(2R,3S,4R,5R,6S)-6-[5-amino-2-[(4-methoxyphenyl)methyl]phenoxy]-2-(hydroxymethyl)-3-methyloxane-3,4,5-triol

C21H27NO7 — CID 68986257

IUPAC(2R,3S,4R,5R,6S)-6-[5-amino-2-[(4-methoxyphenyl)methyl]phenoxy]-2-(hydroxymethyl)-3-methyloxane-3,4,5-triol
SMILESCOc1ccc(Cc2ccc(N)cc2O[C@@H]2O[C@H](CO)[C@@](C)(O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C21H27NO7/c1-21(26)17(11-23)29-20(18(24)19(21)25)28-16-10-14(22)6-5-13(16)9-12-3-7-15(27-2)8-4-12/h3-8,10,17-20,23-26H,9,11,22H2,1-2H3/t17-,18-,19-,20-,21-/m1/s1
InChIKeyIGRIXOFWQXIBHH-PFAUGDHASA-N
MW405.45 g/mol
LogP0.44
Rot. Bonds6

About (2R,3S,4R,5R,6S)-6-[5-amino-2-[(4-methoxyphenyl)methyl]phenoxy]-2-(hydroxymethyl)-3-methyloxane-3,4,5-triol

(2R,3S,4R,5R,6S)-6-[5-amino-2-[(4-methoxyphenyl)methyl]phenoxy]-2-(hydroxymethyl)-3-methyloxane-3,4,5-triol (PubChem CID 68986257) has the molecular formula C21H27NO7 and a molecular weight of 405.45 g/mol. Its IUPAC name is (2R,3S,4R,5R,6S)-6-[5-amino-2-[(4-methoxyphenyl)methyl]phenoxy]-2-(hydroxymethyl)-3-methyloxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4R,5R,6S)-6-[5-amino-2-[(4-methoxyphenyl)methyl]phenoxy]-2-(hydroxymethyl)-3-methyloxane-3,4,5-triol
PubChem CID68986257
Molecular FormulaC21H27NO7
Molecular Weight405.45 g/mol
Exact Mass405.18
IUPAC Name(2R,3S,4R,5R,6S)-6-[5-amino-2-[(4-methoxyphenyl)methyl]phenoxy]-2-(hydroxymethyl)-3-methyloxane-3,4,5-triol
SMILESCOc1ccc(Cc2ccc(N)cc2O[C@@H]2O[C@H](CO)[C@@](C)(O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C21H27NO7/c1-21(26)17(11-23)29-20(18(24)19(21)25)28-16-10-14(22)6-5-13(16)9-12-3-7-15(27-2)8-4-12/h3-8,10,17-20,23-26H,9,11,22H2,1-2H3/t17-,18-,19-,20-,21-/m1/s1
InChIKeyIGRIXOFWQXIBHH-PFAUGDHASA-N
XLogP0.44
TPSA134.63 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 50.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-[2-[(4-methoxyphenyl)methyl]phenoxy]-3-methyloxane-3,4,5-triol
CID 68989703
7-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxychromen-2-one
CID 10472287
2-[2-[(4-methoxyphenyl)methyl]phenoxy]-6-methyloxane-3,4,5-triol
CID 70981169
(2S,3R,4R,6R)-5,5-difluoro-2-[2-hydroxy-4-methoxy-5-[(4-methoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4-diol
CID 146249892
(3S)-2-(hydroxymethyl)-6-[2-[(4-methoxyphenyl)methyl]phenoxy]oxane-3,4-diol
CID 170396579
[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-[2-[(4-methoxyphenyl)methyl]phenoxy]oxan-2-yl]methyl propanoate
CID 91181002
3-(hydroxymethyl)-5-[2-[(4-methoxyphenyl)methyl]-5-methylphenoxy]cyclohexan-1-ol
CID 143173165
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2-[(4-methoxyphenyl)methyl]-3-methylphenoxy]oxane-3,4,5-triol
CID 67458021
4-benzyl-3-methoxyaniline
CID 22599955
4-[(4-methoxy-2-methylphenyl)methyl]aniline
CID 90158561
[(2R,3R,4S,5R,6S)-4,5-dibenzoyl-3,4,5-trihydroxy-2-(hydroxymethyl)-6-[2-[(4-methoxyphenyl)methyl]phenoxy]oxan-3-yl]-phenylmethanone
CID 69477950
ethyl [3,4,5-trihydroxy-6-[2-[(4-methoxyphenyl)methyl]phenoxy]oxan-2-yl]methyl carbonate
CID 22506569

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R,6S)-6-[5-amino-2-[(4-methoxyphenyl)methyl]phenoxy]-2-(hydroxymethyl)-3-methyloxane-3,4,5-triol?
The IUPAC name of (2R,3S,4R,5R,6S)-6-[5-amino-2-[(4-methoxyphenyl)methyl]phenoxy]-2-(hydroxymethyl)-3-methyloxane-3,4,5-triol (CID 68986257) is (2R,3S,4R,5R,6S)-6-[5-amino-2-[(4-methoxyphenyl)methyl]phenoxy]-2-(hydroxymethyl)-3-methyloxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4R,5R,6S)-6-[5-amino-2-[(4-methoxyphenyl)methyl]phenoxy]-2-(hydroxymethyl)-3-methyloxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4R,5R,6S)-6-[5-amino-2-[(4-methoxyphenyl)methyl]phenoxy]-2-(hydroxymethyl)-3-methyloxane-3,4,5-triol is COc1ccc(Cc2ccc(N)cc2O[C@@H]2O[C@H](CO)[C@@](C)(O)[C@H](O)[C@H]2O)cc1.
What is the InChIKey of (2R,3S,4R,5R,6S)-6-[5-amino-2-[(4-methoxyphenyl)methyl]phenoxy]-2-(hydroxymethyl)-3-methyloxane-3,4,5-triol?
The InChIKey is IGRIXOFWQXIBHH-PFAUGDHASA-N. The full InChI is InChI=1S/C21H27NO7/c1-21(26)17(11-23)29-20(18(24)19(21)25)28-16-10-14(22)6-5-13(16)9-12-3-7-15(27-2)8-4-12/h3-8,10,17-20,23-26H,9,11,22H2,1-2H3/t17-,18-,19-,20-,21-/m1/s1.
What are the key properties of (2R,3S,4R,5R,6S)-6-[5-amino-2-[(4-methoxyphenyl)methyl]phenoxy]-2-(hydroxymethyl)-3-methyloxane-3,4,5-triol?
(2R,3S,4R,5R,6S)-6-[5-amino-2-[(4-methoxyphenyl)methyl]phenoxy]-2-(hydroxymethyl)-3-methyloxane-3,4,5-triol has a molecular weight of 405.45 g/mol, XLogP of 0.44, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R,6S)-6-[5-amino-2-[(4-methoxyphenyl)methyl]phenoxy]-2-(hydroxymethyl)-3-methyloxane-3,4,5-triol is sourced from PubChem (CID 68986257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).