(2R,3S,4R,5S)-1-[5-[(4-cyclohexyl-3-fluorocyclohexyl)methoxy]pentyl]-2-(hydroxymethyl)piperidine-3,4,5-triol

C24H44FNO5 — CID 140802147

IUPAC(2R,3S,4R,5S)-1-[5-[(4-cyclohexyl-3-fluorocyclohexyl)methoxy]pentyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
SMILESOC[C@@H]1[C@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCC1CCC(C2CCCCC2)C(F)C1
InChIInChI=1S/C24H44FNO5/c25-20-13-17(9-10-19(20)18-7-3-1-4-8-18)16-31-12-6-2-5-11-26-14-22(28)24(30)23(29)21(26)15-27/h17-24,27-30H,1-16H2/t17?,19?,20?,21-,22+,23+,24-/m1/s1
InChIKeyJVNFDIDOZZLLQK-FCCLPNMQSA-N
MW445.62 g/mol
LogP2.27
Rot. Bonds10

About (2R,3S,4R,5S)-1-[5-[(4-cyclohexyl-3-fluorocyclohexyl)methoxy]pentyl]-2-(hydroxymethyl)piperidine-3,4,5-triol

(2R,3S,4R,5S)-1-[5-[(4-cyclohexyl-3-fluorocyclohexyl)methoxy]pentyl]-2-(hydroxymethyl)piperidine-3,4,5-triol (PubChem CID 140802147) has the molecular formula C24H44FNO5 and a molecular weight of 445.62 g/mol. Its IUPAC name is (2R,3S,4R,5S)-1-[5-[(4-cyclohexyl-3-fluorocyclohexyl)methoxy]pentyl]-2-(hydroxymethyl)piperidine-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4R,5S)-1-[5-[(4-cyclohexyl-3-fluorocyclohexyl)methoxy]pentyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
PubChem CID140802147
Molecular FormulaC24H44FNO5
Molecular Weight445.62 g/mol
Exact Mass445.32
IUPAC Name(2R,3S,4R,5S)-1-[5-[(4-cyclohexyl-3-fluorocyclohexyl)methoxy]pentyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
SMILESOC[C@@H]1[C@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCC1CCC(C2CCCCC2)C(F)C1
InChIInChI=1S/C24H44FNO5/c25-20-13-17(9-10-19(20)18-7-3-1-4-8-18)16-31-12-6-2-5-11-26-14-22(28)24(30)23(29)21(26)15-27/h17-24,27-30H,1-16H2/t17?,19?,20?,21-,22+,23+,24-/m1/s1
InChIKeyJVNFDIDOZZLLQK-FCCLPNMQSA-N
XLogP2.27
TPSA93.39 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.62
LogP ≤ 52.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S,4R)-1-[5-[(4-cyclohexyl-3-fluorocyclohexyl)methoxy]pentyl]-2-(hydroxymethyl)piperidine-3,4-diol
CID 166785836
(2S,3R,4R,5S)-2-(hydroxymethyl)-1-(6-propoxyhexyl)piperidine-3,4,5-triol
CID 95162773
(3S,5R)-1-(3-cyclohexylpropyl)-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 126968824
1-(3-cyclohexylpropyl)-2-(hydroxymethyl)piperidine-3,4,5-triol;hydrochloride
CID 75273736
(2R,3R,4S,5R)-2-(hydroxymethyl)-1-(9-methoxynonyl)piperidine-3,4,5-triol
CID 132608579
(3R,4R)-1-(12-aminododecyl)-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 46780261
(2R,3R,4R,5S)-1-(cyclopentylmethyl)-2-(hydroxymethyl)piperidine-3,4,5-triol;(2R,3R,4R,5S)-1-(cyclopropylmethyl)-2-(hydroxymethyl)piperidine-3,4,5-triol;(2R,3R,4R,5S)-2-(hydroxymethyl)-1-nonylpiperidine-3,4,5-triol;(2R,3R,4R,5S)-2-(hydroxymethyl)-1-octylpiperidine-3,4,5-triol
CID 161445653
(2R,3R,4R,5S)-1-[5-(1-bicyclo[5.2.1]decanylmethoxy)pentyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 118411126
(2R,3R,4R,5S)-1-[6-(2-bicyclo[2.2.1]heptanyloxy)hexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 53326038
6-[3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexanoic acid
CID 4517716
2-(hydroxymethyl)-1-[5-[(4-methyl-1-tricyclo[3.3.1.03,7]nonanyl)methoxy]pentyl]piperidine-3,4,5-triol
CID 123515284
2-(hydroxymethyl)-1-octylpiperidine-3,4,5-triol
CID 12766488

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5S)-1-[5-[(4-cyclohexyl-3-fluorocyclohexyl)methoxy]pentyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
The IUPAC name of (2R,3S,4R,5S)-1-[5-[(4-cyclohexyl-3-fluorocyclohexyl)methoxy]pentyl]-2-(hydroxymethyl)piperidine-3,4,5-triol (CID 140802147) is (2R,3S,4R,5S)-1-[5-[(4-cyclohexyl-3-fluorocyclohexyl)methoxy]pentyl]-2-(hydroxymethyl)piperidine-3,4,5-triol.
What is the SMILES notation for (2R,3S,4R,5S)-1-[5-[(4-cyclohexyl-3-fluorocyclohexyl)methoxy]pentyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
The canonical SMILES for (2R,3S,4R,5S)-1-[5-[(4-cyclohexyl-3-fluorocyclohexyl)methoxy]pentyl]-2-(hydroxymethyl)piperidine-3,4,5-triol is OC[C@@H]1[C@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCC1CCC(C2CCCCC2)C(F)C1.
What is the InChIKey of (2R,3S,4R,5S)-1-[5-[(4-cyclohexyl-3-fluorocyclohexyl)methoxy]pentyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
The InChIKey is JVNFDIDOZZLLQK-FCCLPNMQSA-N. The full InChI is InChI=1S/C24H44FNO5/c25-20-13-17(9-10-19(20)18-7-3-1-4-8-18)16-31-12-6-2-5-11-26-14-22(28)24(30)23(29)21(26)15-27/h17-24,27-30H,1-16H2/t17?,19?,20?,21-,22+,23+,24-/m1/s1.
What are the key properties of (2R,3S,4R,5S)-1-[5-[(4-cyclohexyl-3-fluorocyclohexyl)methoxy]pentyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
(2R,3S,4R,5S)-1-[5-[(4-cyclohexyl-3-fluorocyclohexyl)methoxy]pentyl]-2-(hydroxymethyl)piperidine-3,4,5-triol has a molecular weight of 445.62 g/mol, XLogP of 2.27, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5S)-1-[5-[(4-cyclohexyl-3-fluorocyclohexyl)methoxy]pentyl]-2-(hydroxymethyl)piperidine-3,4,5-triol is sourced from PubChem (CID 140802147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).