(1R,6R,8aS)-6-hydroxy-1-[(E,5R)-5-hydroxyhex-1-enyl]-8-methyl-1,5,6,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-3-one

C14H21NO4 — CID 46868060

IUPAC(1R,6R,8aS)-6-hydroxy-1-[(E,5R)-5-hydroxyhex-1-enyl]-8-methyl-1,5,6,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
SMILESCC1=C[C@@H](O)CN2C(=O)O[C@H](/C=C/CC[C@@H](C)O)[C@H]12
InChIInChI=1S/C14H21NO4/c1-9-7-11(17)8-15-13(9)12(19-14(15)18)6-4-3-5-10(2)16/h4,6-7,10-13,16-17H,3,5,8H2,1-2H3/b6-4+/t10-,11-,12-,13+/m1/s1
InChIKeyUHIQJXLTBHADDM-BQGVYOIKSA-N
MW267.32 g/mol
LogP1.21
Rot. Bonds4

About (1R,6R,8aS)-6-hydroxy-1-[(E,5R)-5-hydroxyhex-1-enyl]-8-methyl-1,5,6,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-3-one

(1R,6R,8aS)-6-hydroxy-1-[(E,5R)-5-hydroxyhex-1-enyl]-8-methyl-1,5,6,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-3-one (PubChem CID 46868060) has the molecular formula C14H21NO4 and a molecular weight of 267.32 g/mol. Its IUPAC name is (1R,6R,8aS)-6-hydroxy-1-[(E,5R)-5-hydroxyhex-1-enyl]-8-methyl-1,5,6,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-3-one.

Molecular Properties

Compound Name(1R,6R,8aS)-6-hydroxy-1-[(E,5R)-5-hydroxyhex-1-enyl]-8-methyl-1,5,6,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
PubChem CID46868060
Molecular FormulaC14H21NO4
Molecular Weight267.32 g/mol
Exact Mass267.15
IUPAC Name(1R,6R,8aS)-6-hydroxy-1-[(E,5R)-5-hydroxyhex-1-enyl]-8-methyl-1,5,6,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
SMILESCC1=C[C@@H](O)CN2C(=O)O[C@H](/C=C/CC[C@@H](C)O)[C@H]12
InChIInChI=1S/C14H21NO4/c1-9-7-11(17)8-15-13(9)12(19-14(15)18)6-4-3-5-10(2)16/h4,6-7,10-13,16-17H,3,5,8H2,1-2H3/b6-4+/t10-,11-,12-,13+/m1/s1
InChIKeyUHIQJXLTBHADDM-BQGVYOIKSA-N
XLogP1.21
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,6R,8aS)-6-hydroxy-1-[(E,5R)-5-hydroxyhex-1-enyl]-8-methyl-1,5,6,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-3-one?
The IUPAC name of (1R,6R,8aS)-6-hydroxy-1-[(E,5R)-5-hydroxyhex-1-enyl]-8-methyl-1,5,6,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-3-one (CID 46868060) is (1R,6R,8aS)-6-hydroxy-1-[(E,5R)-5-hydroxyhex-1-enyl]-8-methyl-1,5,6,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-3-one.
What is the SMILES notation for (1R,6R,8aS)-6-hydroxy-1-[(E,5R)-5-hydroxyhex-1-enyl]-8-methyl-1,5,6,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-3-one?
The canonical SMILES for (1R,6R,8aS)-6-hydroxy-1-[(E,5R)-5-hydroxyhex-1-enyl]-8-methyl-1,5,6,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-3-one is CC1=C[C@@H](O)CN2C(=O)O[C@H](/C=C/CC[C@@H](C)O)[C@H]12.
What is the InChIKey of (1R,6R,8aS)-6-hydroxy-1-[(E,5R)-5-hydroxyhex-1-enyl]-8-methyl-1,5,6,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-3-one?
The InChIKey is UHIQJXLTBHADDM-BQGVYOIKSA-N. The full InChI is InChI=1S/C14H21NO4/c1-9-7-11(17)8-15-13(9)12(19-14(15)18)6-4-3-5-10(2)16/h4,6-7,10-13,16-17H,3,5,8H2,1-2H3/b6-4+/t10-,11-,12-,13+/m1/s1.
What are the key properties of (1R,6R,8aS)-6-hydroxy-1-[(E,5R)-5-hydroxyhex-1-enyl]-8-methyl-1,5,6,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-3-one?
(1R,6R,8aS)-6-hydroxy-1-[(E,5R)-5-hydroxyhex-1-enyl]-8-methyl-1,5,6,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-3-one has a molecular weight of 267.32 g/mol, XLogP of 1.21, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6R,8aS)-6-hydroxy-1-[(E,5R)-5-hydroxyhex-1-enyl]-8-methyl-1,5,6,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-3-one is sourced from PubChem (CID 46868060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).