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

C22H29NO6 — CID 89260911

IUPAC(2S,3R,4R,5S,6R)-2-[4-amino-3-[(4-ethylphenyl)methyl]-5-methoxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)C3O)cc(OC)c2N)cc1
InChIInChI=1S/C22H29NO6/c1-3-12-4-6-13(7-5-12)8-14-9-15(10-16(28-2)18(14)23)22-21(27)20(26)19(25)17(11-24)29-22/h4-7,9-10,17,19-22,24-27H,3,8,11,23H2,1-2H3/t17-,19-,20+,21?,22+/m1/s1
InChIKeyGTSQALQTYTXUFF-LAJURYSTSA-N
MW403.48 g/mol
LogP0.95
Rot. Bonds6

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

(2S,3R,4R,5S,6R)-2-[4-amino-3-[(4-ethylphenyl)methyl]-5-methoxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 89260911) has the molecular formula C22H29NO6 and a molecular weight of 403.48 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-[4-amino-3-[(4-ethylphenyl)methyl]-5-methoxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-2-[4-amino-3-[(4-ethylphenyl)methyl]-5-methoxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID89260911
Molecular FormulaC22H29NO6
Molecular Weight403.48 g/mol
Exact Mass403.20
IUPAC Name(2S,3R,4R,5S,6R)-2-[4-amino-3-[(4-ethylphenyl)methyl]-5-methoxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)C3O)cc(OC)c2N)cc1
InChIInChI=1S/C22H29NO6/c1-3-12-4-6-13(7-5-12)8-14-9-15(10-16(28-2)18(14)23)22-21(27)20(26)19(25)17(11-24)29-22/h4-7,9-10,17,19-22,24-27H,3,8,11,23H2,1-2H3/t17-,19-,20+,21?,22+/m1/s1
InChIKeyGTSQALQTYTXUFF-LAJURYSTSA-N
XLogP0.95
TPSA125.40 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 50.95
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,5S,6R)-2-[4-amino-3-[(4-cyclopropylphenyl)methyl]-5-hydroxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 89261047
(2S,3R,4R,5S,6R)-2-[3-[(4-ethylphenyl)methyl]-4-ethynylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 139468409
(2R,3S,4R,5S,6R)-2-(4-bromo-3-methoxyphenyl)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71730535
2-(4-bromo-3-methoxyphenyl)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 78161852
(2S,3R,4R,5S,6R)-2-[4-amino-3-[(4-ethylsulfonylphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 89322171
(2R,3R,4S,5S,6R)-2-[4-[(4-ethylphenyl)methyl]-5-methylthiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 53472875
(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-amino-3-[(4-ethyl-2,6-difluorophenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 89261051
(2S,3R,4S,5S,6R)-2-[2-[(4-ethylphenyl)methyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10109940
(2R,3R,4S,5S,6R)-2-[2-[(4-ethylphenyl)methyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 69014613
(2S,3R,4R,5S,6R)-2-[5-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)-4-ethyl-2-methoxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 134498374
2-[4-chloro-3-[[4-(C-ethyl-N-methoxycarbonimidoyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 78089441

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-2-[4-amino-3-[(4-ethylphenyl)methyl]-5-methoxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S,6R)-2-[4-amino-3-[(4-ethylphenyl)methyl]-5-methoxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 89260911) is (2S,3R,4R,5S,6R)-2-[4-amino-3-[(4-ethylphenyl)methyl]-5-methoxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5S,6R)-2-[4-amino-3-[(4-ethylphenyl)methyl]-5-methoxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S,6R)-2-[4-amino-3-[(4-ethylphenyl)methyl]-5-methoxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is CCc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)C3O)cc(OC)c2N)cc1.
What is the InChIKey of (2S,3R,4R,5S,6R)-2-[4-amino-3-[(4-ethylphenyl)methyl]-5-methoxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is GTSQALQTYTXUFF-LAJURYSTSA-N. The full InChI is InChI=1S/C22H29NO6/c1-3-12-4-6-13(7-5-12)8-14-9-15(10-16(28-2)18(14)23)22-21(27)20(26)19(25)17(11-24)29-22/h4-7,9-10,17,19-22,24-27H,3,8,11,23H2,1-2H3/t17-,19-,20+,21?,22+/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-2-[4-amino-3-[(4-ethylphenyl)methyl]-5-methoxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4R,5S,6R)-2-[4-amino-3-[(4-ethylphenyl)methyl]-5-methoxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 403.48 g/mol, XLogP of 0.95, 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-ethylphenyl)methyl]-5-methoxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 89260911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).