,5R)-4-[(1S)-1-bromoprop-2-enyl]-2,2,5-trimethyl-1,3-dioxolane
SMILESC=C[C@H](Br)[C@H]1OC(C)(C)O[C@@H]1C
InChIInChI=1S/C9H15BrO2/c1-5-7(10)8-6(2)11-9(3,4)12-8/h5-8H,1H2,2-4H3/t6-,7+,8+/m1/s1
InChIKeyPPVYRXNHXZXNRL-CSMHCCOUSA-N
MW235.12 g/mol
LogP2.48
Rot. Bonds2

About (4S,5R)-4-[(1S)-1-bromoprop-2-enyl]-2,2,5-trimethyl-1,3-dioxolane

(4S,5R)-4-[(1S)-1-bromoprop-2-enyl]-2,2,5-trimethyl-1,3-dioxolane (PubChem CID 10728434) has the molecular formula C9H15BrO2 and a molecular weight of 235.12 g/mol. Its IUPAC name is (4S,5R)-4-[(1S)-1-bromoprop-2-enyl]-2,2,5-trimethyl-1,3-dioxolane.

Molecular Properties

Compound Name(4S,5R)-4-[(1S)-1-bromoprop-2-enyl]-2,2,5-trimethyl-1,3-dioxolane
PubChem CID10728434
Molecular FormulaC9H15BrO2
Molecular Weight235.12 g/mol
Exact Mass234.03
IUPAC Name(4S,5R)-4-[(1S)-1-bromoprop-2-enyl]-2,2,5-trimethyl-1,3-dioxolane
SMILESC=C[C@H](Br)[C@H]1OC(C)(C)O[C@@H]1C
InChIInChI=1S/C9H15BrO2/c1-5-7(10)8-6(2)11-9(3,4)12-8/h5-8H,1H2,2-4H3/t6-,7+,8+/m1/s1
InChIKeyPPVYRXNHXZXNRL-CSMHCCOUSA-N
XLogP2.48
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.12
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2,2,5-trimethyl-1,3-dioxolan-4-yl)prop-2-en-1-ol
CID 14039904
(1R)-1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol
CID 101190281
[(1S)-3-iodo-1-[(4S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]propyl]-methylideneboranyldiazene
CID 89333892
(1R)-1-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol
CID 11286917
5-[(1S)-1-hydroxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 166449162
(1R)-1-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-1-ol
CID 102435933
(1R)-1-(2,2,5-trimethyl-1,3-dioxolan-4-yl)nonadecan-1-ol
CID 69074201
(4S,5R)-5-[(2R)-but-3-en-2-yl]-2,2-dimethyl-1,3-dioxolane-4-carbonyl chloride
CID 102223369
(4R,5E,8R)-8-(methoxymethoxy)-8-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]octa-1,5-dien-4-ol
CID 51042523
(1R)-1-[(4S,5R)-5-(1,3-diazinan-2-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol
CID 23243804
but-1-ene;[(1S)-1-[(4S,5R)-5-ethyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl]azanide;pentakis(yttrium)
CID 161369267
1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylbut-3-en-1-ol
CID 132600131

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4-[(1S)-1-bromoprop-2-enyl]-2,2,5-trimethyl-1,3-dioxolane?
The IUPAC name of (4S,5R)-4-[(1S)-1-bromoprop-2-enyl]-2,2,5-trimethyl-1,3-dioxolane (CID 10728434) is (4S,5R)-4-[(1S)-1-bromoprop-2-enyl]-2,2,5-trimethyl-1,3-dioxolane.
What is the SMILES notation for (4S,5R)-4-[(1S)-1-bromoprop-2-enyl]-2,2,5-trimethyl-1,3-dioxolane?
The canonical SMILES for (4S,5R)-4-[(1S)-1-bromoprop-2-enyl]-2,2,5-trimethyl-1,3-dioxolane is C=C[C@H](Br)[C@H]1OC(C)(C)O[C@@H]1C.
What is the InChIKey of (4S,5R)-4-[(1S)-1-bromoprop-2-enyl]-2,2,5-trimethyl-1,3-dioxolane?
The InChIKey is PPVYRXNHXZXNRL-CSMHCCOUSA-N. The full InChI is InChI=1S/C9H15BrO2/c1-5-7(10)8-6(2)11-9(3,4)12-8/h5-8H,1H2,2-4H3/t6-,7+,8+/m1/s1.
What are the key properties of (4S,5R)-4-[(1S)-1-bromoprop-2-enyl]-2,2,5-trimethyl-1,3-dioxolane?
(4S,5R)-4-[(1S)-1-bromoprop-2-enyl]-2,2,5-trimethyl-1,3-dioxolane has a molecular weight of 235.12 g/mol, XLogP of 2.48, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4-[(1S)-1-bromoprop-2-enyl]-2,2,5-trimethyl-1,3-dioxolane is sourced from PubChem (CID 10728434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).