(2R,3R,4S)-2-(octadec-9-enoxymethyl)pyrrolidine-3,4-diol

C23H45NO3 — CID 91511670

IUPAC(2R,3R,4S)-2-(octadec-9-enoxymethyl)pyrrolidine-3,4-diol
SMILESCCCCCCCCC=CCCCCCCCCOC[C@H]1NC[C@H](O)[C@@H]1O
InChIInChI=1S/C23H45NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27-20-21-23(26)22(25)19-24-21/h9-10,21-26H,2-8,11-20H2,1H3/t21-,22+,23-/m1/s1
InChIKeyZWUWLZXAQDMVQH-XPWALMASSA-N
MW383.62 g/mol
LogP4.73
Rot. Bonds18

About (2R,3R,4S)-2-(octadec-9-enoxymethyl)pyrrolidine-3,4-diol

(2R,3R,4S)-2-(octadec-9-enoxymethyl)pyrrolidine-3,4-diol (PubChem CID 91511670) has the molecular formula C23H45NO3 and a molecular weight of 383.62 g/mol. Its IUPAC name is (2R,3R,4S)-2-(octadec-9-enoxymethyl)pyrrolidine-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S)-2-(octadec-9-enoxymethyl)pyrrolidine-3,4-diol
PubChem CID91511670
Molecular FormulaC23H45NO3
Molecular Weight383.62 g/mol
Exact Mass383.34
IUPAC Name(2R,3R,4S)-2-(octadec-9-enoxymethyl)pyrrolidine-3,4-diol
SMILESCCCCCCCCC=CCCCCCCCCOC[C@H]1NC[C@H](O)[C@@H]1O
InChIInChI=1S/C23H45NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27-20-21-23(26)22(25)19-24-21/h9-10,21-26H,2-8,11-20H2,1H3/t21-,22+,23-/m1/s1
InChIKeyZWUWLZXAQDMVQH-XPWALMASSA-N
XLogP4.73
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.62
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-2-(octadec-9-enoxymethyl)pyrrolidine-3,4-diol?
The IUPAC name of (2R,3R,4S)-2-(octadec-9-enoxymethyl)pyrrolidine-3,4-diol (CID 91511670) is (2R,3R,4S)-2-(octadec-9-enoxymethyl)pyrrolidine-3,4-diol.
What is the SMILES notation for (2R,3R,4S)-2-(octadec-9-enoxymethyl)pyrrolidine-3,4-diol?
The canonical SMILES for (2R,3R,4S)-2-(octadec-9-enoxymethyl)pyrrolidine-3,4-diol is CCCCCCCCC=CCCCCCCCCOC[C@H]1NC[C@H](O)[C@@H]1O.
What is the InChIKey of (2R,3R,4S)-2-(octadec-9-enoxymethyl)pyrrolidine-3,4-diol?
The InChIKey is ZWUWLZXAQDMVQH-XPWALMASSA-N. The full InChI is InChI=1S/C23H45NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27-20-21-23(26)22(25)19-24-21/h9-10,21-26H,2-8,11-20H2,1H3/t21-,22+,23-/m1/s1.
What are the key properties of (2R,3R,4S)-2-(octadec-9-enoxymethyl)pyrrolidine-3,4-diol?
(2R,3R,4S)-2-(octadec-9-enoxymethyl)pyrrolidine-3,4-diol has a molecular weight of 383.62 g/mol, XLogP of 4.73, 18 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-2-(octadec-9-enoxymethyl)pyrrolidine-3,4-diol is sourced from PubChem (CID 91511670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).