(2S,3R,4S,5S,6R)-2-methoxy-6-[[4-(4-methoxyphenyl)butylamino]methyl]oxane-3,4,5-triol

C18H29NO6 — CID 67800092

IUPAC(2S,3R,4S,5S,6R)-2-methoxy-6-[[4-(4-methoxyphenyl)butylamino]methyl]oxane-3,4,5-triol
SMILESCOc1ccc(CCCCNC[C@H]2O[C@H](OC)[C@H](O)[C@@H](O)[C@@H]2O)cc1
InChIInChI=1S/C18H29NO6/c1-23-13-8-6-12(7-9-13)5-3-4-10-19-11-14-15(20)16(21)17(22)18(24-2)25-14/h6-9,14-22H,3-5,10-11H2,1-2H3/t14-,15-,16+,17-,18+/m1/s1
InChIKeyOKWKIVZMTNIJOD-SFFUCWETSA-N
MW355.43 g/mol
LogP0.06
Rot. Bonds9

About (2S,3R,4S,5S,6R)-2-methoxy-6-[[4-(4-methoxyphenyl)butylamino]methyl]oxane-3,4,5-triol

(2S,3R,4S,5S,6R)-2-methoxy-6-[[4-(4-methoxyphenyl)butylamino]methyl]oxane-3,4,5-triol (PubChem CID 67800092) has the molecular formula C18H29NO6 and a molecular weight of 355.43 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-2-methoxy-6-[[4-(4-methoxyphenyl)butylamino]methyl]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5S,6R)-2-methoxy-6-[[4-(4-methoxyphenyl)butylamino]methyl]oxane-3,4,5-triol
PubChem CID67800092
Molecular FormulaC18H29NO6
Molecular Weight355.43 g/mol
Exact Mass355.20
IUPAC Name(2S,3R,4S,5S,6R)-2-methoxy-6-[[4-(4-methoxyphenyl)butylamino]methyl]oxane-3,4,5-triol
SMILESCOc1ccc(CCCCNC[C@H]2O[C@H](OC)[C@H](O)[C@@H](O)[C@@H]2O)cc1
InChIInChI=1S/C18H29NO6/c1-23-13-8-6-12(7-9-13)5-3-4-10-19-11-14-15(20)16(21)17(22)18(24-2)25-14/h6-9,14-22H,3-5,10-11H2,1-2H3/t14-,15-,16+,17-,18+/m1/s1
InChIKeyOKWKIVZMTNIJOD-SFFUCWETSA-N
XLogP0.06
TPSA100.41 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 50.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S,3R,4S,5S,6R)-2-methoxy-6-[[4-(4-methoxyphenyl)butylamino]methyl]oxane-3,4,5-triol with MolForge

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Related Compounds

2-(hydroxymethyl)-6-[2-[(4-methoxyphenyl)methylamino]ethoxy]oxane-3,4,5-triol
CID 146735029
(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;1-methoxy-4-[3-[3-(4-methoxyphenyl)propoxy]propyl]benzene
CID 69135577
(2R,3S,4S,5R,6R)-2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[2-(4-methoxyphenyl)ethoxy]oxane-3,4,5-triol
CID 172883416
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2S)-4-(4-methoxyphenyl)butan-2-yl]oxyoxane-3,4,5-triol
CID 163023141
2-[2-(4-methoxyphenyl)ethoxy]-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-triol
CID 71262891
(3S,4R,6S)-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxane-3,4,5-triol
CID 146852325
(3S,5S,6S)-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxane-3,4,5-triol
CID 90056515
4-methoxy-N-[2-(4-methoxyphenyl)ethyl]butan-1-amine
CID 65447103
3-[[2-(4-methoxyphenyl)ethylamino]methyl]cyclobutan-1-ol
CID 66005906
4-[[2-(4-methoxyphenyl)ethylamino]methyl]cyclohexan-1-ol
CID 106133202
(2S,3S,4S,5S,6R)-2-methoxy-6-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxane-3,4,5-triol
CID 10994273
N-[(3-chlorocyclobutyl)methyl]-2-(4-methoxyphenyl)ethanamine
CID 66006279

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6R)-2-methoxy-6-[[4-(4-methoxyphenyl)butylamino]methyl]oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5S,6R)-2-methoxy-6-[[4-(4-methoxyphenyl)butylamino]methyl]oxane-3,4,5-triol (CID 67800092) is (2S,3R,4S,5S,6R)-2-methoxy-6-[[4-(4-methoxyphenyl)butylamino]methyl]oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5S,6R)-2-methoxy-6-[[4-(4-methoxyphenyl)butylamino]methyl]oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5S,6R)-2-methoxy-6-[[4-(4-methoxyphenyl)butylamino]methyl]oxane-3,4,5-triol is COc1ccc(CCCCNC[C@H]2O[C@H](OC)[C@H](O)[C@@H](O)[C@@H]2O)cc1.
What is the InChIKey of (2S,3R,4S,5S,6R)-2-methoxy-6-[[4-(4-methoxyphenyl)butylamino]methyl]oxane-3,4,5-triol?
The InChIKey is OKWKIVZMTNIJOD-SFFUCWETSA-N. The full InChI is InChI=1S/C18H29NO6/c1-23-13-8-6-12(7-9-13)5-3-4-10-19-11-14-15(20)16(21)17(22)18(24-2)25-14/h6-9,14-22H,3-5,10-11H2,1-2H3/t14-,15-,16+,17-,18+/m1/s1.
What are the key properties of (2S,3R,4S,5S,6R)-2-methoxy-6-[[4-(4-methoxyphenyl)butylamino]methyl]oxane-3,4,5-triol?
(2S,3R,4S,5S,6R)-2-methoxy-6-[[4-(4-methoxyphenyl)butylamino]methyl]oxane-3,4,5-triol has a molecular weight of 355.43 g/mol, XLogP of 0.06, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S,6R)-2-methoxy-6-[[4-(4-methoxyphenyl)butylamino]methyl]oxane-3,4,5-triol is sourced from PubChem (CID 67800092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).