benzyl-[(1R,2R,3R,4S,5R)-3-bromo-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-4-yl]azanium bromide

C20H23Br2NO3 — CID 11113661

IUPACbenzyl-[(1R,2R,3R,4S,5R)-3-bromo-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-4-yl]azanium bromide
SMILESBr[C@@H]1[C@@H]([NH2+]Cc2ccccc2)[C@@H]2OC[C@@H](O2)[C@H]1OCc1ccccc1.[Br-]
InChIInChI=1S/C20H22BrNO3.BrH/c21-17-18(22-11-14-7-3-1-4-8-14)20-24-13-16(25-20)19(17)23-12-15-9-5-2-6-10-15;/h1-10,16-20,22H,11-13H2;1H/t16-,17-,18-,19-,20-;/m1./s1
InChIKeyCWKXQQKWOIGUFA-RTBQAPNASA-N
MW485.22 g/mol
LogP-0.77
Rot. Bonds6

About benzyl-[(1R,2R,3R,4S,5R)-3-bromo-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-4-yl]azanium bromide

benzyl-[(1R,2R,3R,4S,5R)-3-bromo-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-4-yl]azanium bromide (PubChem CID 11113661) has the molecular formula C20H23Br2NO3 and a molecular weight of 485.22 g/mol. Its IUPAC name is benzyl-[(1R,2R,3R,4S,5R)-3-bromo-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-4-yl]azanium bromide.

Molecular Properties

Compound Namebenzyl-[(1R,2R,3R,4S,5R)-3-bromo-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-4-yl]azanium bromide
PubChem CID11113661
Molecular FormulaC20H23Br2NO3
Molecular Weight485.22 g/mol
Exact Mass483.00
IUPAC Namebenzyl-[(1R,2R,3R,4S,5R)-3-bromo-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-4-yl]azanium bromide
SMILESBr[C@@H]1[C@@H]([NH2+]Cc2ccccc2)[C@@H]2OC[C@@H](O2)[C@H]1OCc1ccccc1.[Br-]
InChIInChI=1S/C20H22BrNO3.BrH/c21-17-18(22-11-14-7-3-1-4-8-14)20-24-13-16(25-20)19(17)23-12-15-9-5-2-6-10-15;/h1-10,16-20,22H,11-13H2;1H/t16-,17-,18-,19-,20-;/m1./s1
InChIKeyCWKXQQKWOIGUFA-RTBQAPNASA-N
XLogP-0.77
TPSA44.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.22
LogP ≤ 5-0.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze benzyl-[(1R,2R,3R,4S,5R)-3-bromo-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-4-yl]azanium bromide with MolForge

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Related Compounds

(2R,4R,6R)-5-phenylmethoxy-3,8,9-trioxatricyclo[4.2.1.02,4]nonane
CID 88623037
(1S,2S,4S,6S)-5-phenylmethoxy-3,8,9-trioxatricyclo[4.2.1.02,4]nonane
CID 170910139
(1R,2R,4R,5S,6R)-5-phenylmethoxy-3,8,9-trioxatricyclo[4.2.1.02,4]nonane
CID 10900554
(1R,2R,3S,4R,5R)-4-chloro-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 10880183
(1R,2S,3S,4R,5R)-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
CID 12905001
(1S,2R,3S,4R,5R)-3-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octane-2,4-diol
CID 99123038
(1R,2S,4R,5R)-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-4-amine
CID 67930816
2,4-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane-3-carbaldehyde
CID 123219168
2-methoxy-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 74021074
(1S,2R,4S,5S,6R)-3-benzyl-5-phenylmethoxy-7,9-dioxa-3-azatricyclo[4.2.1.02,4]nonane
CID 100925390
(1R,2R,3R,4S)-3-fluoro-4-methoxy-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octane
CID 70384779
(1S,4R,5R,6R)-3-benzyl-5-phenylmethoxy-7,9-dioxa-3-azatricyclo[4.2.1.02,4]nonane
CID 11198091

Frequently Asked Questions

What is the IUPAC name of benzyl-[(1R,2R,3R,4S,5R)-3-bromo-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-4-yl]azanium bromide?
The IUPAC name of benzyl-[(1R,2R,3R,4S,5R)-3-bromo-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-4-yl]azanium bromide (CID 11113661) is benzyl-[(1R,2R,3R,4S,5R)-3-bromo-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-4-yl]azanium bromide.
What is the SMILES notation for benzyl-[(1R,2R,3R,4S,5R)-3-bromo-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-4-yl]azanium bromide?
The canonical SMILES for benzyl-[(1R,2R,3R,4S,5R)-3-bromo-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-4-yl]azanium bromide is Br[C@@H]1[C@@H]([NH2+]Cc2ccccc2)[C@@H]2OC[C@@H](O2)[C@H]1OCc1ccccc1.[Br-].
What is the InChIKey of benzyl-[(1R,2R,3R,4S,5R)-3-bromo-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-4-yl]azanium bromide?
The InChIKey is CWKXQQKWOIGUFA-RTBQAPNASA-N. The full InChI is InChI=1S/C20H22BrNO3.BrH/c21-17-18(22-11-14-7-3-1-4-8-14)20-24-13-16(25-20)19(17)23-12-15-9-5-2-6-10-15;/h1-10,16-20,22H,11-13H2;1H/t16-,17-,18-,19-,20-;/m1./s1.
What are the key properties of benzyl-[(1R,2R,3R,4S,5R)-3-bromo-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-4-yl]azanium bromide?
benzyl-[(1R,2R,3R,4S,5R)-3-bromo-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-4-yl]azanium bromide has a molecular weight of 485.22 g/mol, XLogP of -0.77, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[(1R,2R,3R,4S,5R)-3-bromo-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-4-yl]azanium bromide is sourced from PubChem (CID 11113661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).