(1R,2S,4R,5R)-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-4-amine

C13H17NO3 — CID 67930816

IUPAC(1R,2S,4R,5R)-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-4-amine
SMILESN[C@@H]1C[C@H](OCc2ccccc2)[C@H]2CO[C@@H]1O2
InChIInChI=1S/C13H17NO3/c14-10-6-11(12-8-16-13(10)17-12)15-7-9-4-2-1-3-5-9/h1-5,10-13H,6-8,14H2/t10-,11+,12-,13-/m1/s1
InChIKeyACFSTIKZEVNYKP-YVECIDJPSA-N
MW235.28 g/mol
LogP1.04
Rot. Bonds3

About (1R,2S,4R,5R)-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-4-amine

(1R,2S,4R,5R)-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-4-amine (PubChem CID 67930816) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is (1R,2S,4R,5R)-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-4-amine.

Molecular Properties

Compound Name(1R,2S,4R,5R)-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-4-amine
PubChem CID67930816
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name(1R,2S,4R,5R)-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-4-amine
SMILESN[C@@H]1C[C@H](OCc2ccccc2)[C@H]2CO[C@@H]1O2
InChIInChI=1S/C13H17NO3/c14-10-6-11(12-8-16-13(10)17-12)15-7-9-4-2-1-3-5-9/h1-5,10-13H,6-8,14H2/t10-,11+,12-,13-/m1/s1
InChIKeyACFSTIKZEVNYKP-YVECIDJPSA-N
XLogP1.04
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1R,2S,4R,5R)-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-4-amine with MolForge

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Launch Full Analysis

Related Compounds

4-methoxy-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octane
CID 14850336
(1R,2S,3S,4R,5R)-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
CID 12905001
(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
(1S,2R,3S,4R,5R)-3-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octane-2,4-diol
CID 99123038
(1R,2R,4R,5S,6R)-5-phenylmethoxy-3,8,9-trioxatricyclo[4.2.1.02,4]nonane
CID 10900554
(1S,2S,4R,5R)-2,4-bis(phenylmethoxy)-8-oxabicyclo[3.2.1]octane
CID 71725331
(1S,2R,4R,5R)-2-[[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-6,8-dioxabicyclo[3.2.1]octan-4-ol
CID 11973331
(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine
CID 45361682
(1R,2R,3S,4R,5R)-4-chloro-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 10880183
benzyl-[(1R,2R,3R,4S,5R)-3-bromo-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-4-yl]azanium bromide
CID 11113661
3-phenylmethoxy-6-oxabicyclo[3.1.0]hexane
CID 12882576

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4R,5R)-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-4-amine?
The IUPAC name of (1R,2S,4R,5R)-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-4-amine (CID 67930816) is (1R,2S,4R,5R)-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-4-amine.
What is the SMILES notation for (1R,2S,4R,5R)-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-4-amine?
The canonical SMILES for (1R,2S,4R,5R)-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-4-amine is N[C@@H]1C[C@H](OCc2ccccc2)[C@H]2CO[C@@H]1O2.
What is the InChIKey of (1R,2S,4R,5R)-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-4-amine?
The InChIKey is ACFSTIKZEVNYKP-YVECIDJPSA-N. The full InChI is InChI=1S/C13H17NO3/c14-10-6-11(12-8-16-13(10)17-12)15-7-9-4-2-1-3-5-9/h1-5,10-13H,6-8,14H2/t10-,11+,12-,13-/m1/s1.
What are the key properties of (1R,2S,4R,5R)-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-4-amine?
(1R,2S,4R,5R)-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-4-amine has a molecular weight of 235.28 g/mol, XLogP of 1.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4R,5R)-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-4-amine is sourced from PubChem (CID 67930816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).