(2S)-2-[(2R)-7-bromo-2-methyl-2-phenylheptoxy]oxane

C19H29BrO2 — CID 129363836

IUPAC(2S)-2-[(2R)-7-bromo-2-methyl-2-phenylheptoxy]oxane
SMILESC[C@](CCCCCBr)(CO[C@H]1CCCCO1)c1ccccc1
InChIInChI=1S/C19H29BrO2/c1-19(13-7-3-8-14-20,17-10-4-2-5-11-17)16-22-18-12-6-9-15-21-18/h2,4-5,10-11,18H,3,6-9,12-16H2,1H3/t18-,19-/m0/s1
InChIKeyLLUXRURXTQCXIC-OALUTQOASA-N
MW369.34 g/mol
LogP5.44
Rot. Bonds9

About (2S)-2-[(2R)-7-bromo-2-methyl-2-phenylheptoxy]oxane

(2S)-2-[(2R)-7-bromo-2-methyl-2-phenylheptoxy]oxane (PubChem CID 129363836) has the molecular formula C19H29BrO2 and a molecular weight of 369.34 g/mol. Its IUPAC name is (2S)-2-[(2R)-7-bromo-2-methyl-2-phenylheptoxy]oxane.

Molecular Properties

Compound Name(2S)-2-[(2R)-7-bromo-2-methyl-2-phenylheptoxy]oxane
PubChem CID129363836
Molecular FormulaC19H29BrO2
Molecular Weight369.34 g/mol
Exact Mass368.14
IUPAC Name(2S)-2-[(2R)-7-bromo-2-methyl-2-phenylheptoxy]oxane
SMILESC[C@](CCCCCBr)(CO[C@H]1CCCCO1)c1ccccc1
InChIInChI=1S/C19H29BrO2/c1-19(13-7-3-8-14-20,17-10-4-2-5-11-17)16-22-18-12-6-9-15-21-18/h2,4-5,10-11,18H,3,6-9,12-16H2,1H3/t18-,19-/m0/s1
InChIKeyLLUXRURXTQCXIC-OALUTQOASA-N
XLogP5.44
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.34
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2S)-2-[(2R)-7-bromo-2-methyl-2-phenylheptoxy]oxane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-[(2S)-5-bromo-2-methyl-2-phenylpentoxy]oxane
CID 129382393
2-(12-bromododecoxy)oxane
CID 11078592
(2R)-6-bromo-2-methyl-2-phenylhexan-1-ol
CID 129363498
6-bromo-2-methyl-2-phenylhexan-1-ol
CID 11300228
2-(3-trityloxypropoxy)oxane
CID 101461782
2-(2,2-dimethylhexoxy)oxane;ethane
CID 142212056
zinc 2-(3-bromopropoxy)oxane
CID 175895645
5,5-dimethyl-6-(oxan-2-yloxy)hexan-1-amine
CID 11586665
5,5-dimethyl-6-[(2R)-oxan-2-yl]oxyhexan-1-amine
CID 129364883
disodium;2-(6-bromo-2,2-dimethylhexoxy)oxane;2-[6-[5,5-dimethyl-6-(oxan-2-yloxy)hexyl]sulfanyl-2,2-dimethylhexoxy]oxane;6-(6-hydroxy-5,5-dimethylhexyl)sulfanyl-2,2-dimethylhexan-1-ol;sulfanide
CID 157116776
2-(2-phenoxyethoxy)oxane
CID 11736193
CID 159956073
CID 159956073

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2R)-7-bromo-2-methyl-2-phenylheptoxy]oxane?
The IUPAC name of (2S)-2-[(2R)-7-bromo-2-methyl-2-phenylheptoxy]oxane (CID 129363836) is (2S)-2-[(2R)-7-bromo-2-methyl-2-phenylheptoxy]oxane.
What is the SMILES notation for (2S)-2-[(2R)-7-bromo-2-methyl-2-phenylheptoxy]oxane?
The canonical SMILES for (2S)-2-[(2R)-7-bromo-2-methyl-2-phenylheptoxy]oxane is C[C@](CCCCCBr)(CO[C@H]1CCCCO1)c1ccccc1.
What is the InChIKey of (2S)-2-[(2R)-7-bromo-2-methyl-2-phenylheptoxy]oxane?
The InChIKey is LLUXRURXTQCXIC-OALUTQOASA-N. The full InChI is InChI=1S/C19H29BrO2/c1-19(13-7-3-8-14-20,17-10-4-2-5-11-17)16-22-18-12-6-9-15-21-18/h2,4-5,10-11,18H,3,6-9,12-16H2,1H3/t18-,19-/m0/s1.
What are the key properties of (2S)-2-[(2R)-7-bromo-2-methyl-2-phenylheptoxy]oxane?
(2S)-2-[(2R)-7-bromo-2-methyl-2-phenylheptoxy]oxane has a molecular weight of 369.34 g/mol, XLogP of 5.44, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2R)-7-bromo-2-methyl-2-phenylheptoxy]oxane is sourced from PubChem (CID 129363836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).