2-(7-hydroxy-6-methoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-yl)acetaldehyde

C9H14O6 — CID 171620822

IUPAC2-(7-hydroxy-6-methoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-yl)acetaldehyde
SMILESCOC1OCC2OC(CC=O)OC2C1O
InChIInChI=1S/C9H14O6/c1-12-9-7(11)8-5(4-13-9)14-6(15-8)2-3-10/h3,5-9,11H,2,4H2,1H3
InChIKeyRAXJXIIZZHAVIQ-UHFFFAOYSA-N
MW218.20 g/mol
LogP-0.95
Rot. Bonds3

About 2-(7-hydroxy-6-methoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-yl)acetaldehyde

2-(7-hydroxy-6-methoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-yl)acetaldehyde (PubChem CID 171620822) has the molecular formula C9H14O6 and a molecular weight of 218.20 g/mol. Its IUPAC name is 2-(7-hydroxy-6-methoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-yl)acetaldehyde.

Molecular Properties

Compound Name2-(7-hydroxy-6-methoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-yl)acetaldehyde
PubChem CID171620822
Molecular FormulaC9H14O6
Molecular Weight218.20 g/mol
Exact Mass218.08
IUPAC Name2-(7-hydroxy-6-methoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-yl)acetaldehyde
SMILESCOC1OCC2OC(CC=O)OC2C1O
InChIInChI=1S/C9H14O6/c1-12-9-7(11)8-5(4-13-9)14-6(15-8)2-3-10/h3,5-9,11H,2,4H2,1H3
InChIKeyRAXJXIIZZHAVIQ-UHFFFAOYSA-N
XLogP-0.95
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.20
LogP ≤ 5-0.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(7-hydroxy-6-methoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-yl)acetaldehyde?
The IUPAC name of 2-(7-hydroxy-6-methoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-yl)acetaldehyde (CID 171620822) is 2-(7-hydroxy-6-methoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-yl)acetaldehyde.
What is the SMILES notation for 2-(7-hydroxy-6-methoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-yl)acetaldehyde?
The canonical SMILES for 2-(7-hydroxy-6-methoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-yl)acetaldehyde is COC1OCC2OC(CC=O)OC2C1O.
What is the InChIKey of 2-(7-hydroxy-6-methoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-yl)acetaldehyde?
The InChIKey is RAXJXIIZZHAVIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O6/c1-12-9-7(11)8-5(4-13-9)14-6(15-8)2-3-10/h3,5-9,11H,2,4H2,1H3.
What are the key properties of 2-(7-hydroxy-6-methoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-yl)acetaldehyde?
2-(7-hydroxy-6-methoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-yl)acetaldehyde has a molecular weight of 218.20 g/mol, XLogP of -0.95, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-hydroxy-6-methoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-yl)acetaldehyde is sourced from PubChem (CID 171620822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).