(10aS)-5-methyl-3-oxo-1,5,5a,6,7,8,9,9a,10,10a-decahydro-[1,3]oxazolo[3,4-b]isoquinoline-9-carbaldehyde

C13H19NO3 — CID 163389000

IUPAC(10aS)-5-methyl-3-oxo-1,5,5a,6,7,8,9,9a,10,10a-decahydro-[1,3]oxazolo[3,4-b]isoquinoline-9-carbaldehyde
SMILESCC1C2CCCC(C=O)C2C[C@H]2COC(=O)N12
InChIInChI=1S/C13H19NO3/c1-8-11-4-2-3-9(6-15)12(11)5-10-7-17-13(16)14(8)10/h6,8-12H,2-5,7H2,1H3/t8?,9?,10-,11?,12?/m0/s1
InChIKeyRGEFITYLWXDBMB-XRLJAJMSSA-N
MW237.30 g/mol
LogP1.83
Rot. Bonds1

About (10aS)-5-methyl-3-oxo-1,5,5a,6,7,8,9,9a,10,10a-decahydro-[1,3]oxazolo[3,4-b]isoquinoline-9-carbaldehyde

(10aS)-5-methyl-3-oxo-1,5,5a,6,7,8,9,9a,10,10a-decahydro-[1,3]oxazolo[3,4-b]isoquinoline-9-carbaldehyde (PubChem CID 163389000) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is (10aS)-5-methyl-3-oxo-1,5,5a,6,7,8,9,9a,10,10a-decahydro-[1,3]oxazolo[3,4-b]isoquinoline-9-carbaldehyde.

Molecular Properties

Compound Name(10aS)-5-methyl-3-oxo-1,5,5a,6,7,8,9,9a,10,10a-decahydro-[1,3]oxazolo[3,4-b]isoquinoline-9-carbaldehyde
PubChem CID163389000
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name(10aS)-5-methyl-3-oxo-1,5,5a,6,7,8,9,9a,10,10a-decahydro-[1,3]oxazolo[3,4-b]isoquinoline-9-carbaldehyde
SMILESCC1C2CCCC(C=O)C2C[C@H]2COC(=O)N12
InChIInChI=1S/C13H19NO3/c1-8-11-4-2-3-9(6-15)12(11)5-10-7-17-13(16)14(8)10/h6,8-12H,2-5,7H2,1H3/t8?,9?,10-,11?,12?/m0/s1
InChIKeyRGEFITYLWXDBMB-XRLJAJMSSA-N
XLogP1.83
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (10aS)-5-methyl-3-oxo-1,5,5a,6,7,8,9,9a,10,10a-decahydro-[1,3]oxazolo[3,4-b]isoquinoline-9-carbaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of (10aS)-5-methyl-3-oxo-1,5,5a,6,7,8,9,9a,10,10a-decahydro-[1,3]oxazolo[3,4-b]isoquinoline-9-carbaldehyde?
The IUPAC name of (10aS)-5-methyl-3-oxo-1,5,5a,6,7,8,9,9a,10,10a-decahydro-[1,3]oxazolo[3,4-b]isoquinoline-9-carbaldehyde (CID 163389000) is (10aS)-5-methyl-3-oxo-1,5,5a,6,7,8,9,9a,10,10a-decahydro-[1,3]oxazolo[3,4-b]isoquinoline-9-carbaldehyde.
What is the SMILES notation for (10aS)-5-methyl-3-oxo-1,5,5a,6,7,8,9,9a,10,10a-decahydro-[1,3]oxazolo[3,4-b]isoquinoline-9-carbaldehyde?
The canonical SMILES for (10aS)-5-methyl-3-oxo-1,5,5a,6,7,8,9,9a,10,10a-decahydro-[1,3]oxazolo[3,4-b]isoquinoline-9-carbaldehyde is CC1C2CCCC(C=O)C2C[C@H]2COC(=O)N12.
What is the InChIKey of (10aS)-5-methyl-3-oxo-1,5,5a,6,7,8,9,9a,10,10a-decahydro-[1,3]oxazolo[3,4-b]isoquinoline-9-carbaldehyde?
The InChIKey is RGEFITYLWXDBMB-XRLJAJMSSA-N. The full InChI is InChI=1S/C13H19NO3/c1-8-11-4-2-3-9(6-15)12(11)5-10-7-17-13(16)14(8)10/h6,8-12H,2-5,7H2,1H3/t8?,9?,10-,11?,12?/m0/s1.
What are the key properties of (10aS)-5-methyl-3-oxo-1,5,5a,6,7,8,9,9a,10,10a-decahydro-[1,3]oxazolo[3,4-b]isoquinoline-9-carbaldehyde?
(10aS)-5-methyl-3-oxo-1,5,5a,6,7,8,9,9a,10,10a-decahydro-[1,3]oxazolo[3,4-b]isoquinoline-9-carbaldehyde has a molecular weight of 237.30 g/mol, XLogP of 1.83, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (10aS)-5-methyl-3-oxo-1,5,5a,6,7,8,9,9a,10,10a-decahydro-[1,3]oxazolo[3,4-b]isoquinoline-9-carbaldehyde is sourced from PubChem (CID 163389000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).