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

C21H27NO5 — CID 71017732

IUPAC(3R,5S)-2-[2-[(4-ethylphenyl)methyl]anilino]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCc1ccc(Cc2ccccc2NC2OC(CO)[C@@H](O)C(O)[C@H]2O)cc1
InChIInChI=1S/C21H27NO5/c1-2-13-7-9-14(10-8-13)11-15-5-3-4-6-16(15)22-21-20(26)19(25)18(24)17(12-23)27-21/h3-10,17-26H,2,11-12H2,1H3/t17?,18-,19?,20-,21?/m1/s1
InChIKeyNKBTTXGLUDZZEY-KWJZQVHHSA-N
MW373.45 g/mol
LogP1.05
Rot. Bonds6

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

(3R,5S)-2-[2-[(4-ethylphenyl)methyl]anilino]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 71017732) has the molecular formula C21H27NO5 and a molecular weight of 373.45 g/mol. Its IUPAC name is (3R,5S)-2-[2-[(4-ethylphenyl)methyl]anilino]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(3R,5S)-2-[2-[(4-ethylphenyl)methyl]anilino]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID71017732
Molecular FormulaC21H27NO5
Molecular Weight373.45 g/mol
Exact Mass373.19
IUPAC Name(3R,5S)-2-[2-[(4-ethylphenyl)methyl]anilino]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCc1ccc(Cc2ccccc2NC2OC(CO)[C@@H](O)C(O)[C@H]2O)cc1
InChIInChI=1S/C21H27NO5/c1-2-13-7-9-14(10-8-13)11-15-5-3-4-6-16(15)22-21-20(26)19(25)18(24)17(12-23)27-21/h3-10,17-26H,2,11-12H2,1H3/t17?,18-,19?,20-,21?/m1/s1
InChIKeyNKBTTXGLUDZZEY-KWJZQVHHSA-N
XLogP1.05
TPSA102.18 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 51.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

(2R,3R,4S,5S,6R)-2-[2-[(4-ethylphenyl)methyl]-4-(trifluoromethyl)anilino]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 11236048
(2R,3R,4S,5S,6R)-2-[2-[(4-ethylphenyl)methyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 69014613
(2S,3R,4S,5S,6R)-2-[2-[(4-ethylphenyl)methyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10109940
(2S,3R,4R,5R,6S)-2-anilino-6-(hydroxymethyl)oxane-3,4,5-triol
CID 6938933
(6R)-2-anilino-6-(hydroxymethyl)oxane-3,4,5-triol
CID 143582068
(2S,3S,4R,5S,6S)-2-[4,5-dimethyl-2-[[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]anilino]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 51443483
(2S,3S,4R,5S,6R)-2-(hydroxymethyl)-6-(2-nitroanilino)oxane-3,4,5-triol
CID 7065329
2-(hydroxymethyl)-6-(2-nitroanilino)oxane-3,4,5-triol
CID 2848943
(2S,3R,4S,5S,6R)-2-[2-[(4-ethylphenyl)methyl]-6-methylphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10293636
1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-[2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamoylamino]phenyl]urea
CID 122213600
bis((2S,3R,4S,5S,6R)-2-[3-[(4-ethylphenyl)methyl]indol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol);hydrate
CID 90283056
ethanol;(2R,3R,4S,5S,6R)-2-[3-[(4-ethylphenyl)methyl]indol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71473769

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-2-[2-[(4-ethylphenyl)methyl]anilino]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (3R,5S)-2-[2-[(4-ethylphenyl)methyl]anilino]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 71017732) is (3R,5S)-2-[2-[(4-ethylphenyl)methyl]anilino]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (3R,5S)-2-[2-[(4-ethylphenyl)methyl]anilino]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (3R,5S)-2-[2-[(4-ethylphenyl)methyl]anilino]-6-(hydroxymethyl)oxane-3,4,5-triol is CCc1ccc(Cc2ccccc2NC2OC(CO)[C@@H](O)C(O)[C@H]2O)cc1.
What is the InChIKey of (3R,5S)-2-[2-[(4-ethylphenyl)methyl]anilino]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is NKBTTXGLUDZZEY-KWJZQVHHSA-N. The full InChI is InChI=1S/C21H27NO5/c1-2-13-7-9-14(10-8-13)11-15-5-3-4-6-16(15)22-21-20(26)19(25)18(24)17(12-23)27-21/h3-10,17-26H,2,11-12H2,1H3/t17?,18-,19?,20-,21?/m1/s1.
What are the key properties of (3R,5S)-2-[2-[(4-ethylphenyl)methyl]anilino]-6-(hydroxymethyl)oxane-3,4,5-triol?
(3R,5S)-2-[2-[(4-ethylphenyl)methyl]anilino]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 373.45 g/mol, XLogP of 1.05, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-2-[2-[(4-ethylphenyl)methyl]anilino]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 71017732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).