(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[6-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyhexyl]piperidine-3,4,5-triol

C22H43NO5 — CID 53324749

IUPAC(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[6-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyhexyl]piperidine-3,4,5-triol
SMILESCC(C)[C@@H]1CC[C@@H](C)CC1OCCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIInChI=1S/C22H43NO5/c1-15(2)17-9-8-16(3)12-20(17)28-11-7-5-4-6-10-23-13-19(25)22(27)21(26)18(23)14-24/h15-22,24-27H,4-14H2,1-3H3/t16-,17+,18-,19+,20?,21-,22-/m1/s1
InChIKeyULDRJUYJHVGWSD-GLTYZCMVSA-N
MW401.59 g/mol
LogP1.78
Rot. Bonds10

About (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[6-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyhexyl]piperidine-3,4,5-triol

(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[6-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyhexyl]piperidine-3,4,5-triol (PubChem CID 53324749) has the molecular formula C22H43NO5 and a molecular weight of 401.59 g/mol. Its IUPAC name is (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[6-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyhexyl]piperidine-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[6-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyhexyl]piperidine-3,4,5-triol
PubChem CID53324749
Molecular FormulaC22H43NO5
Molecular Weight401.59 g/mol
Exact Mass401.31
IUPAC Name(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[6-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyhexyl]piperidine-3,4,5-triol
SMILESCC(C)[C@@H]1CC[C@@H](C)CC1OCCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIInChI=1S/C22H43NO5/c1-15(2)17-9-8-16(3)12-20(17)28-11-7-5-4-6-10-23-13-19(25)22(27)21(26)18(23)14-24/h15-22,24-27H,4-14H2,1-3H3/t16-,17+,18-,19+,20?,21-,22-/m1/s1
InChIKeyULDRJUYJHVGWSD-GLTYZCMVSA-N
XLogP1.78
TPSA93.39 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.59
LogP ≤ 51.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[6-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyhexyl]piperidine-3,4,5-triol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[6-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyhexyl]piperidine-3,4,5-triol?
The IUPAC name of (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[6-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyhexyl]piperidine-3,4,5-triol (CID 53324749) is (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[6-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyhexyl]piperidine-3,4,5-triol.
What is the SMILES notation for (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[6-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyhexyl]piperidine-3,4,5-triol?
The canonical SMILES for (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[6-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyhexyl]piperidine-3,4,5-triol is CC(C)[C@@H]1CC[C@@H](C)CC1OCCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO.
What is the InChIKey of (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[6-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyhexyl]piperidine-3,4,5-triol?
The InChIKey is ULDRJUYJHVGWSD-GLTYZCMVSA-N. The full InChI is InChI=1S/C22H43NO5/c1-15(2)17-9-8-16(3)12-20(17)28-11-7-5-4-6-10-23-13-19(25)22(27)21(26)18(23)14-24/h15-22,24-27H,4-14H2,1-3H3/t16-,17+,18-,19+,20?,21-,22-/m1/s1.
What are the key properties of (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[6-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyhexyl]piperidine-3,4,5-triol?
(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[6-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyhexyl]piperidine-3,4,5-triol has a molecular weight of 401.59 g/mol, XLogP of 1.78, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[6-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyhexyl]piperidine-3,4,5-triol is sourced from PubChem (CID 53324749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).