5-(hydroxymethyl)-7-methyl-1-oxaspiro[2.5]octa-5,7-dien-4-one

C9H10O3 — CID 87414973

IUPAC5-(hydroxymethyl)-7-methyl-1-oxaspiro[2.5]octa-5,7-dien-4-one
SMILESCC1=CC2(CO2)C(=O)C(CO)=C1
InChIInChI=1S/C9H10O3/c1-6-2-7(4-10)8(11)9(3-6)5-12-9/h2-3,10H,4-5H2,1H3
InChIKeyVWMQVANJMQTXRX-UHFFFAOYSA-N
MW166.18 g/mol
LogP0.20
Rot. Bonds1

About 5-(hydroxymethyl)-7-methyl-1-oxaspiro[2.5]octa-5,7-dien-4-one

5-(hydroxymethyl)-7-methyl-1-oxaspiro[2.5]octa-5,7-dien-4-one (PubChem CID 87414973) has the molecular formula C9H10O3 and a molecular weight of 166.18 g/mol. Its IUPAC name is 5-(hydroxymethyl)-7-methyl-1-oxaspiro[2.5]octa-5,7-dien-4-one.

Molecular Properties

Compound Name5-(hydroxymethyl)-7-methyl-1-oxaspiro[2.5]octa-5,7-dien-4-one
PubChem CID87414973
Molecular FormulaC9H10O3
Molecular Weight166.18 g/mol
Exact Mass166.06
IUPAC Name5-(hydroxymethyl)-7-methyl-1-oxaspiro[2.5]octa-5,7-dien-4-one
SMILESCC1=CC2(CO2)C(=O)C(CO)=C1
InChIInChI=1S/C9H10O3/c1-6-2-7(4-10)8(11)9(3-6)5-12-9/h2-3,10H,4-5H2,1H3
InChIKeyVWMQVANJMQTXRX-UHFFFAOYSA-N
XLogP0.20
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.18
LogP ≤ 50.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(hydroxymethyl)-7-methyl-1-oxaspiro[2.5]octa-5,7-dien-4-one?
The IUPAC name of 5-(hydroxymethyl)-7-methyl-1-oxaspiro[2.5]octa-5,7-dien-4-one (CID 87414973) is 5-(hydroxymethyl)-7-methyl-1-oxaspiro[2.5]octa-5,7-dien-4-one.
What is the SMILES notation for 5-(hydroxymethyl)-7-methyl-1-oxaspiro[2.5]octa-5,7-dien-4-one?
The canonical SMILES for 5-(hydroxymethyl)-7-methyl-1-oxaspiro[2.5]octa-5,7-dien-4-one is CC1=CC2(CO2)C(=O)C(CO)=C1.
What is the InChIKey of 5-(hydroxymethyl)-7-methyl-1-oxaspiro[2.5]octa-5,7-dien-4-one?
The InChIKey is VWMQVANJMQTXRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O3/c1-6-2-7(4-10)8(11)9(3-6)5-12-9/h2-3,10H,4-5H2,1H3.
What are the key properties of 5-(hydroxymethyl)-7-methyl-1-oxaspiro[2.5]octa-5,7-dien-4-one?
5-(hydroxymethyl)-7-methyl-1-oxaspiro[2.5]octa-5,7-dien-4-one has a molecular weight of 166.18 g/mol, XLogP of 0.20, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(hydroxymethyl)-7-methyl-1-oxaspiro[2.5]octa-5,7-dien-4-one is sourced from PubChem (CID 87414973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).