(1R,3aR,8aS,9S,9aS)-1-methyl-3-oxo-1,3a,5,7,8,8a,9,9a-octahydrothiopyrano[4,3-f][2]benzofuran-9-carbaldehyde

C13H16O3S — CID 89201076

IUPAC(1R,3aR,8aS,9S,9aS)-1-methyl-3-oxo-1,3a,5,7,8,8a,9,9a-octahydrothiopyrano[4,3-f][2]benzofuran-9-carbaldehyde
SMILESC[C@H]1OC(=O)[C@@H]2C=C3CSCC[C@H]3[C@H](C=O)[C@H]12
InChIInChI=1S/C13H16O3S/c1-7-12-10(13(15)16-7)4-8-6-17-3-2-9(8)11(12)5-14/h4-5,7,9-12H,2-3,6H2,1H3/t7-,9-,10-,11+,12-/m1/s1
InChIKeyJJQMYNLWMPBBHR-BVNKDQMESA-N
MW252.33 g/mol
LogP1.67
Rot. Bonds1

About (1R,3aR,8aS,9S,9aS)-1-methyl-3-oxo-1,3a,5,7,8,8a,9,9a-octahydrothiopyrano[4,3-f][2]benzofuran-9-carbaldehyde

(1R,3aR,8aS,9S,9aS)-1-methyl-3-oxo-1,3a,5,7,8,8a,9,9a-octahydrothiopyrano[4,3-f][2]benzofuran-9-carbaldehyde (PubChem CID 89201076) has the molecular formula C13H16O3S and a molecular weight of 252.33 g/mol. Its IUPAC name is (1R,3aR,8aS,9S,9aS)-1-methyl-3-oxo-1,3a,5,7,8,8a,9,9a-octahydrothiopyrano[4,3-f][2]benzofuran-9-carbaldehyde.

Molecular Properties

Compound Name(1R,3aR,8aS,9S,9aS)-1-methyl-3-oxo-1,3a,5,7,8,8a,9,9a-octahydrothiopyrano[4,3-f][2]benzofuran-9-carbaldehyde
PubChem CID89201076
Molecular FormulaC13H16O3S
Molecular Weight252.33 g/mol
Exact Mass252.08
IUPAC Name(1R,3aR,8aS,9S,9aS)-1-methyl-3-oxo-1,3a,5,7,8,8a,9,9a-octahydrothiopyrano[4,3-f][2]benzofuran-9-carbaldehyde
SMILESC[C@H]1OC(=O)[C@@H]2C=C3CSCC[C@H]3[C@H](C=O)[C@H]12
InChIInChI=1S/C13H16O3S/c1-7-12-10(13(15)16-7)4-8-6-17-3-2-9(8)11(12)5-14/h4-5,7,9-12H,2-3,6H2,1H3/t7-,9-,10-,11+,12-/m1/s1
InChIKeyJJQMYNLWMPBBHR-BVNKDQMESA-N
XLogP1.67
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.33
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,3aR,8aS,9S,9aS)-1-methyl-3-oxo-1,3a,5,7,8,8a,9,9a-octahydrothiopyrano[4,3-f][2]benzofuran-9-carbaldehyde?
The IUPAC name of (1R,3aR,8aS,9S,9aS)-1-methyl-3-oxo-1,3a,5,7,8,8a,9,9a-octahydrothiopyrano[4,3-f][2]benzofuran-9-carbaldehyde (CID 89201076) is (1R,3aR,8aS,9S,9aS)-1-methyl-3-oxo-1,3a,5,7,8,8a,9,9a-octahydrothiopyrano[4,3-f][2]benzofuran-9-carbaldehyde.
What is the SMILES notation for (1R,3aR,8aS,9S,9aS)-1-methyl-3-oxo-1,3a,5,7,8,8a,9,9a-octahydrothiopyrano[4,3-f][2]benzofuran-9-carbaldehyde?
The canonical SMILES for (1R,3aR,8aS,9S,9aS)-1-methyl-3-oxo-1,3a,5,7,8,8a,9,9a-octahydrothiopyrano[4,3-f][2]benzofuran-9-carbaldehyde is C[C@H]1OC(=O)[C@@H]2C=C3CSCC[C@H]3[C@H](C=O)[C@H]12.
What is the InChIKey of (1R,3aR,8aS,9S,9aS)-1-methyl-3-oxo-1,3a,5,7,8,8a,9,9a-octahydrothiopyrano[4,3-f][2]benzofuran-9-carbaldehyde?
The InChIKey is JJQMYNLWMPBBHR-BVNKDQMESA-N. The full InChI is InChI=1S/C13H16O3S/c1-7-12-10(13(15)16-7)4-8-6-17-3-2-9(8)11(12)5-14/h4-5,7,9-12H,2-3,6H2,1H3/t7-,9-,10-,11+,12-/m1/s1.
What are the key properties of (1R,3aR,8aS,9S,9aS)-1-methyl-3-oxo-1,3a,5,7,8,8a,9,9a-octahydrothiopyrano[4,3-f][2]benzofuran-9-carbaldehyde?
(1R,3aR,8aS,9S,9aS)-1-methyl-3-oxo-1,3a,5,7,8,8a,9,9a-octahydrothiopyrano[4,3-f][2]benzofuran-9-carbaldehyde has a molecular weight of 252.33 g/mol, XLogP of 1.67, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aR,8aS,9S,9aS)-1-methyl-3-oxo-1,3a,5,7,8,8a,9,9a-octahydrothiopyrano[4,3-f][2]benzofuran-9-carbaldehyde is sourced from PubChem (CID 89201076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).