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

C14H29NO4 — CID 154572779

IUPAC(1S,2S,3S,4R,5R)-4-(hydroxymethyl)-5-(octylamino)cyclopentane-1,2,3-triol
SMILESCCCCCCCCN[C@H]1[C@H](O)[C@@H](O)[C@@H](O)[C@H]1CO
InChIInChI=1S/C14H29NO4/c1-2-3-4-5-6-7-8-15-11-10(9-16)12(17)14(19)13(11)18/h10-19H,2-9H2,1H3/t10-,11+,12-,13-,14-/m0/s1
InChIKeyUZTOTQLQFAGSAI-NDKCEZKHSA-N
MW275.39 g/mol
LogP0.01
Rot. Bonds9

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

(1S,2S,3S,4R,5R)-4-(hydroxymethyl)-5-(octylamino)cyclopentane-1,2,3-triol (PubChem CID 154572779) has the molecular formula C14H29NO4 and a molecular weight of 275.39 g/mol. Its IUPAC name is (1S,2S,3S,4R,5R)-4-(hydroxymethyl)-5-(octylamino)cyclopentane-1,2,3-triol.

Molecular Properties

Compound Name(1S,2S,3S,4R,5R)-4-(hydroxymethyl)-5-(octylamino)cyclopentane-1,2,3-triol
PubChem CID154572779
Molecular FormulaC14H29NO4
Molecular Weight275.39 g/mol
Exact Mass275.21
IUPAC Name(1S,2S,3S,4R,5R)-4-(hydroxymethyl)-5-(octylamino)cyclopentane-1,2,3-triol
SMILESCCCCCCCCN[C@H]1[C@H](O)[C@@H](O)[C@@H](O)[C@H]1CO
InChIInChI=1S/C14H29NO4/c1-2-3-4-5-6-7-8-15-11-10(9-16)12(17)14(19)13(11)18/h10-19H,2-9H2,1H3/t10-,11+,12-,13-,14-/m0/s1
InChIKeyUZTOTQLQFAGSAI-NDKCEZKHSA-N
XLogP0.01
TPSA92.95 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 50.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,4R,5R)-4-(hydroxymethyl)-5-(octylamino)cyclopentane-1,2,3-triol?
The IUPAC name of (1S,2S,3S,4R,5R)-4-(hydroxymethyl)-5-(octylamino)cyclopentane-1,2,3-triol (CID 154572779) is (1S,2S,3S,4R,5R)-4-(hydroxymethyl)-5-(octylamino)cyclopentane-1,2,3-triol.
What is the SMILES notation for (1S,2S,3S,4R,5R)-4-(hydroxymethyl)-5-(octylamino)cyclopentane-1,2,3-triol?
The canonical SMILES for (1S,2S,3S,4R,5R)-4-(hydroxymethyl)-5-(octylamino)cyclopentane-1,2,3-triol is CCCCCCCCN[C@H]1[C@H](O)[C@@H](O)[C@@H](O)[C@H]1CO.
What is the InChIKey of (1S,2S,3S,4R,5R)-4-(hydroxymethyl)-5-(octylamino)cyclopentane-1,2,3-triol?
The InChIKey is UZTOTQLQFAGSAI-NDKCEZKHSA-N. The full InChI is InChI=1S/C14H29NO4/c1-2-3-4-5-6-7-8-15-11-10(9-16)12(17)14(19)13(11)18/h10-19H,2-9H2,1H3/t10-,11+,12-,13-,14-/m0/s1.
What are the key properties of (1S,2S,3S,4R,5R)-4-(hydroxymethyl)-5-(octylamino)cyclopentane-1,2,3-triol?
(1S,2S,3S,4R,5R)-4-(hydroxymethyl)-5-(octylamino)cyclopentane-1,2,3-triol has a molecular weight of 275.39 g/mol, XLogP of 0.01, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,4R,5R)-4-(hydroxymethyl)-5-(octylamino)cyclopentane-1,2,3-triol is sourced from PubChem (CID 154572779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).