(2S,3S,4S,5S)-2-[(7R,8R)-7,8-dihydroxy-8-[(2R)-piperidin-2-yl]octyl]-5-(hydroxymethyl)pyrrolidine-3,4-diol

C18H36N2O5 — CID 71539089

IUPAC(2S,3S,4S,5S)-2-[(7R,8R)-7,8-dihydroxy-8-[(2R)-piperidin-2-yl]octyl]-5-(hydroxymethyl)pyrrolidine-3,4-diol
SMILESOC[C@@H]1N[C@@H](CCCCCC[C@@H](O)[C@H](O)[C@H]2CCCCN2)[C@H](O)[C@H]1O
InChIInChI=1S/C18H36N2O5/c21-11-14-18(25)17(24)13(20-14)8-3-1-2-4-9-15(22)16(23)12-7-5-6-10-19-12/h12-25H,1-11H2/t12-,13+,14+,15-,16-,17+,18+/m1/s1
InChIKeyZKIXVIVMKROOOR-VCWNUMGPSA-N
MW360.50 g/mol
LogP-0.75
Rot. Bonds10

About (2S,3S,4S,5S)-2-[(7R,8R)-7,8-dihydroxy-8-[(2R)-piperidin-2-yl]octyl]-5-(hydroxymethyl)pyrrolidine-3,4-diol

(2S,3S,4S,5S)-2-[(7R,8R)-7,8-dihydroxy-8-[(2R)-piperidin-2-yl]octyl]-5-(hydroxymethyl)pyrrolidine-3,4-diol (PubChem CID 71539089) has the molecular formula C18H36N2O5 and a molecular weight of 360.50 g/mol. Its IUPAC name is (2S,3S,4S,5S)-2-[(7R,8R)-7,8-dihydroxy-8-[(2R)-piperidin-2-yl]octyl]-5-(hydroxymethyl)pyrrolidine-3,4-diol.

Molecular Properties

Compound Name(2S,3S,4S,5S)-2-[(7R,8R)-7,8-dihydroxy-8-[(2R)-piperidin-2-yl]octyl]-5-(hydroxymethyl)pyrrolidine-3,4-diol
PubChem CID71539089
Molecular FormulaC18H36N2O5
Molecular Weight360.50 g/mol
Exact Mass360.26
IUPAC Name(2S,3S,4S,5S)-2-[(7R,8R)-7,8-dihydroxy-8-[(2R)-piperidin-2-yl]octyl]-5-(hydroxymethyl)pyrrolidine-3,4-diol
SMILESOC[C@@H]1N[C@@H](CCCCCC[C@@H](O)[C@H](O)[C@H]2CCCCN2)[C@H](O)[C@H]1O
InChIInChI=1S/C18H36N2O5/c21-11-14-18(25)17(24)13(20-14)8-3-1-2-4-9-15(22)16(23)12-7-5-6-10-19-12/h12-25H,1-11H2/t12-,13+,14+,15-,16-,17+,18+/m1/s1
InChIKeyZKIXVIVMKROOOR-VCWNUMGPSA-N
XLogP-0.75
TPSA125.21 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.50
LogP ≤ 5-0.75
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S,3S,4S,5S)-2-[(7R,8R)-7,8-dihydroxy-8-[(2R)-piperidin-2-yl]octyl]-5-(hydroxymethyl)pyrrolidine-3,4-diol with MolForge

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Related Compounds

1-[(2S,3S,4S,5S)-2-[(7R,8R)-7,8-dihydroxy-8-[(2R)-piperidin-2-yl]octyl]-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 71539090
(2S,3S,4S,5S)-2-(hydroxymethyl)-5-undecylpyrrolidine-3,4-diol
CID 53316565
1-piperidin-2-ylhexadecan-1-ol
CID 23497732
(2S,3R,4S)-2-(hydroxymethyl)-4-(10-hydroxy-12-methyltetradecyl)azetidin-3-ol
CID 10471791
(2S,5R)-2,5-bis(hydroxymethyl)pyrrolidine-3,4-diol
CID 59918213
1-(azepan-2-yl)ethane-1,2-diol
CID 115006977
(2S,3S,4S,5R)-2-(2-hydroxyethyl)-5-(hydroxymethyl)pyrrolidine-3,4-diol
CID 131170181
2-piperidin-2-ylpropane-1,3-diol
CID 15749478
(2S,3S,4R,5S)-2-(1,9-dihydroxynonyl)-5-(hydroxymethyl)pyrrolidine-3,4-diol
CID 102599928
2-[(2S)-pyrrolidin-2-yl]ethane-1,1,2-triol
CID 138712862
dimethyl 2,9-di(piperidin-2-yl)decanedioate;dihydrochloride
CID 24837362
4-methoxy-2-methyl-1-piperidin-2-ylbutan-1-ol
CID 106634715

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5S)-2-[(7R,8R)-7,8-dihydroxy-8-[(2R)-piperidin-2-yl]octyl]-5-(hydroxymethyl)pyrrolidine-3,4-diol?
The IUPAC name of (2S,3S,4S,5S)-2-[(7R,8R)-7,8-dihydroxy-8-[(2R)-piperidin-2-yl]octyl]-5-(hydroxymethyl)pyrrolidine-3,4-diol (CID 71539089) is (2S,3S,4S,5S)-2-[(7R,8R)-7,8-dihydroxy-8-[(2R)-piperidin-2-yl]octyl]-5-(hydroxymethyl)pyrrolidine-3,4-diol.
What is the SMILES notation for (2S,3S,4S,5S)-2-[(7R,8R)-7,8-dihydroxy-8-[(2R)-piperidin-2-yl]octyl]-5-(hydroxymethyl)pyrrolidine-3,4-diol?
The canonical SMILES for (2S,3S,4S,5S)-2-[(7R,8R)-7,8-dihydroxy-8-[(2R)-piperidin-2-yl]octyl]-5-(hydroxymethyl)pyrrolidine-3,4-diol is OC[C@@H]1N[C@@H](CCCCCC[C@@H](O)[C@H](O)[C@H]2CCCCN2)[C@H](O)[C@H]1O.
What is the InChIKey of (2S,3S,4S,5S)-2-[(7R,8R)-7,8-dihydroxy-8-[(2R)-piperidin-2-yl]octyl]-5-(hydroxymethyl)pyrrolidine-3,4-diol?
The InChIKey is ZKIXVIVMKROOOR-VCWNUMGPSA-N. The full InChI is InChI=1S/C18H36N2O5/c21-11-14-18(25)17(24)13(20-14)8-3-1-2-4-9-15(22)16(23)12-7-5-6-10-19-12/h12-25H,1-11H2/t12-,13+,14+,15-,16-,17+,18+/m1/s1.
What are the key properties of (2S,3S,4S,5S)-2-[(7R,8R)-7,8-dihydroxy-8-[(2R)-piperidin-2-yl]octyl]-5-(hydroxymethyl)pyrrolidine-3,4-diol?
(2S,3S,4S,5S)-2-[(7R,8R)-7,8-dihydroxy-8-[(2R)-piperidin-2-yl]octyl]-5-(hydroxymethyl)pyrrolidine-3,4-diol has a molecular weight of 360.50 g/mol, XLogP of -0.75, 10 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5S)-2-[(7R,8R)-7,8-dihydroxy-8-[(2R)-piperidin-2-yl]octyl]-5-(hydroxymethyl)pyrrolidine-3,4-diol is sourced from PubChem (CID 71539089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).