(2S,3R,6S)-2-(4-bromophenyl)-6-methyl-3-prop-1-en-2-yloxane

C15H19BrO — CID 134849323

IUPAC(2S,3R,6S)-2-(4-bromophenyl)-6-methyl-3-prop-1-en-2-yloxane
SMILESC=C(C)[C@H]1CC[C@H](C)O[C@@H]1c1ccc(Br)cc1
InChIInChI=1S/C15H19BrO/c1-10(2)14-9-4-11(3)17-15(14)12-5-7-13(16)8-6-12/h5-8,11,14-15H,1,4,9H2,2-3H3/t11-,14+,15+/m0/s1
InChIKeyJLJVQAVNUXVFQL-NILFDRSVSA-N
MW295.22 g/mol
LogP4.88
Rot. Bonds2

About (2S,3R,6S)-2-(4-bromophenyl)-6-methyl-3-prop-1-en-2-yloxane

(2S,3R,6S)-2-(4-bromophenyl)-6-methyl-3-prop-1-en-2-yloxane (PubChem CID 134849323) has the molecular formula C15H19BrO and a molecular weight of 295.22 g/mol. Its IUPAC name is (2S,3R,6S)-2-(4-bromophenyl)-6-methyl-3-prop-1-en-2-yloxane.

Molecular Properties

Compound Name(2S,3R,6S)-2-(4-bromophenyl)-6-methyl-3-prop-1-en-2-yloxane
PubChem CID134849323
Molecular FormulaC15H19BrO
Molecular Weight295.22 g/mol
Exact Mass294.06
IUPAC Name(2S,3R,6S)-2-(4-bromophenyl)-6-methyl-3-prop-1-en-2-yloxane
SMILESC=C(C)[C@H]1CC[C@H](C)O[C@@H]1c1ccc(Br)cc1
InChIInChI=1S/C15H19BrO/c1-10(2)14-9-4-11(3)17-15(14)12-5-7-13(16)8-6-12/h5-8,11,14-15H,1,4,9H2,2-3H3/t11-,14+,15+/m0/s1
InChIKeyJLJVQAVNUXVFQL-NILFDRSVSA-N
XLogP4.88
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.22
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(4-Bromophenyl)oxirane
CID 119460
2H-Pyran, tetrahydro-4-methyl-2-phenyl-, (2R,4S)-rel-
CID 15640305
2H-Pyran, tetrahydro-4-methyl-2-phenyl-, (2R,4R)-rel-
CID 15640306
tetrahydro-4-methyl-2-phenyl-2H-pyran
CID 3024003
2H-Pyran, tetrahydro-2-methyl-4-methylene-6-phenyl-
CID 121777
2-(3-Bromophenyl)oxirane
CID 147193
2-(4-Bromophenyl)-2-methyl-1,3-dioxolane
CID 614920
1-Bromo-4-(1-methoxyethyl)benzene
CID 10965890
(2S)-2-(4-bromophenyl)oxirane
CID 12163514
4-Bromobenzyl methyl ether
CID 12662296
1-Bromo-2-(methoxymethyl)benzene
CID 12927162
1-Bromo-3-(methoxymethyl)benzene
CID 13219582

Frequently Asked Questions

What is the IUPAC name of (2S,3R,6S)-2-(4-bromophenyl)-6-methyl-3-prop-1-en-2-yloxane?
The IUPAC name of (2S,3R,6S)-2-(4-bromophenyl)-6-methyl-3-prop-1-en-2-yloxane (CID 134849323) is (2S,3R,6S)-2-(4-bromophenyl)-6-methyl-3-prop-1-en-2-yloxane.
What is the SMILES notation for (2S,3R,6S)-2-(4-bromophenyl)-6-methyl-3-prop-1-en-2-yloxane?
The canonical SMILES for (2S,3R,6S)-2-(4-bromophenyl)-6-methyl-3-prop-1-en-2-yloxane is C=C(C)[C@H]1CC[C@H](C)O[C@@H]1c1ccc(Br)cc1.
What is the InChIKey of (2S,3R,6S)-2-(4-bromophenyl)-6-methyl-3-prop-1-en-2-yloxane?
The InChIKey is JLJVQAVNUXVFQL-NILFDRSVSA-N. The full InChI is InChI=1S/C15H19BrO/c1-10(2)14-9-4-11(3)17-15(14)12-5-7-13(16)8-6-12/h5-8,11,14-15H,1,4,9H2,2-3H3/t11-,14+,15+/m0/s1.
What are the key properties of (2S,3R,6S)-2-(4-bromophenyl)-6-methyl-3-prop-1-en-2-yloxane?
(2S,3R,6S)-2-(4-bromophenyl)-6-methyl-3-prop-1-en-2-yloxane has a molecular weight of 295.22 g/mol, XLogP of 4.88, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,6S)-2-(4-bromophenyl)-6-methyl-3-prop-1-en-2-yloxane is sourced from PubChem (CID 134849323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).