(2R,3S,4S,5R)-1-octyl-4-phenylmethoxy-2-prop-2-enylpiperidine-3,5-diol

C23H37NO3 — CID 118725584

IUPAC(2R,3S,4S,5R)-1-octyl-4-phenylmethoxy-2-prop-2-enylpiperidine-3,5-diol
SMILESC=CC[C@@H]1[C@H](O)[C@@H](OCc2ccccc2)[C@H](O)CN1CCCCCCCC
InChIInChI=1S/C23H37NO3/c1-3-5-6-7-8-12-16-24-17-21(25)23(22(26)20(24)13-4-2)27-18-19-14-10-9-11-15-19/h4,9-11,14-15,20-23,25-26H,2-3,5-8,12-13,16-18H2,1H3/t20-,21-,22+,23+/m1/s1
InChIKeyJNFXERRAGVUJCV-LUKWVAJMSA-N
MW375.55 g/mol
LogP3.91
Rot. Bonds12

About (2R,3S,4S,5R)-1-octyl-4-phenylmethoxy-2-prop-2-enylpiperidine-3,5-diol

(2R,3S,4S,5R)-1-octyl-4-phenylmethoxy-2-prop-2-enylpiperidine-3,5-diol (PubChem CID 118725584) has the molecular formula C23H37NO3 and a molecular weight of 375.55 g/mol. Its IUPAC name is (2R,3S,4S,5R)-1-octyl-4-phenylmethoxy-2-prop-2-enylpiperidine-3,5-diol.

Molecular Properties

Compound Name(2R,3S,4S,5R)-1-octyl-4-phenylmethoxy-2-prop-2-enylpiperidine-3,5-diol
PubChem CID118725584
Molecular FormulaC23H37NO3
Molecular Weight375.55 g/mol
Exact Mass375.28
IUPAC Name(2R,3S,4S,5R)-1-octyl-4-phenylmethoxy-2-prop-2-enylpiperidine-3,5-diol
SMILESC=CC[C@@H]1[C@H](O)[C@@H](OCc2ccccc2)[C@H](O)CN1CCCCCCCC
InChIInChI=1S/C23H37NO3/c1-3-5-6-7-8-12-16-24-17-21(25)23(22(26)20(24)13-4-2)27-18-19-14-10-9-11-15-19/h4,9-11,14-15,20-23,25-26H,2-3,5-8,12-13,16-18H2,1H3/t20-,21-,22+,23+/m1/s1
InChIKeyJNFXERRAGVUJCV-LUKWVAJMSA-N
XLogP3.91
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.55
LogP ≤ 53.91
H-Bond Donors ≤ 52
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,3S,4S,5R)-1-octyl-4-phenylmethoxy-2-prop-2-enylpiperidine-3,5-diol?
The IUPAC name of (2R,3S,4S,5R)-1-octyl-4-phenylmethoxy-2-prop-2-enylpiperidine-3,5-diol (CID 118725584) is (2R,3S,4S,5R)-1-octyl-4-phenylmethoxy-2-prop-2-enylpiperidine-3,5-diol.
What is the SMILES notation for (2R,3S,4S,5R)-1-octyl-4-phenylmethoxy-2-prop-2-enylpiperidine-3,5-diol?
The canonical SMILES for (2R,3S,4S,5R)-1-octyl-4-phenylmethoxy-2-prop-2-enylpiperidine-3,5-diol is C=CC[C@@H]1[C@H](O)[C@@H](OCc2ccccc2)[C@H](O)CN1CCCCCCCC.
What is the InChIKey of (2R,3S,4S,5R)-1-octyl-4-phenylmethoxy-2-prop-2-enylpiperidine-3,5-diol?
The InChIKey is JNFXERRAGVUJCV-LUKWVAJMSA-N. The full InChI is InChI=1S/C23H37NO3/c1-3-5-6-7-8-12-16-24-17-21(25)23(22(26)20(24)13-4-2)27-18-19-14-10-9-11-15-19/h4,9-11,14-15,20-23,25-26H,2-3,5-8,12-13,16-18H2,1H3/t20-,21-,22+,23+/m1/s1.
What are the key properties of (2R,3S,4S,5R)-1-octyl-4-phenylmethoxy-2-prop-2-enylpiperidine-3,5-diol?
(2R,3S,4S,5R)-1-octyl-4-phenylmethoxy-2-prop-2-enylpiperidine-3,5-diol has a molecular weight of 375.55 g/mol, XLogP of 3.91, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R)-1-octyl-4-phenylmethoxy-2-prop-2-enylpiperidine-3,5-diol is sourced from PubChem (CID 118725584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).