(2S,3R,4R,5S,6R)-2-[4-amino-3-[(4-cyclohexyloxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol

C25H33NO6 — CID 89261022

IUPAC(2S,3R,4R,5S,6R)-2-[4-amino-3-[(4-cyclohexyloxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESNc1ccc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc(OC2CCCCC2)cc1
InChIInChI=1S/C25H33NO6/c26-20-11-8-16(25-24(30)23(29)22(28)21(14-27)32-25)13-17(20)12-15-6-9-19(10-7-15)31-18-4-2-1-3-5-18/h6-11,13,18,21-25,27-30H,1-5,12,14,26H2/t21-,22-,23+,24-,25+/m1/s1
InChIKeyJMNDBRJDPUQLAM-RXFVIIJJSA-N
MW443.54 g/mol
LogP2.09
Rot. Bonds6

About (2S,3R,4R,5S,6R)-2-[4-amino-3-[(4-cyclohexyloxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4R,5S,6R)-2-[4-amino-3-[(4-cyclohexyloxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 89261022) has the molecular formula C25H33NO6 and a molecular weight of 443.54 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-[4-amino-3-[(4-cyclohexyloxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-2-[4-amino-3-[(4-cyclohexyloxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID89261022
Molecular FormulaC25H33NO6
Molecular Weight443.54 g/mol
Exact Mass443.23
IUPAC Name(2S,3R,4R,5S,6R)-2-[4-amino-3-[(4-cyclohexyloxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESNc1ccc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc(OC2CCCCC2)cc1
InChIInChI=1S/C25H33NO6/c26-20-11-8-16(25-24(30)23(29)22(28)21(14-27)32-25)13-17(20)12-15-6-9-19(10-7-15)31-18-4-2-1-3-5-18/h6-11,13,18,21-25,27-30H,1-5,12,14,26H2/t21-,22-,23+,24-,25+/m1/s1
InChIKeyJMNDBRJDPUQLAM-RXFVIIJJSA-N
XLogP2.09
TPSA125.40 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.54
LogP ≤ 52.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R,4R,5S,6R)-2-[3-[(4-cyclohexyloxyphenyl)methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;hydrate
CID 143419862
(2S,3R,4R,5S,6R)-2-[4-amino-3-[(4-ethynylphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 89067443
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-(2-cyclohexyloxyethoxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 56683501
(3R,4R,5S,6R)-2-[3-[[4-(3-bicyclo[3.1.0]hexanyloxy)phenyl]methyl]-4-chlorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71498872
(3R,4R,5S,6R)-2-[4-chloro-3-[(4-cyclopentyloxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;3-methoxyoxolane
CID 157117992
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[(1R,2R)-2-hydroxycyclopentyl]oxyphenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 15953794
(2S,3R,4R,5S,6R)-2-[3-[[4-[(1R)-3-hydroxycyclopentyl]oxyphenyl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 143419856
(2R,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 91827936
(2S,3R,5S,6R)-2-[4-chloro-3-[[4-(oxolan-3-yloxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71085532
2-(hydroxymethyl)-6-[4-methyl-3-[[4-(oxolan-3-yloxy)phenyl]methyl]phenyl]oxane-3,4,5-triol
CID 73065509
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-iodo-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]oxane-3,4,5-triol
CID 151697058
(2R,3S,5R,6S)-2-(hydroxymethyl)-6-[4-methyl-3-[[4-(oxolan-3-yloxy)phenyl]methyl]phenyl]oxane-3,4,5-triol
CID 71085530

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-2-[4-amino-3-[(4-cyclohexyloxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S,6R)-2-[4-amino-3-[(4-cyclohexyloxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 89261022) is (2S,3R,4R,5S,6R)-2-[4-amino-3-[(4-cyclohexyloxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5S,6R)-2-[4-amino-3-[(4-cyclohexyloxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S,6R)-2-[4-amino-3-[(4-cyclohexyloxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is Nc1ccc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc(OC2CCCCC2)cc1.
What is the InChIKey of (2S,3R,4R,5S,6R)-2-[4-amino-3-[(4-cyclohexyloxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is JMNDBRJDPUQLAM-RXFVIIJJSA-N. The full InChI is InChI=1S/C25H33NO6/c26-20-11-8-16(25-24(30)23(29)22(28)21(14-27)32-25)13-17(20)12-15-6-9-19(10-7-15)31-18-4-2-1-3-5-18/h6-11,13,18,21-25,27-30H,1-5,12,14,26H2/t21-,22-,23+,24-,25+/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-2-[4-amino-3-[(4-cyclohexyloxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4R,5S,6R)-2-[4-amino-3-[(4-cyclohexyloxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 443.54 g/mol, XLogP of 2.09, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S,6R)-2-[4-amino-3-[(4-cyclohexyloxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 89261022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).