(2S,3S,4R,5S)-2-(1,9-dihydroxynonyl)-5-(hydroxymethyl)pyrrolidine-3,4-diol

C14H29NO5 — CID 102599928

IUPAC(2S,3S,4R,5S)-2-(1,9-dihydroxynonyl)-5-(hydroxymethyl)pyrrolidine-3,4-diol
SMILESOCCCCCCCCC(O)[C@@H]1N[C@@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C14H29NO5/c16-8-6-4-2-1-3-5-7-11(18)12-14(20)13(19)10(9-17)15-12/h10-20H,1-9H2/t10-,11?,12-,13+,14-/m0/s1
InChIKeyIXMOEKXFFGCKRB-WYTNZGFTSA-N
MW291.39 g/mol
LogP-0.88
Rot. Bonds10

About (2S,3S,4R,5S)-2-(1,9-dihydroxynonyl)-5-(hydroxymethyl)pyrrolidine-3,4-diol

(2S,3S,4R,5S)-2-(1,9-dihydroxynonyl)-5-(hydroxymethyl)pyrrolidine-3,4-diol (PubChem CID 102599928) has the molecular formula C14H29NO5 and a molecular weight of 291.39 g/mol. Its IUPAC name is (2S,3S,4R,5S)-2-(1,9-dihydroxynonyl)-5-(hydroxymethyl)pyrrolidine-3,4-diol.

Molecular Properties

Compound Name(2S,3S,4R,5S)-2-(1,9-dihydroxynonyl)-5-(hydroxymethyl)pyrrolidine-3,4-diol
PubChem CID102599928
Molecular FormulaC14H29NO5
Molecular Weight291.39 g/mol
Exact Mass291.20
IUPAC Name(2S,3S,4R,5S)-2-(1,9-dihydroxynonyl)-5-(hydroxymethyl)pyrrolidine-3,4-diol
SMILESOCCCCCCCCC(O)[C@@H]1N[C@@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C14H29NO5/c16-8-6-4-2-1-3-5-7-11(18)12-14(20)13(19)10(9-17)15-12/h10-20H,1-9H2/t10-,11?,12-,13+,14-/m0/s1
InChIKeyIXMOEKXFFGCKRB-WYTNZGFTSA-N
XLogP-0.88
TPSA113.18 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500291.39
LogP ≤ 5-0.88
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5S)-2-(1,9-dihydroxynonyl)-5-(hydroxymethyl)pyrrolidine-3,4-diol?
The IUPAC name of (2S,3S,4R,5S)-2-(1,9-dihydroxynonyl)-5-(hydroxymethyl)pyrrolidine-3,4-diol (CID 102599928) is (2S,3S,4R,5S)-2-(1,9-dihydroxynonyl)-5-(hydroxymethyl)pyrrolidine-3,4-diol.
What is the SMILES notation for (2S,3S,4R,5S)-2-(1,9-dihydroxynonyl)-5-(hydroxymethyl)pyrrolidine-3,4-diol?
The canonical SMILES for (2S,3S,4R,5S)-2-(1,9-dihydroxynonyl)-5-(hydroxymethyl)pyrrolidine-3,4-diol is OCCCCCCCCC(O)[C@@H]1N[C@@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of (2S,3S,4R,5S)-2-(1,9-dihydroxynonyl)-5-(hydroxymethyl)pyrrolidine-3,4-diol?
The InChIKey is IXMOEKXFFGCKRB-WYTNZGFTSA-N. The full InChI is InChI=1S/C14H29NO5/c16-8-6-4-2-1-3-5-7-11(18)12-14(20)13(19)10(9-17)15-12/h10-20H,1-9H2/t10-,11?,12-,13+,14-/m0/s1.
What are the key properties of (2S,3S,4R,5S)-2-(1,9-dihydroxynonyl)-5-(hydroxymethyl)pyrrolidine-3,4-diol?
(2S,3S,4R,5S)-2-(1,9-dihydroxynonyl)-5-(hydroxymethyl)pyrrolidine-3,4-diol has a molecular weight of 291.39 g/mol, XLogP of -0.88, 10 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5S)-2-(1,9-dihydroxynonyl)-5-(hydroxymethyl)pyrrolidine-3,4-diol is sourced from PubChem (CID 102599928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).