(1R,2S,4R,5R)-2-[(2-bromophenyl)methoxy]-4-methoxy-6,8-dioxabicyclo[3.2.1]octane

C14H17BrO4 — CID 67930738

IUPAC(1R,2S,4R,5R)-2-[(2-bromophenyl)methoxy]-4-methoxy-6,8-dioxabicyclo[3.2.1]octane
SMILESCO[C@@H]1C[C@H](OCc2ccccc2Br)[C@H]2CO[C@@H]1O2
InChIInChI=1S/C14H17BrO4/c1-16-12-6-11(13-8-18-14(12)19-13)17-7-9-4-2-3-5-10(9)15/h2-5,11-14H,6-8H2,1H3/t11-,12+,13+,14+/m0/s1
InChIKeyCFRDTAXLNSVWFA-REWJHTLYSA-N
MW329.19 g/mol
LogP2.49
Rot. Bonds4

About (1R,2S,4R,5R)-2-[(2-bromophenyl)methoxy]-4-methoxy-6,8-dioxabicyclo[3.2.1]octane

(1R,2S,4R,5R)-2-[(2-bromophenyl)methoxy]-4-methoxy-6,8-dioxabicyclo[3.2.1]octane (PubChem CID 67930738) has the molecular formula C14H17BrO4 and a molecular weight of 329.19 g/mol. Its IUPAC name is (1R,2S,4R,5R)-2-[(2-bromophenyl)methoxy]-4-methoxy-6,8-dioxabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1R,2S,4R,5R)-2-[(2-bromophenyl)methoxy]-4-methoxy-6,8-dioxabicyclo[3.2.1]octane
PubChem CID67930738
Molecular FormulaC14H17BrO4
Molecular Weight329.19 g/mol
Exact Mass328.03
IUPAC Name(1R,2S,4R,5R)-2-[(2-bromophenyl)methoxy]-4-methoxy-6,8-dioxabicyclo[3.2.1]octane
SMILESCO[C@@H]1C[C@H](OCc2ccccc2Br)[C@H]2CO[C@@H]1O2
InChIInChI=1S/C14H17BrO4/c1-16-12-6-11(13-8-18-14(12)19-13)17-7-9-4-2-3-5-10(9)15/h2-5,11-14H,6-8H2,1H3/t11-,12+,13+,14+/m0/s1
InChIKeyCFRDTAXLNSVWFA-REWJHTLYSA-N
XLogP2.49
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1R,2S,4R,5R)-2-[(2-bromophenyl)methoxy]-4-methoxy-6,8-dioxabicyclo[3.2.1]octane 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

2-(2-Bromophenyl)-1,3-dioxolane
CID 553534
(3-Methoxy-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-4-yl) hydrogen sulfate
CID 44291940
(2R,3S,4S,5S,6S)-2-[[(2S,3S,4S,5S,6R)-6-[(2-bromophenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71717241
1,6-anhydro-4-O-benzyl-3-deoxy-4-C-methyl-2-O-methyl-beta-D-ribo-hexopyranose
CID 67930757
1,6-anhydro-4-O-benzyl-3-deoxy-2-O-methyl-beta-D-ribo-hexopyranose
CID 67930855
2-(2-Bromophenyl)-2-methyl-1,3-dioxolane
CID 615284
2-(4-Bromophenyl)-4-methyl-1,3-dioxane
CID 11835736
2-[(2-Bromophenyl)methoxy]oxane
CID 5315026
(1R,2R,4R,5R)-2-methoxy-4-(phenylmethoxymethyl)-3,6-dioxabicyclo[3.1.0]hexane
CID 11031861
(1S,2S,4R,5S)-2-methoxy-4-(phenylmethoxymethyl)-3,6-dioxabicyclo[3.1.0]hexane
CID 11817210
(1S,2R,4S,5R,6S)-2-methoxy-4-methyl-5-phenylmethoxy-3,7-dioxabicyclo[4.1.0]heptane
CID 14052141
(1R,2S,4R,5R)-2-methoxy-4-(phenylmethoxymethyl)-3,6-dioxabicyclo[3.1.0]hexane
CID 23268427

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4R,5R)-2-[(2-bromophenyl)methoxy]-4-methoxy-6,8-dioxabicyclo[3.2.1]octane?
The IUPAC name of (1R,2S,4R,5R)-2-[(2-bromophenyl)methoxy]-4-methoxy-6,8-dioxabicyclo[3.2.1]octane (CID 67930738) is (1R,2S,4R,5R)-2-[(2-bromophenyl)methoxy]-4-methoxy-6,8-dioxabicyclo[3.2.1]octane.
What is the SMILES notation for (1R,2S,4R,5R)-2-[(2-bromophenyl)methoxy]-4-methoxy-6,8-dioxabicyclo[3.2.1]octane?
The canonical SMILES for (1R,2S,4R,5R)-2-[(2-bromophenyl)methoxy]-4-methoxy-6,8-dioxabicyclo[3.2.1]octane is CO[C@@H]1C[C@H](OCc2ccccc2Br)[C@H]2CO[C@@H]1O2.
What is the InChIKey of (1R,2S,4R,5R)-2-[(2-bromophenyl)methoxy]-4-methoxy-6,8-dioxabicyclo[3.2.1]octane?
The InChIKey is CFRDTAXLNSVWFA-REWJHTLYSA-N. The full InChI is InChI=1S/C14H17BrO4/c1-16-12-6-11(13-8-18-14(12)19-13)17-7-9-4-2-3-5-10(9)15/h2-5,11-14H,6-8H2,1H3/t11-,12+,13+,14+/m0/s1.
What are the key properties of (1R,2S,4R,5R)-2-[(2-bromophenyl)methoxy]-4-methoxy-6,8-dioxabicyclo[3.2.1]octane?
(1R,2S,4R,5R)-2-[(2-bromophenyl)methoxy]-4-methoxy-6,8-dioxabicyclo[3.2.1]octane has a molecular weight of 329.19 g/mol, XLogP of 2.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4R,5R)-2-[(2-bromophenyl)methoxy]-4-methoxy-6,8-dioxabicyclo[3.2.1]octane is sourced from PubChem (CID 67930738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).