(1S,2R,4R,5S)-5-bromo-1-methyl-2-(2-phenoxyethoxy)-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane

C18H25BrO3 — CID 172571340

IUPAC(1S,2R,4R,5S)-5-bromo-1-methyl-2-(2-phenoxyethoxy)-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane
SMILESCC(C)[C@]12C[C@@H](OCCOc3ccccc3)[C@](C)(C[C@@H]1Br)O2
InChIInChI=1S/C18H25BrO3/c1-13(2)18-12-16(17(3,22-18)11-15(18)19)21-10-9-20-14-7-5-4-6-8-14/h4-8,13,15-16H,9-12H2,1-3H3/t15-,16+,17-,18+/m0/s1
InChIKeyUCCOKZBAHHBEFL-XWTMOSNGSA-N
MW369.30 g/mol
LogP4.19
Rot. Bonds6

About (1S,2R,4R,5S)-5-bromo-1-methyl-2-(2-phenoxyethoxy)-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane

(1S,2R,4R,5S)-5-bromo-1-methyl-2-(2-phenoxyethoxy)-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane (PubChem CID 172571340) has the molecular formula C18H25BrO3 and a molecular weight of 369.30 g/mol. Its IUPAC name is (1S,2R,4R,5S)-5-bromo-1-methyl-2-(2-phenoxyethoxy)-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1S,2R,4R,5S)-5-bromo-1-methyl-2-(2-phenoxyethoxy)-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane
PubChem CID172571340
Molecular FormulaC18H25BrO3
Molecular Weight369.30 g/mol
Exact Mass368.10
IUPAC Name(1S,2R,4R,5S)-5-bromo-1-methyl-2-(2-phenoxyethoxy)-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane
SMILESCC(C)[C@]12C[C@@H](OCCOc3ccccc3)[C@](C)(C[C@@H]1Br)O2
InChIInChI=1S/C18H25BrO3/c1-13(2)18-12-16(17(3,22-18)11-15(18)19)21-10-9-20-14-7-5-4-6-8-14/h4-8,13,15-16H,9-12H2,1-3H3/t15-,16+,17-,18+/m0/s1
InChIKeyUCCOKZBAHHBEFL-XWTMOSNGSA-N
XLogP4.19
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.30
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-1-methyl-4-propan-2-yl-2-[[4-(trifluoromethyl)phenyl]methoxy]-7-oxabicyclo[2.2.1]heptane
CID 172571534
(1S,2R,4R,5S)-5-chloro-1-methyl-2-[(2-methylphenyl)methoxy]-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane
CID 172571526
(1S,2R,4R,5R)-2-[(2-fluorophenyl)methoxy]-1-methyl-5-phenylmethoxy-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane
CID 172571660
(1S,2R,4R,5S)-5-chloro-2-[(2,6-dichlorophenyl)methoxy]-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane
CID 172571603
3-chloro-1-(2-phenoxyethoxy)spiro[3.4]octane
CID 66346345
3-(2-phenoxyethoxy)spiro[3.4]octan-1-amine
CID 66357773
3-(2-phenoxyethoxy)spiro[3.6]decan-1-amine
CID 66358588
5-iodo-1-methyl-4-propan-2-yl-2-(thiophen-3-ylmethoxy)-7-oxabicyclo[2.2.1]heptane
CID 172571711
2-phenoxyethyl hypobromite
CID 139931807
2,2-dimethyl-6-(2-phenoxyethoxy)cyclohexan-1-amine
CID 79836751
2-phenoxyethyl 2-aminopropanoate
CID 61301873
3-(2-phenoxyethoxy)cyclohexan-1-one
CID 79619233

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R,5S)-5-bromo-1-methyl-2-(2-phenoxyethoxy)-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane?
The IUPAC name of (1S,2R,4R,5S)-5-bromo-1-methyl-2-(2-phenoxyethoxy)-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane (CID 172571340) is (1S,2R,4R,5S)-5-bromo-1-methyl-2-(2-phenoxyethoxy)-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane.
What is the SMILES notation for (1S,2R,4R,5S)-5-bromo-1-methyl-2-(2-phenoxyethoxy)-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane?
The canonical SMILES for (1S,2R,4R,5S)-5-bromo-1-methyl-2-(2-phenoxyethoxy)-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane is CC(C)[C@]12C[C@@H](OCCOc3ccccc3)[C@](C)(C[C@@H]1Br)O2.
What is the InChIKey of (1S,2R,4R,5S)-5-bromo-1-methyl-2-(2-phenoxyethoxy)-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane?
The InChIKey is UCCOKZBAHHBEFL-XWTMOSNGSA-N. The full InChI is InChI=1S/C18H25BrO3/c1-13(2)18-12-16(17(3,22-18)11-15(18)19)21-10-9-20-14-7-5-4-6-8-14/h4-8,13,15-16H,9-12H2,1-3H3/t15-,16+,17-,18+/m0/s1.
What are the key properties of (1S,2R,4R,5S)-5-bromo-1-methyl-2-(2-phenoxyethoxy)-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane?
(1S,2R,4R,5S)-5-bromo-1-methyl-2-(2-phenoxyethoxy)-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane has a molecular weight of 369.30 g/mol, XLogP of 4.19, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4R,5S)-5-bromo-1-methyl-2-(2-phenoxyethoxy)-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane is sourced from PubChem (CID 172571340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).