2-phenylethyl-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]azanium

C14H22NO4+ — CID 7081010

IUPAC2-phenylethyl-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]azanium
SMILESC[C@H]1O[C@@H]([NH2+]CCc2ccccc2)[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C14H21NO4/c1-9-11(16)12(17)13(18)14(19-9)15-8-7-10-5-3-2-4-6-10/h2-6,9,11-18H,7-8H2,1H3/p+1/t9-,11-,12+,13+,14-/m1/s1
InChIKeyWEASWRDFMRNHED-QKGWFMCXSA-O
MW268.33 g/mol
LogP-1.38
Rot. Bonds4

About 2-phenylethyl-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]azanium

2-phenylethyl-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]azanium (PubChem CID 7081010) has the molecular formula C14H22NO4+ and a molecular weight of 268.33 g/mol. Its IUPAC name is 2-phenylethyl-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]azanium.

Molecular Properties

Compound Name2-phenylethyl-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]azanium
PubChem CID7081010
Molecular FormulaC14H22NO4+
Molecular Weight268.33 g/mol
Exact Mass268.15
IUPAC Name2-phenylethyl-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]azanium
SMILESC[C@H]1O[C@@H]([NH2+]CCc2ccccc2)[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C14H21NO4/c1-9-11(16)12(17)13(18)14(19-9)15-8-7-10-5-3-2-4-6-10/h2-6,9,11-18H,7-8H2,1H3/p+1/t9-,11-,12+,13+,14-/m1/s1
InChIKeyWEASWRDFMRNHED-QKGWFMCXSA-O
XLogP-1.38
TPSA86.53 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.33
LogP ≤ 5-1.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 2-phenylethyl-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]azanium with MolForge

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Launch Full Analysis

Related Compounds

2-methyl-6-(2-phenylethyl)oxane-3,4,5-triol
CID 90704833
(3S,4S,6S)-2-methyl-6-(3-phenylpropyl)oxane-3,4,5-triol
CID 90823416
(2R,3R,4S,5S,6R)-2-methyl-6-(2-phenylethylamino)oxane-3,4,5-triol
CID 7081007
(2S,3R,4S,5S,6R)-2-[(2-benzylphenyl)methyl]-6-methyloxane-3,4,5-triol
CID 71016764
(2R,3R,4S,5R,6R)-2-methyl-6-phenylmethoxyoxane-3,4,5-triol
CID 102303729
(2R,3R,4S,5S,6R)-2-benzylsulfanyl-6-methyloxane-3,4,5-triol
CID 21310490
(2S,3S,5S)-2,6-dimethyl-4-phenylmethoxyoxane-3,5-diol
CID 167585367
(2R,3R,5S)-2,6-dimethyloxane-3,4,5-triol
CID 90181496
(2S,3R,4S,5S,6R)-2-(3-benzylphenyl)-6-methyloxane-3,4,5-triol
CID 58422835
(2S,4R,5R)-2-methyl-5-phenyloxolane-3,4-diol
CID 88976580
1-phenyl-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]ethanone
CID 46240977
(2R,3S,4S,5S,6S)-2-methyl-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-phenylmethoxyoxan-2-yl]methoxy]oxane-3,4,5-triol
CID 162995015

Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]azanium?
The IUPAC name of 2-phenylethyl-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]azanium (CID 7081010) is 2-phenylethyl-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]azanium.
What is the SMILES notation for 2-phenylethyl-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]azanium?
The canonical SMILES for 2-phenylethyl-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]azanium is C[C@H]1O[C@@H]([NH2+]CCc2ccccc2)[C@@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of 2-phenylethyl-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]azanium?
The InChIKey is WEASWRDFMRNHED-QKGWFMCXSA-O. The full InChI is InChI=1S/C14H21NO4/c1-9-11(16)12(17)13(18)14(19-9)15-8-7-10-5-3-2-4-6-10/h2-6,9,11-18H,7-8H2,1H3/p+1/t9-,11-,12+,13+,14-/m1/s1.
What are the key properties of 2-phenylethyl-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]azanium?
2-phenylethyl-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]azanium has a molecular weight of 268.33 g/mol, XLogP of -1.38, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]azanium is sourced from PubChem (CID 7081010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).