(2S,3R,4R,5S,6R)-2-[5-[(4-ethylphenyl)methyl]-1H-pyrrol-3-yl]-6-(hydroxymethyl)oxane-3,4,5-triol

C19H25NO5 — CID 70695943

IUPAC(2S,3R,4R,5S,6R)-2-[5-[(4-ethylphenyl)methyl]-1H-pyrrol-3-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c[nH]2)cc1
InChIInChI=1S/C19H25NO5/c1-2-11-3-5-12(6-4-11)7-14-8-13(9-20-14)19-18(24)17(23)16(22)15(10-21)25-19/h3-6,8-9,15-24H,2,7,10H2,1H3/t15-,16-,17+,18-,19+/m1/s1
InChIKeyPQKMIFZGRFKWSJ-FQBWVUSXSA-N
MW347.41 g/mol
LogP0.68
Rot. Bonds5

About (2S,3R,4R,5S,6R)-2-[5-[(4-ethylphenyl)methyl]-1H-pyrrol-3-yl]-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4R,5S,6R)-2-[5-[(4-ethylphenyl)methyl]-1H-pyrrol-3-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 70695943) has the molecular formula C19H25NO5 and a molecular weight of 347.41 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-[5-[(4-ethylphenyl)methyl]-1H-pyrrol-3-yl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-2-[5-[(4-ethylphenyl)methyl]-1H-pyrrol-3-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID70695943
Molecular FormulaC19H25NO5
Molecular Weight347.41 g/mol
Exact Mass347.17
IUPAC Name(2S,3R,4R,5S,6R)-2-[5-[(4-ethylphenyl)methyl]-1H-pyrrol-3-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c[nH]2)cc1
InChIInChI=1S/C19H25NO5/c1-2-11-3-5-12(6-4-11)7-14-8-13(9-20-14)19-18(24)17(23)16(22)15(10-21)25-19/h3-6,8-9,15-24H,2,7,10H2,1H3/t15-,16-,17+,18-,19+/m1/s1
InChIKeyPQKMIFZGRFKWSJ-FQBWVUSXSA-N
XLogP0.68
TPSA105.94 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 50.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-2-[5-[(4-ethylphenyl)methyl]-1H-pyrrol-3-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S,6R)-2-[5-[(4-ethylphenyl)methyl]-1H-pyrrol-3-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 70695943) is (2S,3R,4R,5S,6R)-2-[5-[(4-ethylphenyl)methyl]-1H-pyrrol-3-yl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5S,6R)-2-[5-[(4-ethylphenyl)methyl]-1H-pyrrol-3-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S,6R)-2-[5-[(4-ethylphenyl)methyl]-1H-pyrrol-3-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is CCc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c[nH]2)cc1.
What is the InChIKey of (2S,3R,4R,5S,6R)-2-[5-[(4-ethylphenyl)methyl]-1H-pyrrol-3-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is PQKMIFZGRFKWSJ-FQBWVUSXSA-N. The full InChI is InChI=1S/C19H25NO5/c1-2-11-3-5-12(6-4-11)7-14-8-13(9-20-14)19-18(24)17(23)16(22)15(10-21)25-19/h3-6,8-9,15-24H,2,7,10H2,1H3/t15-,16-,17+,18-,19+/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-2-[5-[(4-ethylphenyl)methyl]-1H-pyrrol-3-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4R,5S,6R)-2-[5-[(4-ethylphenyl)methyl]-1H-pyrrol-3-yl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 347.41 g/mol, XLogP of 0.68, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S,6R)-2-[5-[(4-ethylphenyl)methyl]-1H-pyrrol-3-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 70695943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).