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

C16H31NO3 — CID 118725589

IUPAC(2R,3S,4S,5R)-1-octyl-2-prop-2-enylpiperidine-3,4,5-triol
SMILESC=CC[C@@H]1[C@H](O)[C@@H](O)[C@H](O)CN1CCCCCCCC
InChIInChI=1S/C16H31NO3/c1-3-5-6-7-8-9-11-17-12-14(18)16(20)15(19)13(17)10-4-2/h4,13-16,18-20H,2-3,5-12H2,1H3/t13-,14-,15+,16+/m1/s1
InChIKeySBWZSLJKMVEJBX-WCVJEAGWSA-N
MW285.43 g/mol
LogP1.69
Rot. Bonds9

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

(2R,3S,4S,5R)-1-octyl-2-prop-2-enylpiperidine-3,4,5-triol (PubChem CID 118725589) has the molecular formula C16H31NO3 and a molecular weight of 285.43 g/mol. Its IUPAC name is (2R,3S,4S,5R)-1-octyl-2-prop-2-enylpiperidine-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4S,5R)-1-octyl-2-prop-2-enylpiperidine-3,4,5-triol
PubChem CID118725589
Molecular FormulaC16H31NO3
Molecular Weight285.43 g/mol
Exact Mass285.23
IUPAC Name(2R,3S,4S,5R)-1-octyl-2-prop-2-enylpiperidine-3,4,5-triol
SMILESC=CC[C@@H]1[C@H](O)[C@@H](O)[C@H](O)CN1CCCCCCCC
InChIInChI=1S/C16H31NO3/c1-3-5-6-7-8-9-11-17-12-14(18)16(20)15(19)13(17)10-4-2/h4,13-16,18-20H,2-3,5-12H2,1H3/t13-,14-,15+,16+/m1/s1
InChIKeySBWZSLJKMVEJBX-WCVJEAGWSA-N
XLogP1.69
TPSA63.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.43
LogP ≤ 51.69
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,3S,4S,5R)-1-octyl-2-prop-2-enylpiperidine-3,4,5-triol?
The IUPAC name of (2R,3S,4S,5R)-1-octyl-2-prop-2-enylpiperidine-3,4,5-triol (CID 118725589) is (2R,3S,4S,5R)-1-octyl-2-prop-2-enylpiperidine-3,4,5-triol.
What is the SMILES notation for (2R,3S,4S,5R)-1-octyl-2-prop-2-enylpiperidine-3,4,5-triol?
The canonical SMILES for (2R,3S,4S,5R)-1-octyl-2-prop-2-enylpiperidine-3,4,5-triol is C=CC[C@@H]1[C@H](O)[C@@H](O)[C@H](O)CN1CCCCCCCC.
What is the InChIKey of (2R,3S,4S,5R)-1-octyl-2-prop-2-enylpiperidine-3,4,5-triol?
The InChIKey is SBWZSLJKMVEJBX-WCVJEAGWSA-N. The full InChI is InChI=1S/C16H31NO3/c1-3-5-6-7-8-9-11-17-12-14(18)16(20)15(19)13(17)10-4-2/h4,13-16,18-20H,2-3,5-12H2,1H3/t13-,14-,15+,16+/m1/s1.
What are the key properties of (2R,3S,4S,5R)-1-octyl-2-prop-2-enylpiperidine-3,4,5-triol?
(2R,3S,4S,5R)-1-octyl-2-prop-2-enylpiperidine-3,4,5-triol has a molecular weight of 285.43 g/mol, XLogP of 1.69, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R)-1-octyl-2-prop-2-enylpiperidine-3,4,5-triol is sourced from PubChem (CID 118725589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).