(5R,6S,7R,8R,8aR)-6,7,8-trihydroxy-5-octyl-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one

C15H27NO5 — CID 46900335

IUPAC(5R,6S,7R,8R,8aR)-6,7,8-trihydroxy-5-octyl-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
SMILESCCCCCCCC[C@@H]1[C@H](O)[C@@H](O)[C@H](O)[C@H]2COC(=O)N12
InChIInChI=1S/C15H27NO5/c1-2-3-4-5-6-7-8-10-12(17)14(19)13(18)11-9-21-15(20)16(10)11/h10-14,17-19H,2-9H2,1H3/t10-,11-,12+,13-,14-/m1/s1
InChIKeyWPBUHKYIGWFIFY-RKQHYHRCSA-N
MW301.38 g/mol
LogP1.02
Rot. Bonds7

About (5R,6S,7R,8R,8aR)-6,7,8-trihydroxy-5-octyl-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one

(5R,6S,7R,8R,8aR)-6,7,8-trihydroxy-5-octyl-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one (PubChem CID 46900335) has the molecular formula C15H27NO5 and a molecular weight of 301.38 g/mol. Its IUPAC name is (5R,6S,7R,8R,8aR)-6,7,8-trihydroxy-5-octyl-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one.

Molecular Properties

Compound Name(5R,6S,7R,8R,8aR)-6,7,8-trihydroxy-5-octyl-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
PubChem CID46900335
Molecular FormulaC15H27NO5
Molecular Weight301.38 g/mol
Exact Mass301.19
IUPAC Name(5R,6S,7R,8R,8aR)-6,7,8-trihydroxy-5-octyl-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
SMILESCCCCCCCC[C@@H]1[C@H](O)[C@@H](O)[C@H](O)[C@H]2COC(=O)N12
InChIInChI=1S/C15H27NO5/c1-2-3-4-5-6-7-8-10-12(17)14(19)13(18)11-9-21-15(20)16(10)11/h10-14,17-19H,2-9H2,1H3/t10-,11-,12+,13-,14-/m1/s1
InChIKeyWPBUHKYIGWFIFY-RKQHYHRCSA-N
XLogP1.02
TPSA90.23 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.38
LogP ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (5R,6S,7R,8R,8aR)-6,7,8-trihydroxy-5-octyl-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R,6S,7R,8R,8aR)-6,7,8-trihydroxy-5-octyl-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one?
The IUPAC name of (5R,6S,7R,8R,8aR)-6,7,8-trihydroxy-5-octyl-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one (CID 46900335) is (5R,6S,7R,8R,8aR)-6,7,8-trihydroxy-5-octyl-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one.
What is the SMILES notation for (5R,6S,7R,8R,8aR)-6,7,8-trihydroxy-5-octyl-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one?
The canonical SMILES for (5R,6S,7R,8R,8aR)-6,7,8-trihydroxy-5-octyl-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one is CCCCCCCC[C@@H]1[C@H](O)[C@@H](O)[C@H](O)[C@H]2COC(=O)N12.
What is the InChIKey of (5R,6S,7R,8R,8aR)-6,7,8-trihydroxy-5-octyl-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one?
The InChIKey is WPBUHKYIGWFIFY-RKQHYHRCSA-N. The full InChI is InChI=1S/C15H27NO5/c1-2-3-4-5-6-7-8-10-12(17)14(19)13(18)11-9-21-15(20)16(10)11/h10-14,17-19H,2-9H2,1H3/t10-,11-,12+,13-,14-/m1/s1.
What are the key properties of (5R,6S,7R,8R,8aR)-6,7,8-trihydroxy-5-octyl-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one?
(5R,6S,7R,8R,8aR)-6,7,8-trihydroxy-5-octyl-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one has a molecular weight of 301.38 g/mol, XLogP of 1.02, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S,7R,8R,8aR)-6,7,8-trihydroxy-5-octyl-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one is sourced from PubChem (CID 46900335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).