(2S,4S,5S)-4-[2-[(2R,4S,5R)-4-hydroxy-1,2,5-trimethylpiperidin-4-yl]ethynyl]-1,2,5-trimethylpiperidin-4-ol

C18H32N2O2 — CID 11897115

IUPAC(2S,4S,5S)-4-[2-[(2R,4S,5R)-4-hydroxy-1,2,5-trimethylpiperidin-4-yl]ethynyl]-1,2,5-trimethylpiperidin-4-ol
SMILESC[C@@H]1C[C@@](O)(C#C[C@]2(O)C[C@H](C)N(C)C[C@@H]2C)[C@H](C)CN1C
InChIInChI=1S/C18H32N2O2/c1-13-11-19(5)15(3)9-17(13,21)7-8-18(22)10-16(4)20(6)12-14(18)2/h13-16,21-22H,9-12H2,1-6H3/t13-,14+,15-,16+,17-,18-/m0/s1
InChIKeyZBZQUXUOLGJMQY-RFSXOUPVSA-N
MW308.47 g/mol
LogP1.17
Rot. Bonds

About (2S,4S,5S)-4-[2-[(2R,4S,5R)-4-hydroxy-1,2,5-trimethylpiperidin-4-yl]ethynyl]-1,2,5-trimethylpiperidin-4-ol

(2S,4S,5S)-4-[2-[(2R,4S,5R)-4-hydroxy-1,2,5-trimethylpiperidin-4-yl]ethynyl]-1,2,5-trimethylpiperidin-4-ol (PubChem CID 11897115) has the molecular formula C18H32N2O2 and a molecular weight of 308.47 g/mol. Its IUPAC name is (2S,4S,5S)-4-[2-[(2R,4S,5R)-4-hydroxy-1,2,5-trimethylpiperidin-4-yl]ethynyl]-1,2,5-trimethylpiperidin-4-ol.

Molecular Properties

Compound Name(2S,4S,5S)-4-[2-[(2R,4S,5R)-4-hydroxy-1,2,5-trimethylpiperidin-4-yl]ethynyl]-1,2,5-trimethylpiperidin-4-ol
PubChem CID11897115
Molecular FormulaC18H32N2O2
Molecular Weight308.47 g/mol
Exact Mass308.25
IUPAC Name(2S,4S,5S)-4-[2-[(2R,4S,5R)-4-hydroxy-1,2,5-trimethylpiperidin-4-yl]ethynyl]-1,2,5-trimethylpiperidin-4-ol
SMILESC[C@@H]1C[C@@](O)(C#C[C@]2(O)C[C@H](C)N(C)C[C@@H]2C)[C@H](C)CN1C
InChIInChI=1S/C18H32N2O2/c1-13-11-19(5)15(3)9-17(13,21)7-8-18(22)10-16(4)20(6)12-14(18)2/h13-16,21-22H,9-12H2,1-6H3/t13-,14+,15-,16+,17-,18-/m0/s1
InChIKeyZBZQUXUOLGJMQY-RFSXOUPVSA-N
XLogP1.17
TPSA46.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.47
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4S,5S)-4-[2-[(2R,4S,5R)-4-hydroxy-1,2,5-trimethylpiperidin-4-yl]ethynyl]-1,2,5-trimethylpiperidin-4-ol?
The IUPAC name of (2S,4S,5S)-4-[2-[(2R,4S,5R)-4-hydroxy-1,2,5-trimethylpiperidin-4-yl]ethynyl]-1,2,5-trimethylpiperidin-4-ol (CID 11897115) is (2S,4S,5S)-4-[2-[(2R,4S,5R)-4-hydroxy-1,2,5-trimethylpiperidin-4-yl]ethynyl]-1,2,5-trimethylpiperidin-4-ol.
What is the SMILES notation for (2S,4S,5S)-4-[2-[(2R,4S,5R)-4-hydroxy-1,2,5-trimethylpiperidin-4-yl]ethynyl]-1,2,5-trimethylpiperidin-4-ol?
The canonical SMILES for (2S,4S,5S)-4-[2-[(2R,4S,5R)-4-hydroxy-1,2,5-trimethylpiperidin-4-yl]ethynyl]-1,2,5-trimethylpiperidin-4-ol is C[C@@H]1C[C@@](O)(C#C[C@]2(O)C[C@H](C)N(C)C[C@@H]2C)[C@H](C)CN1C.
What is the InChIKey of (2S,4S,5S)-4-[2-[(2R,4S,5R)-4-hydroxy-1,2,5-trimethylpiperidin-4-yl]ethynyl]-1,2,5-trimethylpiperidin-4-ol?
The InChIKey is ZBZQUXUOLGJMQY-RFSXOUPVSA-N. The full InChI is InChI=1S/C18H32N2O2/c1-13-11-19(5)15(3)9-17(13,21)7-8-18(22)10-16(4)20(6)12-14(18)2/h13-16,21-22H,9-12H2,1-6H3/t13-,14+,15-,16+,17-,18-/m0/s1.
What are the key properties of (2S,4S,5S)-4-[2-[(2R,4S,5R)-4-hydroxy-1,2,5-trimethylpiperidin-4-yl]ethynyl]-1,2,5-trimethylpiperidin-4-ol?
(2S,4S,5S)-4-[2-[(2R,4S,5R)-4-hydroxy-1,2,5-trimethylpiperidin-4-yl]ethynyl]-1,2,5-trimethylpiperidin-4-ol has a molecular weight of 308.47 g/mol, XLogP of 1.17, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5S)-4-[2-[(2R,4S,5R)-4-hydroxy-1,2,5-trimethylpiperidin-4-yl]ethynyl]-1,2,5-trimethylpiperidin-4-ol is sourced from PubChem (CID 11897115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).