(3S,4R,5R)-3,4,5-trihydroxy-1-(6-propoxyhexyl)piperidin-2-one

C14H27NO5 — CID 44566016

IUPAC(3S,4R,5R)-3,4,5-trihydroxy-1-(6-propoxyhexyl)piperidin-2-one
SMILESCCCOCCCCCCN1C[C@@H](O)[C@@H](O)[C@H](O)C1=O
InChIInChI=1S/C14H27NO5/c1-2-8-20-9-6-4-3-5-7-15-10-11(16)12(17)13(18)14(15)19/h11-13,16-18H,2-10H2,1H3/t11-,12-,13+/m1/s1
InChIKeyFIFMTBYAVBDNBK-UPJWGTAASA-N
MW289.37 g/mol
LogP-0.10
Rot. Bonds9

About (3S,4R,5R)-3,4,5-trihydroxy-1-(6-propoxyhexyl)piperidin-2-one

(3S,4R,5R)-3,4,5-trihydroxy-1-(6-propoxyhexyl)piperidin-2-one (PubChem CID 44566016) has the molecular formula C14H27NO5 and a molecular weight of 289.37 g/mol. Its IUPAC name is (3S,4R,5R)-3,4,5-trihydroxy-1-(6-propoxyhexyl)piperidin-2-one.

Molecular Properties

Compound Name(3S,4R,5R)-3,4,5-trihydroxy-1-(6-propoxyhexyl)piperidin-2-one
PubChem CID44566016
Molecular FormulaC14H27NO5
Molecular Weight289.37 g/mol
Exact Mass289.19
IUPAC Name(3S,4R,5R)-3,4,5-trihydroxy-1-(6-propoxyhexyl)piperidin-2-one
SMILESCCCOCCCCCCN1C[C@@H](O)[C@@H](O)[C@H](O)C1=O
InChIInChI=1S/C14H27NO5/c1-2-8-20-9-6-4-3-5-7-15-10-11(16)12(17)13(18)14(15)19/h11-13,16-18H,2-10H2,1H3/t11-,12-,13+/m1/s1
InChIKeyFIFMTBYAVBDNBK-UPJWGTAASA-N
XLogP-0.10
TPSA90.23 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.37
LogP ≤ 5-0.10
H-Bond Donors ≤ 53
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 (3S,4R,5R)-3,4,5-trihydroxy-1-(6-propoxyhexyl)piperidin-2-one?
The IUPAC name of (3S,4R,5R)-3,4,5-trihydroxy-1-(6-propoxyhexyl)piperidin-2-one (CID 44566016) is (3S,4R,5R)-3,4,5-trihydroxy-1-(6-propoxyhexyl)piperidin-2-one.
What is the SMILES notation for (3S,4R,5R)-3,4,5-trihydroxy-1-(6-propoxyhexyl)piperidin-2-one?
The canonical SMILES for (3S,4R,5R)-3,4,5-trihydroxy-1-(6-propoxyhexyl)piperidin-2-one is CCCOCCCCCCN1C[C@@H](O)[C@@H](O)[C@H](O)C1=O.
What is the InChIKey of (3S,4R,5R)-3,4,5-trihydroxy-1-(6-propoxyhexyl)piperidin-2-one?
The InChIKey is FIFMTBYAVBDNBK-UPJWGTAASA-N. The full InChI is InChI=1S/C14H27NO5/c1-2-8-20-9-6-4-3-5-7-15-10-11(16)12(17)13(18)14(15)19/h11-13,16-18H,2-10H2,1H3/t11-,12-,13+/m1/s1.
What are the key properties of (3S,4R,5R)-3,4,5-trihydroxy-1-(6-propoxyhexyl)piperidin-2-one?
(3S,4R,5R)-3,4,5-trihydroxy-1-(6-propoxyhexyl)piperidin-2-one has a molecular weight of 289.37 g/mol, XLogP of -0.10, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R)-3,4,5-trihydroxy-1-(6-propoxyhexyl)piperidin-2-one is sourced from PubChem (CID 44566016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).