4-[(2S,4R,6S)-4-bromo-6-[2-(4-phenylmethoxyphenyl)ethyl]oxan-2-yl]phenol

C26H27BrO3 — CID 11202170

IUPAC4-[(2S,4R,6S)-4-bromo-6-[2-(4-phenylmethoxyphenyl)ethyl]oxan-2-yl]phenol
SMILESOc1ccc([C@@H]2C[C@H](Br)C[C@H](CCc3ccc(OCc4ccccc4)cc3)O2)cc1
InChIInChI=1S/C26H27BrO3/c27-22-16-25(30-26(17-22)21-9-11-23(28)12-10-21)15-8-19-6-13-24(14-7-19)29-18-20-4-2-1-3-5-20/h1-7,9-14,22,25-26,28H,8,15-18H2/t22-,25+,26+/m1/s1
InChIKeyZZMPLXFYMQQKMF-RZFJZAQRSA-N
MW467.40 g/mol
LogP6.59
Rot. Bonds7

About 4-[(2S,4R,6S)-4-bromo-6-[2-(4-phenylmethoxyphenyl)ethyl]oxan-2-yl]phenol

4-[(2S,4R,6S)-4-bromo-6-[2-(4-phenylmethoxyphenyl)ethyl]oxan-2-yl]phenol (PubChem CID 11202170) has the molecular formula C26H27BrO3 and a molecular weight of 467.40 g/mol. Its IUPAC name is 4-[(2S,4R,6S)-4-bromo-6-[2-(4-phenylmethoxyphenyl)ethyl]oxan-2-yl]phenol.

Molecular Properties

Compound Name4-[(2S,4R,6S)-4-bromo-6-[2-(4-phenylmethoxyphenyl)ethyl]oxan-2-yl]phenol
PubChem CID11202170
Molecular FormulaC26H27BrO3
Molecular Weight467.40 g/mol
Exact Mass466.11
IUPAC Name4-[(2S,4R,6S)-4-bromo-6-[2-(4-phenylmethoxyphenyl)ethyl]oxan-2-yl]phenol
SMILESOc1ccc([C@@H]2C[C@H](Br)C[C@H](CCc3ccc(OCc4ccccc4)cc3)O2)cc1
InChIInChI=1S/C26H27BrO3/c27-22-16-25(30-26(17-22)21-9-11-23(28)12-10-21)15-8-19-6-13-24(14-7-19)29-18-20-4-2-1-3-5-20/h1-7,9-14,22,25-26,28H,8,15-18H2/t22-,25+,26+/m1/s1
InChIKeyZZMPLXFYMQQKMF-RZFJZAQRSA-N
XLogP6.59
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.40
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S,4R,6S)-4-(3-bromo-2,4,6-trimethoxyphenyl)-2-(4-chlorophenyl)-6-[2-(4-phenylmethoxyphenyl)ethyl]oxane
CID 11527517
1-[(1S,2R)-2-bromocyclopropyl]-4-phenylmethoxybenzene
CID 130539986
1-(3-bromocyclobutyl)oxy-4-phenylmethoxybenzene
CID 66346512
[4-[(2S,4R,6S)-4-(3-bromo-2,4-dimethoxy-6-phenylmethoxyphenyl)-6-[2-(4-phenylmethoxyphenyl)ethyl]oxan-2-yl]phenyl] benzenesulfonate
CID 11650814
4-[cyclooctylidene-(4-phenylmethoxyphenyl)methyl]phenol
CID 69163901
2-[(2S,6R)-6-(4-methoxyphenyl)oxan-2-yl]-1-(4-phenylmethoxyphenyl)ethanone
CID 71726184
cis-(1R,2R)-2-(4-phenylmethoxyphenyl)cyclopropan-1-amine
CID 51888240
1-[(2R)-2-methylcyclopropyl]-4-phenylmethoxybenzene
CID 121309338
(4-phenylmethoxyphenyl) hypobromite
CID 151898979
4-[(2S,4R,6S)-4-acetamido-6-(2-phenylethyl)oxan-2-yl]benzoic acid
CID 50977390
1,3-diphenylbenzene;4-phenylmethoxyphenol
CID 70041760
4-(4-phenylmethoxyphenyl)cyclohexan-1-ol
CID 19602799

Frequently Asked Questions

What is the IUPAC name of 4-[(2S,4R,6S)-4-bromo-6-[2-(4-phenylmethoxyphenyl)ethyl]oxan-2-yl]phenol?
The IUPAC name of 4-[(2S,4R,6S)-4-bromo-6-[2-(4-phenylmethoxyphenyl)ethyl]oxan-2-yl]phenol (CID 11202170) is 4-[(2S,4R,6S)-4-bromo-6-[2-(4-phenylmethoxyphenyl)ethyl]oxan-2-yl]phenol.
What is the SMILES notation for 4-[(2S,4R,6S)-4-bromo-6-[2-(4-phenylmethoxyphenyl)ethyl]oxan-2-yl]phenol?
The canonical SMILES for 4-[(2S,4R,6S)-4-bromo-6-[2-(4-phenylmethoxyphenyl)ethyl]oxan-2-yl]phenol is Oc1ccc([C@@H]2C[C@H](Br)C[C@H](CCc3ccc(OCc4ccccc4)cc3)O2)cc1.
What is the InChIKey of 4-[(2S,4R,6S)-4-bromo-6-[2-(4-phenylmethoxyphenyl)ethyl]oxan-2-yl]phenol?
The InChIKey is ZZMPLXFYMQQKMF-RZFJZAQRSA-N. The full InChI is InChI=1S/C26H27BrO3/c27-22-16-25(30-26(17-22)21-9-11-23(28)12-10-21)15-8-19-6-13-24(14-7-19)29-18-20-4-2-1-3-5-20/h1-7,9-14,22,25-26,28H,8,15-18H2/t22-,25+,26+/m1/s1.
What are the key properties of 4-[(2S,4R,6S)-4-bromo-6-[2-(4-phenylmethoxyphenyl)ethyl]oxan-2-yl]phenol?
4-[(2S,4R,6S)-4-bromo-6-[2-(4-phenylmethoxyphenyl)ethyl]oxan-2-yl]phenol has a molecular weight of 467.40 g/mol, XLogP of 6.59, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,4R,6S)-4-bromo-6-[2-(4-phenylmethoxyphenyl)ethyl]oxan-2-yl]phenol is sourced from PubChem (CID 11202170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).