cyclohexylmethyl-[(1R,2S,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclopentyl]azanium

C13H26NO4+ — CID 117071747

IUPACcyclohexylmethyl-[(1R,2S,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclopentyl]azanium
SMILESOC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1[NH2+]CC1CCCCC1
InChIInChI=1S/C13H25NO4/c15-7-9-10(12(17)13(18)11(9)16)14-6-8-4-2-1-3-5-8/h8-18H,1-7H2/p+1/t9-,10+,11+,12-,13-/m0/s1
InChIKeyPETSRUBXPDOLKZ-QWQWKMKNSA-O
MW260.35 g/mol
LogP-1.80
Rot. Bonds4

About cyclohexylmethyl-[(1R,2S,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclopentyl]azanium

cyclohexylmethyl-[(1R,2S,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclopentyl]azanium (PubChem CID 117071747) has the molecular formula C13H26NO4+ and a molecular weight of 260.35 g/mol. Its IUPAC name is cyclohexylmethyl-[(1R,2S,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclopentyl]azanium.

Molecular Properties

Compound Namecyclohexylmethyl-[(1R,2S,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclopentyl]azanium
PubChem CID117071747
Molecular FormulaC13H26NO4+
Molecular Weight260.35 g/mol
Exact Mass260.19
IUPAC Namecyclohexylmethyl-[(1R,2S,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclopentyl]azanium
SMILESOC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1[NH2+]CC1CCCCC1
InChIInChI=1S/C13H25NO4/c15-7-9-10(12(17)13(18)11(9)16)14-6-8-4-2-1-3-5-8/h8-18H,1-7H2/p+1/t9-,10+,11+,12-,13-/m0/s1
InChIKeyPETSRUBXPDOLKZ-QWQWKMKNSA-O
XLogP-1.80
TPSA97.53 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.35
LogP ≤ 5-1.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cyclohexylmethyl-[(1R,2S,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclopentyl]azanium?
The IUPAC name of cyclohexylmethyl-[(1R,2S,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclopentyl]azanium (CID 117071747) is cyclohexylmethyl-[(1R,2S,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclopentyl]azanium.
What is the SMILES notation for cyclohexylmethyl-[(1R,2S,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclopentyl]azanium?
The canonical SMILES for cyclohexylmethyl-[(1R,2S,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclopentyl]azanium is OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1[NH2+]CC1CCCCC1.
What is the InChIKey of cyclohexylmethyl-[(1R,2S,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclopentyl]azanium?
The InChIKey is PETSRUBXPDOLKZ-QWQWKMKNSA-O. The full InChI is InChI=1S/C13H25NO4/c15-7-9-10(12(17)13(18)11(9)16)14-6-8-4-2-1-3-5-8/h8-18H,1-7H2/p+1/t9-,10+,11+,12-,13-/m0/s1.
What are the key properties of cyclohexylmethyl-[(1R,2S,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclopentyl]azanium?
cyclohexylmethyl-[(1R,2S,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclopentyl]azanium has a molecular weight of 260.35 g/mol, XLogP of -1.80, 4 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexylmethyl-[(1R,2S,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclopentyl]azanium is sourced from PubChem (CID 117071747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).