(2S,4S,5S)-2-[4-(2-aminoethyl)phenoxy]-4-[(2S,5S)-3,5-dihydroxyoxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,5-diol

C19H29NO9 — CID 126497808

IUPAC(2S,4S,5S)-2-[4-(2-aminoethyl)phenoxy]-4-[(2S,5S)-3,5-dihydroxyoxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,5-diol
SMILESNCCc1ccc(O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC[C@@H](O)CC3O)C2O)cc1
InChIInChI=1S/C19H29NO9/c20-6-5-10-1-3-12(4-2-10)27-19-16(25)17(15(24)14(8-21)28-19)29-18-13(23)7-11(22)9-26-18/h1-4,11,13-19,21-25H,5-9,20H2/t11-,13?,14?,15-,16?,17-,18-,19+/m0/s1
InChIKeyQSQSAZOBDHPRAR-CSBZQFEGSA-N
MW415.44 g/mol
LogP-2.14
Rot. Bonds7

About (2S,4S,5S)-2-[4-(2-aminoethyl)phenoxy]-4-[(2S,5S)-3,5-dihydroxyoxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,5-diol

(2S,4S,5S)-2-[4-(2-aminoethyl)phenoxy]-4-[(2S,5S)-3,5-dihydroxyoxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,5-diol (PubChem CID 126497808) has the molecular formula C19H29NO9 and a molecular weight of 415.44 g/mol. Its IUPAC name is (2S,4S,5S)-2-[4-(2-aminoethyl)phenoxy]-4-[(2S,5S)-3,5-dihydroxyoxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,5-diol.

Molecular Properties

Compound Name(2S,4S,5S)-2-[4-(2-aminoethyl)phenoxy]-4-[(2S,5S)-3,5-dihydroxyoxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,5-diol
PubChem CID126497808
Molecular FormulaC19H29NO9
Molecular Weight415.44 g/mol
Exact Mass415.18
IUPAC Name(2S,4S,5S)-2-[4-(2-aminoethyl)phenoxy]-4-[(2S,5S)-3,5-dihydroxyoxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,5-diol
SMILESNCCc1ccc(O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC[C@@H](O)CC3O)C2O)cc1
InChIInChI=1S/C19H29NO9/c20-6-5-10-1-3-12(4-2-10)27-19-16(25)17(15(24)14(8-21)28-19)29-18-13(23)7-11(22)9-26-18/h1-4,11,13-19,21-25H,5-9,20H2/t11-,13?,14?,15-,16?,17-,18-,19+/m0/s1
InChIKeyQSQSAZOBDHPRAR-CSBZQFEGSA-N
XLogP-2.14
TPSA164.09 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.44
LogP ≤ 5-2.14
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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Related Compounds

N-[2-[4-[4-(3,5-dihydroxyoxan-2-yl)oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethyl]pentanamide
CID 161154911
(2R,3R,5S)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxyoxane-3,5-diol
CID 71070700
(2S,3R,4S,5R)-2-[(2R,3R,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxan-4-yl]oxyoxane-3,4,5-triol
CID 101001160
(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-phenoxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 101471944
(2R,3R,4S,5R)-2-(hydroxymethyl)-4-methoxy-6-(4-methoxyphenoxy)oxane-3,5-diol
CID 146660886
2-[3,5-dihydroxy-2-(hydroxymethyl)-6-(2-phenylethoxy)oxan-4-yl]oxyoxane-3,4,5-triol
CID 162919273
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-4-[[4-(3-hydroxypropyl)phenyl]methoxy]-6-phenoxyoxane-3,5-diol
CID 174389908
(2S,3R,4R,5S,6S)-2-(hydroxymethyl)-6-(4-propylphenoxy)oxane-3,4,5-triol
CID 124914124
(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,3S,4S,5R)-2-(4-aminophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 66509217
2-(4-aminophenoxy)-5-[3-hydroxy-6-(hydroxymethyl)-4,5-dimethoxyoxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4-diol
CID 18381352
2-(hydroxymethyl)-6-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxane-3,4,5-triol;methane
CID 159395031

Frequently Asked Questions

What is the IUPAC name of (2S,4S,5S)-2-[4-(2-aminoethyl)phenoxy]-4-[(2S,5S)-3,5-dihydroxyoxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,5-diol?
The IUPAC name of (2S,4S,5S)-2-[4-(2-aminoethyl)phenoxy]-4-[(2S,5S)-3,5-dihydroxyoxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,5-diol (CID 126497808) is (2S,4S,5S)-2-[4-(2-aminoethyl)phenoxy]-4-[(2S,5S)-3,5-dihydroxyoxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,5-diol.
What is the SMILES notation for (2S,4S,5S)-2-[4-(2-aminoethyl)phenoxy]-4-[(2S,5S)-3,5-dihydroxyoxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,5-diol?
The canonical SMILES for (2S,4S,5S)-2-[4-(2-aminoethyl)phenoxy]-4-[(2S,5S)-3,5-dihydroxyoxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,5-diol is NCCc1ccc(O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC[C@@H](O)CC3O)C2O)cc1.
What is the InChIKey of (2S,4S,5S)-2-[4-(2-aminoethyl)phenoxy]-4-[(2S,5S)-3,5-dihydroxyoxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,5-diol?
The InChIKey is QSQSAZOBDHPRAR-CSBZQFEGSA-N. The full InChI is InChI=1S/C19H29NO9/c20-6-5-10-1-3-12(4-2-10)27-19-16(25)17(15(24)14(8-21)28-19)29-18-13(23)7-11(22)9-26-18/h1-4,11,13-19,21-25H,5-9,20H2/t11-,13?,14?,15-,16?,17-,18-,19+/m0/s1.
What are the key properties of (2S,4S,5S)-2-[4-(2-aminoethyl)phenoxy]-4-[(2S,5S)-3,5-dihydroxyoxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,5-diol?
(2S,4S,5S)-2-[4-(2-aminoethyl)phenoxy]-4-[(2S,5S)-3,5-dihydroxyoxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,5-diol has a molecular weight of 415.44 g/mol, XLogP of -2.14, 7 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5S)-2-[4-(2-aminoethyl)phenoxy]-4-[(2S,5S)-3,5-dihydroxyoxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,5-diol is sourced from PubChem (CID 126497808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).