9-(4-ethynyl-2-methoxy-6-methylphenyl)-3-oxaspiro[5.5]undecane-8,10-dione

C20H22O4 — CID 118548801

IUPAC9-(4-ethynyl-2-methoxy-6-methylphenyl)-3-oxaspiro[5.5]undecane-8,10-dione
SMILESC#Cc1cc(C)c(C2C(=O)CC3(CCOCC3)CC2=O)c(OC)c1
InChIInChI=1S/C20H22O4/c1-4-14-9-13(2)18(17(10-14)23-3)19-15(21)11-20(12-16(19)22)5-7-24-8-6-20/h1,9-10,19H,5-8,11-12H2,2-3H3
InChIKeyAMLNYCPLKHGUGE-UHFFFAOYSA-N
MW326.39 g/mol
LogP2.80
Rot. Bonds2

About 9-(4-ethynyl-2-methoxy-6-methylphenyl)-3-oxaspiro[5.5]undecane-8,10-dione

9-(4-ethynyl-2-methoxy-6-methylphenyl)-3-oxaspiro[5.5]undecane-8,10-dione (PubChem CID 118548801) has the molecular formula C20H22O4 and a molecular weight of 326.39 g/mol. Its IUPAC name is 9-(4-ethynyl-2-methoxy-6-methylphenyl)-3-oxaspiro[5.5]undecane-8,10-dione.

Molecular Properties

Compound Name9-(4-ethynyl-2-methoxy-6-methylphenyl)-3-oxaspiro[5.5]undecane-8,10-dione
PubChem CID118548801
Molecular FormulaC20H22O4
Molecular Weight326.39 g/mol
Exact Mass326.15
IUPAC Name9-(4-ethynyl-2-methoxy-6-methylphenyl)-3-oxaspiro[5.5]undecane-8,10-dione
SMILESC#Cc1cc(C)c(C2C(=O)CC3(CCOCC3)CC2=O)c(OC)c1
InChIInChI=1S/C20H22O4/c1-4-14-9-13(2)18(17(10-14)23-3)19-15(21)11-20(12-16(19)22)5-7-24-8-6-20/h1,9-10,19H,5-8,11-12H2,2-3H3
InChIKeyAMLNYCPLKHGUGE-UHFFFAOYSA-N
XLogP2.80
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-(4-ethynyl-2-methoxy-6-methylphenyl)-3-oxaspiro[5.5]undecane-8,10-dione?
The IUPAC name of 9-(4-ethynyl-2-methoxy-6-methylphenyl)-3-oxaspiro[5.5]undecane-8,10-dione (CID 118548801) is 9-(4-ethynyl-2-methoxy-6-methylphenyl)-3-oxaspiro[5.5]undecane-8,10-dione.
What is the SMILES notation for 9-(4-ethynyl-2-methoxy-6-methylphenyl)-3-oxaspiro[5.5]undecane-8,10-dione?
The canonical SMILES for 9-(4-ethynyl-2-methoxy-6-methylphenyl)-3-oxaspiro[5.5]undecane-8,10-dione is C#Cc1cc(C)c(C2C(=O)CC3(CCOCC3)CC2=O)c(OC)c1.
What is the InChIKey of 9-(4-ethynyl-2-methoxy-6-methylphenyl)-3-oxaspiro[5.5]undecane-8,10-dione?
The InChIKey is AMLNYCPLKHGUGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O4/c1-4-14-9-13(2)18(17(10-14)23-3)19-15(21)11-20(12-16(19)22)5-7-24-8-6-20/h1,9-10,19H,5-8,11-12H2,2-3H3.
What are the key properties of 9-(4-ethynyl-2-methoxy-6-methylphenyl)-3-oxaspiro[5.5]undecane-8,10-dione?
9-(4-ethynyl-2-methoxy-6-methylphenyl)-3-oxaspiro[5.5]undecane-8,10-dione has a molecular weight of 326.39 g/mol, XLogP of 2.80, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-ethynyl-2-methoxy-6-methylphenyl)-3-oxaspiro[5.5]undecane-8,10-dione is sourced from PubChem (CID 118548801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).