(4aS,9aR)-5-oxo-1,4a,6,7,8,9a-hexahydropyrano[3,4-b][1]benzofuran-3-carbaldehyde

C12H12O4 — CID 102363066

IUPAC(4aS,9aR)-5-oxo-1,4a,6,7,8,9a-hexahydropyrano[3,4-b][1]benzofuran-3-carbaldehyde
SMILESO=CC1=C[C@H]2C3=C(CCCC3=O)O[C@H]2CO1
InChIInChI=1S/C12H12O4/c13-5-7-4-8-11(6-15-7)16-10-3-1-2-9(14)12(8)10/h4-5,8,11H,1-3,6H2/t8-,11+/m1/s1
InChIKeyLYIVQOAVTYJPBO-KCJUWKMLSA-N
MW220.22 g/mol
LogP1.12
Rot. Bonds1

About (4aS,9aR)-5-oxo-1,4a,6,7,8,9a-hexahydropyrano[3,4-b][1]benzofuran-3-carbaldehyde

(4aS,9aR)-5-oxo-1,4a,6,7,8,9a-hexahydropyrano[3,4-b][1]benzofuran-3-carbaldehyde (PubChem CID 102363066) has the molecular formula C12H12O4 and a molecular weight of 220.22 g/mol. Its IUPAC name is (4aS,9aR)-5-oxo-1,4a,6,7,8,9a-hexahydropyrano[3,4-b][1]benzofuran-3-carbaldehyde.

Molecular Properties

Compound Name(4aS,9aR)-5-oxo-1,4a,6,7,8,9a-hexahydropyrano[3,4-b][1]benzofuran-3-carbaldehyde
PubChem CID102363066
Molecular FormulaC12H12O4
Molecular Weight220.22 g/mol
Exact Mass220.07
IUPAC Name(4aS,9aR)-5-oxo-1,4a,6,7,8,9a-hexahydropyrano[3,4-b][1]benzofuran-3-carbaldehyde
SMILESO=CC1=C[C@H]2C3=C(CCCC3=O)O[C@H]2CO1
InChIInChI=1S/C12H12O4/c13-5-7-4-8-11(6-15-7)16-10-3-1-2-9(14)12(8)10/h4-5,8,11H,1-3,6H2/t8-,11+/m1/s1
InChIKeyLYIVQOAVTYJPBO-KCJUWKMLSA-N
XLogP1.12
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.22
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4aS,9aR)-5-oxo-1,4a,6,7,8,9a-hexahydropyrano[3,4-b][1]benzofuran-3-carbaldehyde?
The IUPAC name of (4aS,9aR)-5-oxo-1,4a,6,7,8,9a-hexahydropyrano[3,4-b][1]benzofuran-3-carbaldehyde (CID 102363066) is (4aS,9aR)-5-oxo-1,4a,6,7,8,9a-hexahydropyrano[3,4-b][1]benzofuran-3-carbaldehyde.
What is the SMILES notation for (4aS,9aR)-5-oxo-1,4a,6,7,8,9a-hexahydropyrano[3,4-b][1]benzofuran-3-carbaldehyde?
The canonical SMILES for (4aS,9aR)-5-oxo-1,4a,6,7,8,9a-hexahydropyrano[3,4-b][1]benzofuran-3-carbaldehyde is O=CC1=C[C@H]2C3=C(CCCC3=O)O[C@H]2CO1.
What is the InChIKey of (4aS,9aR)-5-oxo-1,4a,6,7,8,9a-hexahydropyrano[3,4-b][1]benzofuran-3-carbaldehyde?
The InChIKey is LYIVQOAVTYJPBO-KCJUWKMLSA-N. The full InChI is InChI=1S/C12H12O4/c13-5-7-4-8-11(6-15-7)16-10-3-1-2-9(14)12(8)10/h4-5,8,11H,1-3,6H2/t8-,11+/m1/s1.
What are the key properties of (4aS,9aR)-5-oxo-1,4a,6,7,8,9a-hexahydropyrano[3,4-b][1]benzofuran-3-carbaldehyde?
(4aS,9aR)-5-oxo-1,4a,6,7,8,9a-hexahydropyrano[3,4-b][1]benzofuran-3-carbaldehyde has a molecular weight of 220.22 g/mol, XLogP of 1.12, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,9aR)-5-oxo-1,4a,6,7,8,9a-hexahydropyrano[3,4-b][1]benzofuran-3-carbaldehyde is sourced from PubChem (CID 102363066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).