(1R,2S,3S,4R,5R)-4-(cyclohexylmethylamino)-5-(hydroxymethyl)cyclopentane-1,2,3-triol

C13H25NO4 — CID 101139984

IUPAC(1R,2S,3S,4R,5R)-4-(cyclohexylmethylamino)-5-(hydroxymethyl)cyclopentane-1,2,3-triol
SMILESOC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1NCC1CCCCC1
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/t9-,10+,11+,12-,13-/m0/s1
InChIKeyPETSRUBXPDOLKZ-QWQWKMKNSA-N
MW259.35 g/mol
LogP-0.77
Rot. Bonds4

About (1R,2S,3S,4R,5R)-4-(cyclohexylmethylamino)-5-(hydroxymethyl)cyclopentane-1,2,3-triol

(1R,2S,3S,4R,5R)-4-(cyclohexylmethylamino)-5-(hydroxymethyl)cyclopentane-1,2,3-triol (PubChem CID 101139984) has the molecular formula C13H25NO4 and a molecular weight of 259.35 g/mol. Its IUPAC name is (1R,2S,3S,4R,5R)-4-(cyclohexylmethylamino)-5-(hydroxymethyl)cyclopentane-1,2,3-triol.

Molecular Properties

Compound Name(1R,2S,3S,4R,5R)-4-(cyclohexylmethylamino)-5-(hydroxymethyl)cyclopentane-1,2,3-triol
PubChem CID101139984
Molecular FormulaC13H25NO4
Molecular Weight259.35 g/mol
Exact Mass259.18
IUPAC Name(1R,2S,3S,4R,5R)-4-(cyclohexylmethylamino)-5-(hydroxymethyl)cyclopentane-1,2,3-triol
SMILESOC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1NCC1CCCCC1
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/t9-,10+,11+,12-,13-/m0/s1
InChIKeyPETSRUBXPDOLKZ-QWQWKMKNSA-N
XLogP-0.77
TPSA92.95 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 5-0.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,4R,5R)-4-(cyclohexylmethylamino)-5-(hydroxymethyl)cyclopentane-1,2,3-triol?
The IUPAC name of (1R,2S,3S,4R,5R)-4-(cyclohexylmethylamino)-5-(hydroxymethyl)cyclopentane-1,2,3-triol (CID 101139984) is (1R,2S,3S,4R,5R)-4-(cyclohexylmethylamino)-5-(hydroxymethyl)cyclopentane-1,2,3-triol.
What is the SMILES notation for (1R,2S,3S,4R,5R)-4-(cyclohexylmethylamino)-5-(hydroxymethyl)cyclopentane-1,2,3-triol?
The canonical SMILES for (1R,2S,3S,4R,5R)-4-(cyclohexylmethylamino)-5-(hydroxymethyl)cyclopentane-1,2,3-triol is OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1NCC1CCCCC1.
What is the InChIKey of (1R,2S,3S,4R,5R)-4-(cyclohexylmethylamino)-5-(hydroxymethyl)cyclopentane-1,2,3-triol?
The InChIKey is PETSRUBXPDOLKZ-QWQWKMKNSA-N. 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/t9-,10+,11+,12-,13-/m0/s1.
What are the key properties of (1R,2S,3S,4R,5R)-4-(cyclohexylmethylamino)-5-(hydroxymethyl)cyclopentane-1,2,3-triol?
(1R,2S,3S,4R,5R)-4-(cyclohexylmethylamino)-5-(hydroxymethyl)cyclopentane-1,2,3-triol has a molecular weight of 259.35 g/mol, XLogP of -0.77, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,4R,5R)-4-(cyclohexylmethylamino)-5-(hydroxymethyl)cyclopentane-1,2,3-triol is sourced from PubChem (CID 101139984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).