[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 4-[bis(3-hydroxypropyl)amino]benzoate

C19H29NO9 — CID 141148026

IUPAC[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 4-[bis(3-hydroxypropyl)amino]benzoate
SMILESO=C(OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(N(CCCO)CCCO)cc1
InChIInChI=1S/C19H29NO9/c21-9-1-7-20(8-2-10-22)13-5-3-12(4-6-13)18(27)29-19-17(26)16(25)15(24)14(11-23)28-19/h3-6,14-17,19,21-26H,1-2,7-11H2/t14-,15-,16+,17-,19?/m1/s1
InChIKeyDEHGBSOWCWYJHQ-YPEANGHVSA-N
MW415.44 g/mol
LogP-1.79
Rot. Bonds10

About [(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 4-[bis(3-hydroxypropyl)amino]benzoate

[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 4-[bis(3-hydroxypropyl)amino]benzoate (PubChem CID 141148026) has the molecular formula C19H29NO9 and a molecular weight of 415.44 g/mol. Its IUPAC name is [(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 4-[bis(3-hydroxypropyl)amino]benzoate.

Molecular Properties

Compound Name[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 4-[bis(3-hydroxypropyl)amino]benzoate
PubChem CID141148026
Molecular FormulaC19H29NO9
Molecular Weight415.44 g/mol
Exact Mass415.18
IUPAC Name[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 4-[bis(3-hydroxypropyl)amino]benzoate
SMILESO=C(OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(N(CCCO)CCCO)cc1
InChIInChI=1S/C19H29NO9/c21-9-1-7-20(8-2-10-22)13-5-3-12(4-6-13)18(27)29-19-17(26)16(25)15(24)14(11-23)28-19/h3-6,14-17,19,21-26H,1-2,7-11H2/t14-,15-,16+,17-,19?/m1/s1
InChIKeyDEHGBSOWCWYJHQ-YPEANGHVSA-N
XLogP-1.79
TPSA160.15 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.44
LogP ≤ 5-1.79
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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Related Compounds

[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] benzoate
CID 90897756
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] benzoate;dihydrochloride
CID 174926866
[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] 4-methylbenzoate
CID 174674643
[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] benzoate
CID 4129755
[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 3,4,5-trihydroxybenzoate
CID 10426862
[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 3,4,5-trihydroxybenzoate
CID 51432962
4-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid
CID 51694320
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 4-hydroxybutanoate
CID 91004756
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2,6-dimethylbenzoate
CID 165356002
[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 3,4,5-trimethoxybenzoate
CID 51722829
[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2,2,2-tribromoacetate
CID 174903349
[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 1H-pyrrole-2-carboxylate
CID 73157715

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 4-[bis(3-hydroxypropyl)amino]benzoate?
The IUPAC name of [(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 4-[bis(3-hydroxypropyl)amino]benzoate (CID 141148026) is [(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 4-[bis(3-hydroxypropyl)amino]benzoate.
What is the SMILES notation for [(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 4-[bis(3-hydroxypropyl)amino]benzoate?
The canonical SMILES for [(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 4-[bis(3-hydroxypropyl)amino]benzoate is O=C(OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(N(CCCO)CCCO)cc1.
What is the InChIKey of [(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 4-[bis(3-hydroxypropyl)amino]benzoate?
The InChIKey is DEHGBSOWCWYJHQ-YPEANGHVSA-N. The full InChI is InChI=1S/C19H29NO9/c21-9-1-7-20(8-2-10-22)13-5-3-12(4-6-13)18(27)29-19-17(26)16(25)15(24)14(11-23)28-19/h3-6,14-17,19,21-26H,1-2,7-11H2/t14-,15-,16+,17-,19?/m1/s1.
What are the key properties of [(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 4-[bis(3-hydroxypropyl)amino]benzoate?
[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 4-[bis(3-hydroxypropyl)amino]benzoate has a molecular weight of 415.44 g/mol, XLogP of -1.79, 10 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 4-[bis(3-hydroxypropyl)amino]benzoate is sourced from PubChem (CID 141148026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).