(2S,3R,4R,5S)-1-[(4-tert-butylcyclohexyl)methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol

C17H33NO4 — CID 157039353

IUPAC(2S,3R,4R,5S)-1-[(4-tert-butylcyclohexyl)methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
SMILESCC(C)(C)C1CCC(CN2C[C@H](O)[C@@H](O)[C@H](O)[C@@H]2CO)CC1
InChIInChI=1S/C17H33NO4/c1-17(2,3)12-6-4-11(5-7-12)8-18-9-14(20)16(22)15(21)13(18)10-19/h11-16,19-22H,4-10H2,1-3H3/t11?,12?,13-,14-,15+,16+/m0/s1
InChIKeyMLLAWSDIGYHWBG-RRLUZQOSSA-N
MW315.45 g/mol
LogP0.60
Rot. Bonds3

About (2S,3R,4R,5S)-1-[(4-tert-butylcyclohexyl)methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol

(2S,3R,4R,5S)-1-[(4-tert-butylcyclohexyl)methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol (PubChem CID 157039353) has the molecular formula C17H33NO4 and a molecular weight of 315.45 g/mol. Its IUPAC name is (2S,3R,4R,5S)-1-[(4-tert-butylcyclohexyl)methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S)-1-[(4-tert-butylcyclohexyl)methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
PubChem CID157039353
Molecular FormulaC17H33NO4
Molecular Weight315.45 g/mol
Exact Mass315.24
IUPAC Name(2S,3R,4R,5S)-1-[(4-tert-butylcyclohexyl)methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
SMILESCC(C)(C)C1CCC(CN2C[C@H](O)[C@@H](O)[C@H](O)[C@@H]2CO)CC1
InChIInChI=1S/C17H33NO4/c1-17(2,3)12-6-4-11(5-7-12)8-18-9-14(20)16(22)15(21)13(18)10-19/h11-16,19-22H,4-10H2,1-3H3/t11?,12?,13-,14-,15+,16+/m0/s1
InChIKeyMLLAWSDIGYHWBG-RRLUZQOSSA-N
XLogP0.60
TPSA84.16 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.45
LogP ≤ 50.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S)-1-[(4-tert-butylcyclohexyl)methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S)-1-[(4-tert-butylcyclohexyl)methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol (CID 157039353) is (2S,3R,4R,5S)-1-[(4-tert-butylcyclohexyl)methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5S)-1-[(4-tert-butylcyclohexyl)methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S)-1-[(4-tert-butylcyclohexyl)methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol is CC(C)(C)C1CCC(CN2C[C@H](O)[C@@H](O)[C@H](O)[C@@H]2CO)CC1.
What is the InChIKey of (2S,3R,4R,5S)-1-[(4-tert-butylcyclohexyl)methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
The InChIKey is MLLAWSDIGYHWBG-RRLUZQOSSA-N. The full InChI is InChI=1S/C17H33NO4/c1-17(2,3)12-6-4-11(5-7-12)8-18-9-14(20)16(22)15(21)13(18)10-19/h11-16,19-22H,4-10H2,1-3H3/t11?,12?,13-,14-,15+,16+/m0/s1.
What are the key properties of (2S,3R,4R,5S)-1-[(4-tert-butylcyclohexyl)methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
(2S,3R,4R,5S)-1-[(4-tert-butylcyclohexyl)methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol has a molecular weight of 315.45 g/mol, XLogP of 0.60, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S)-1-[(4-tert-butylcyclohexyl)methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol is sourced from PubChem (CID 157039353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).