(3R,4S,5R,6R)-2-(4-aminophenoxy)-6-methyloxane-3,4,5-triol

C12H17NO5 — CID 22887138

IUPAC(3R,4S,5R,6R)-2-(4-aminophenoxy)-6-methyloxane-3,4,5-triol
SMILESC[C@H]1OC(Oc2ccc(N)cc2)[C@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C12H17NO5/c1-6-9(14)10(15)11(16)12(17-6)18-8-4-2-7(13)3-5-8/h2-6,9-12,14-16H,13H2,1H3/t6-,9+,10+,11-,12?/m1/s1
InChIKeyCITVZWPAGDTXQI-QTKPNUEZSA-N
MW255.27 g/mol
LogP-0.52
Rot. Bonds2

About (3R,4S,5R,6R)-2-(4-aminophenoxy)-6-methyloxane-3,4,5-triol

(3R,4S,5R,6R)-2-(4-aminophenoxy)-6-methyloxane-3,4,5-triol (PubChem CID 22887138) has the molecular formula C12H17NO5 and a molecular weight of 255.27 g/mol. Its IUPAC name is (3R,4S,5R,6R)-2-(4-aminophenoxy)-6-methyloxane-3,4,5-triol.

Molecular Properties

Compound Name(3R,4S,5R,6R)-2-(4-aminophenoxy)-6-methyloxane-3,4,5-triol
PubChem CID22887138
Molecular FormulaC12H17NO5
Molecular Weight255.27 g/mol
Exact Mass255.11
IUPAC Name(3R,4S,5R,6R)-2-(4-aminophenoxy)-6-methyloxane-3,4,5-triol
SMILESC[C@H]1OC(Oc2ccc(N)cc2)[C@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C12H17NO5/c1-6-9(14)10(15)11(16)12(17-6)18-8-4-2-7(13)3-5-8/h2-6,9-12,14-16H,13H2,1H3/t6-,9+,10+,11-,12?/m1/s1
InChIKeyCITVZWPAGDTXQI-QTKPNUEZSA-N
XLogP-0.52
TPSA105.17 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 5-0.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(2S,4S,5R)-2-(4-aminophenoxy)-6-methyloxane-3,4,5-triol
CID 90397338
(2S,3S,4R,5S,6S)-2-[(2S,3R,4S,5R,6R)-2-(4-aminophenoxy)-4,5-dihydroxy-6-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol
CID 165342851
(2S,3R,4R,5R,6S)-2-methyl-6-phenoxyoxane-3,4,5-triol
CID 23260821
(2S,3S,4S,5R)-2-(4-aminophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 66509217
(2R,3S,4S,5R,6S)-2-methyl-6-naphthalen-2-yloxyoxane-3,4,5-triol
CID 70423930
(2R,3S,4S,5R,6S)-2-methyl-6-[4-[2-(methylamino)ethyl]phenoxy]oxane-3,4,5-triol
CID 163037828
(E)-3-[4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]prop-2-enoic acid
CID 101375971
(2S,3R,4R,5S)-2-(4-aminophenoxy)oxane-3,4,5-triol
CID 688371
(2S,3R,4R,5R,6R)-2-(4-aminophenoxy)-5-methoxy-6-(methoxymethyl)oxane-3,4-diol
CID 54434556
(4S,5R,6R)-2-[(3R,5R)-6-(4-aminophenoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 126968675
(2S,3R,4R,5R,6R)-2-methyl-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-(2-hydroxyethyl)phenoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol
CID 132533502
(2R,3R,4R,5R,6R)-2-methyl-6-[[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxy-3-methoxyphenoxy)oxan-2-yl]methoxy]oxane-3,4,5-triol
CID 163049795

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R,6R)-2-(4-aminophenoxy)-6-methyloxane-3,4,5-triol?
The IUPAC name of (3R,4S,5R,6R)-2-(4-aminophenoxy)-6-methyloxane-3,4,5-triol (CID 22887138) is (3R,4S,5R,6R)-2-(4-aminophenoxy)-6-methyloxane-3,4,5-triol.
What is the SMILES notation for (3R,4S,5R,6R)-2-(4-aminophenoxy)-6-methyloxane-3,4,5-triol?
The canonical SMILES for (3R,4S,5R,6R)-2-(4-aminophenoxy)-6-methyloxane-3,4,5-triol is C[C@H]1OC(Oc2ccc(N)cc2)[C@H](O)[C@@H](O)[C@H]1O.
What is the InChIKey of (3R,4S,5R,6R)-2-(4-aminophenoxy)-6-methyloxane-3,4,5-triol?
The InChIKey is CITVZWPAGDTXQI-QTKPNUEZSA-N. The full InChI is InChI=1S/C12H17NO5/c1-6-9(14)10(15)11(16)12(17-6)18-8-4-2-7(13)3-5-8/h2-6,9-12,14-16H,13H2,1H3/t6-,9+,10+,11-,12?/m1/s1.
What are the key properties of (3R,4S,5R,6R)-2-(4-aminophenoxy)-6-methyloxane-3,4,5-triol?
(3R,4S,5R,6R)-2-(4-aminophenoxy)-6-methyloxane-3,4,5-triol has a molecular weight of 255.27 g/mol, XLogP of -0.52, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R,6R)-2-(4-aminophenoxy)-6-methyloxane-3,4,5-triol is sourced from PubChem (CID 22887138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).