(3R)-6-methoxy-4-oxo-1-oxaspiro[2.5]octa-5,7-diene-8-carbaldehyde

C9H8O4 — CID 101082408

IUPAC(3R)-6-methoxy-4-oxo-1-oxaspiro[2.5]octa-5,7-diene-8-carbaldehyde
SMILESCOC1=CC(=O)[C@]2(CO2)C(C=O)=C1
InChIInChI=1S/C9H8O4/c1-12-7-2-6(4-10)9(5-13-9)8(11)3-7/h2-4H,5H2,1H3/t9-/m0/s1
InChIKeyPIMFYXCHMRIWRD-VIFPVBQESA-N
MW180.16 g/mol
LogP-0.01
Rot. Bonds2

About (3R)-6-methoxy-4-oxo-1-oxaspiro[2.5]octa-5,7-diene-8-carbaldehyde

(3R)-6-methoxy-4-oxo-1-oxaspiro[2.5]octa-5,7-diene-8-carbaldehyde (PubChem CID 101082408) has the molecular formula C9H8O4 and a molecular weight of 180.16 g/mol. Its IUPAC name is (3R)-6-methoxy-4-oxo-1-oxaspiro[2.5]octa-5,7-diene-8-carbaldehyde.

Molecular Properties

Compound Name(3R)-6-methoxy-4-oxo-1-oxaspiro[2.5]octa-5,7-diene-8-carbaldehyde
PubChem CID101082408
Molecular FormulaC9H8O4
Molecular Weight180.16 g/mol
Exact Mass180.04
IUPAC Name(3R)-6-methoxy-4-oxo-1-oxaspiro[2.5]octa-5,7-diene-8-carbaldehyde
SMILESCOC1=CC(=O)[C@]2(CO2)C(C=O)=C1
InChIInChI=1S/C9H8O4/c1-12-7-2-6(4-10)9(5-13-9)8(11)3-7/h2-4H,5H2,1H3/t9-/m0/s1
InChIKeyPIMFYXCHMRIWRD-VIFPVBQESA-N
XLogP-0.01
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.16
LogP ≤ 5-0.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-Oxabicyclo[4.1.0]hepta-2,4-diene-1,2-dicarbaldehyde
CID 89416627
4,6-Dimethoxy-5-oxocyclohexa-1,3-diene-1-carbaldehyde
CID 175159439
2-Acetyl-7-methoxy-2-methyl-1-oxaspiro[2.5]octa-5,7-dien-4-one
CID 11769695
6-Methoxy-2-methyl-4-oxo-1-oxaspiro[2.5]octa-5,7-diene-8-carbaldehyde
CID 15173296
8-Methyl-1-oxaspiro[2.5]octa-5,7-dien-4-one
CID 100927460
(2R)-2-acetyl-7-methoxy-2-methyl-1-oxaspiro[2.5]octa-5,7-dien-4-one
CID 101669248
(3R)-6-methoxy-2-methyl-4-oxo-1-oxaspiro[2.5]octa-5,7-diene-8-carbaldehyde
CID 131169372
Ethyl 3-acetyl-2-ethyl-6-formyl-2-methylpyran-4-carboxylate
CID 177555374

Frequently Asked Questions

What is the IUPAC name of (3R)-6-methoxy-4-oxo-1-oxaspiro[2.5]octa-5,7-diene-8-carbaldehyde?
The IUPAC name of (3R)-6-methoxy-4-oxo-1-oxaspiro[2.5]octa-5,7-diene-8-carbaldehyde (CID 101082408) is (3R)-6-methoxy-4-oxo-1-oxaspiro[2.5]octa-5,7-diene-8-carbaldehyde.
What is the SMILES notation for (3R)-6-methoxy-4-oxo-1-oxaspiro[2.5]octa-5,7-diene-8-carbaldehyde?
The canonical SMILES for (3R)-6-methoxy-4-oxo-1-oxaspiro[2.5]octa-5,7-diene-8-carbaldehyde is COC1=CC(=O)[C@]2(CO2)C(C=O)=C1.
What is the InChIKey of (3R)-6-methoxy-4-oxo-1-oxaspiro[2.5]octa-5,7-diene-8-carbaldehyde?
The InChIKey is PIMFYXCHMRIWRD-VIFPVBQESA-N. The full InChI is InChI=1S/C9H8O4/c1-12-7-2-6(4-10)9(5-13-9)8(11)3-7/h2-4H,5H2,1H3/t9-/m0/s1.
What are the key properties of (3R)-6-methoxy-4-oxo-1-oxaspiro[2.5]octa-5,7-diene-8-carbaldehyde?
(3R)-6-methoxy-4-oxo-1-oxaspiro[2.5]octa-5,7-diene-8-carbaldehyde has a molecular weight of 180.16 g/mol, XLogP of -0.01, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-6-methoxy-4-oxo-1-oxaspiro[2.5]octa-5,7-diene-8-carbaldehyde is sourced from PubChem (CID 101082408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).