(2S,3S,4S,5S)-2-(3-hydroxy-4-methoxyphenyl)-5-(hydroxymethyl)pyrrolidine-3,4-diol

C12H17NO5 — CID 10083681

IUPAC(2S,3S,4S,5S)-2-(3-hydroxy-4-methoxyphenyl)-5-(hydroxymethyl)pyrrolidine-3,4-diol
SMILESCOc1ccc([C@@H]2N[C@@H](CO)[C@H](O)[C@H]2O)cc1O
InChIInChI=1S/C12H17NO5/c1-18-9-3-2-6(4-8(9)15)10-12(17)11(16)7(5-14)13-10/h2-4,7,10-17H,5H2,1H3/t7-,10-,11-,12-/m0/s1
InChIKeyNEAQPVOYHYPSER-BVALORAHSA-N
MW255.27 g/mol
LogP-0.87
Rot. Bonds3

About (2S,3S,4S,5S)-2-(3-hydroxy-4-methoxyphenyl)-5-(hydroxymethyl)pyrrolidine-3,4-diol

(2S,3S,4S,5S)-2-(3-hydroxy-4-methoxyphenyl)-5-(hydroxymethyl)pyrrolidine-3,4-diol (PubChem CID 10083681) has the molecular formula C12H17NO5 and a molecular weight of 255.27 g/mol. Its IUPAC name is (2S,3S,4S,5S)-2-(3-hydroxy-4-methoxyphenyl)-5-(hydroxymethyl)pyrrolidine-3,4-diol.

Molecular Properties

Compound Name(2S,3S,4S,5S)-2-(3-hydroxy-4-methoxyphenyl)-5-(hydroxymethyl)pyrrolidine-3,4-diol
PubChem CID10083681
Molecular FormulaC12H17NO5
Molecular Weight255.27 g/mol
Exact Mass255.11
IUPAC Name(2S,3S,4S,5S)-2-(3-hydroxy-4-methoxyphenyl)-5-(hydroxymethyl)pyrrolidine-3,4-diol
SMILESCOc1ccc([C@@H]2N[C@@H](CO)[C@H](O)[C@H]2O)cc1O
InChIInChI=1S/C12H17NO5/c1-18-9-3-2-6(4-8(9)15)10-12(17)11(16)7(5-14)13-10/h2-4,7,10-17H,5H2,1H3/t7-,10-,11-,12-/m0/s1
InChIKeyNEAQPVOYHYPSER-BVALORAHSA-N
XLogP-0.87
TPSA102.18 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 5-0.87
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5S)-2-(3-hydroxy-4-methoxyphenyl)-5-(hydroxymethyl)pyrrolidine-3,4-diol?
The IUPAC name of (2S,3S,4S,5S)-2-(3-hydroxy-4-methoxyphenyl)-5-(hydroxymethyl)pyrrolidine-3,4-diol (CID 10083681) is (2S,3S,4S,5S)-2-(3-hydroxy-4-methoxyphenyl)-5-(hydroxymethyl)pyrrolidine-3,4-diol.
What is the SMILES notation for (2S,3S,4S,5S)-2-(3-hydroxy-4-methoxyphenyl)-5-(hydroxymethyl)pyrrolidine-3,4-diol?
The canonical SMILES for (2S,3S,4S,5S)-2-(3-hydroxy-4-methoxyphenyl)-5-(hydroxymethyl)pyrrolidine-3,4-diol is COc1ccc([C@@H]2N[C@@H](CO)[C@H](O)[C@H]2O)cc1O.
What is the InChIKey of (2S,3S,4S,5S)-2-(3-hydroxy-4-methoxyphenyl)-5-(hydroxymethyl)pyrrolidine-3,4-diol?
The InChIKey is NEAQPVOYHYPSER-BVALORAHSA-N. The full InChI is InChI=1S/C12H17NO5/c1-18-9-3-2-6(4-8(9)15)10-12(17)11(16)7(5-14)13-10/h2-4,7,10-17H,5H2,1H3/t7-,10-,11-,12-/m0/s1.
What are the key properties of (2S,3S,4S,5S)-2-(3-hydroxy-4-methoxyphenyl)-5-(hydroxymethyl)pyrrolidine-3,4-diol?
(2S,3S,4S,5S)-2-(3-hydroxy-4-methoxyphenyl)-5-(hydroxymethyl)pyrrolidine-3,4-diol has a molecular weight of 255.27 g/mol, XLogP of -0.87, 3 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5S)-2-(3-hydroxy-4-methoxyphenyl)-5-(hydroxymethyl)pyrrolidine-3,4-diol is sourced from PubChem (CID 10083681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).