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

C15H28N2O5 — CID 46912343

IUPAC(5S,6S,7S,8R)-6,7,8-trihydroxy-5-(octylamino)-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
SMILESCCCCCCCCN[C@@H]1[C@H](O)[C@@H](O)[C@H](O)C2COC(=O)N21
InChIInChI=1S/C15H28N2O5/c1-2-3-4-5-6-7-8-16-14-13(20)12(19)11(18)10-9-22-15(21)17(10)14/h10-14,16,18-20H,2-9H2,1H3/t10?,11-,12+,13-,14+/m1/s1
InChIKeyVQLNHJXNPWFDCB-YUSLTOFOSA-N
MW316.40 g/mol
LogP0.18
Rot. Bonds8

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

(5S,6S,7S,8R)-6,7,8-trihydroxy-5-(octylamino)-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one (PubChem CID 46912343) has the molecular formula C15H28N2O5 and a molecular weight of 316.40 g/mol. Its IUPAC name is (5S,6S,7S,8R)-6,7,8-trihydroxy-5-(octylamino)-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one.

Molecular Properties

Compound Name(5S,6S,7S,8R)-6,7,8-trihydroxy-5-(octylamino)-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
PubChem CID46912343
Molecular FormulaC15H28N2O5
Molecular Weight316.40 g/mol
Exact Mass316.20
IUPAC Name(5S,6S,7S,8R)-6,7,8-trihydroxy-5-(octylamino)-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
SMILESCCCCCCCCN[C@@H]1[C@H](O)[C@@H](O)[C@H](O)C2COC(=O)N21
InChIInChI=1S/C15H28N2O5/c1-2-3-4-5-6-7-8-16-14-13(20)12(19)11(18)10-9-22-15(21)17(10)14/h10-14,16,18-20H,2-9H2,1H3/t10?,11-,12+,13-,14+/m1/s1
InChIKeyVQLNHJXNPWFDCB-YUSLTOFOSA-N
XLogP0.18
TPSA102.26 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 50.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

(5R,7S,8R)-5-(butylsulfamoylamino)-6,7,8-trihydroxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
CID 174135139
5-ethyl-6,7-dihydroxy-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
CID 130151846
(5R,6R,7S,8R,8aR)-5,6,7,8-tetrahydroxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
CID 10632038
[(5R,8R)-6,7-diacetyloxy-5-(didodecoxyphosphorylamino)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-8-yl] acetate
CID 174135053
(5R,6S)-6-propyl-3-oxa-1-azabicyclo[3.1.0]hexan-2-one
CID 10486942
N-tetradecyloxiran-2-amine
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(5S,6S,7S,7aS)-6,7-dihydroxy-5-(6-phenylmethoxyhexyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
CID 67174968
(3S,3aR,6R,6aR)-3-(decylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol
CID 78426170
(3R,4S,5R,6R)-2-(heptylamino)-6-(hydroxymethyl)oxane-3,4,5-triol
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3,4-didecyl-1,3-oxazolidin-2-one
CID 69088250
(3R,4S,5S,6R)-2-(hexadecylamino)-6-(hydroxymethyl)oxane-3,4,5-triol
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Frequently Asked Questions

What is the IUPAC name of (5S,6S,7S,8R)-6,7,8-trihydroxy-5-(octylamino)-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one?
The IUPAC name of (5S,6S,7S,8R)-6,7,8-trihydroxy-5-(octylamino)-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one (CID 46912343) is (5S,6S,7S,8R)-6,7,8-trihydroxy-5-(octylamino)-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one.
What is the SMILES notation for (5S,6S,7S,8R)-6,7,8-trihydroxy-5-(octylamino)-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one?
The canonical SMILES for (5S,6S,7S,8R)-6,7,8-trihydroxy-5-(octylamino)-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one is CCCCCCCCN[C@@H]1[C@H](O)[C@@H](O)[C@H](O)C2COC(=O)N21.
What is the InChIKey of (5S,6S,7S,8R)-6,7,8-trihydroxy-5-(octylamino)-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one?
The InChIKey is VQLNHJXNPWFDCB-YUSLTOFOSA-N. The full InChI is InChI=1S/C15H28N2O5/c1-2-3-4-5-6-7-8-16-14-13(20)12(19)11(18)10-9-22-15(21)17(10)14/h10-14,16,18-20H,2-9H2,1H3/t10?,11-,12+,13-,14+/m1/s1.
What are the key properties of (5S,6S,7S,8R)-6,7,8-trihydroxy-5-(octylamino)-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one?
(5S,6S,7S,8R)-6,7,8-trihydroxy-5-(octylamino)-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one has a molecular weight of 316.40 g/mol, XLogP of 0.18, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6S,7S,8R)-6,7,8-trihydroxy-5-(octylamino)-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one is sourced from PubChem (CID 46912343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).