6'-acetyl-7'a-methylspiro[1,3-dioxolane-2,1'-2,3,6,7-tetrahydroindene]-5'-one

C14H18O4 — CID 90885191

IUPAC6'-acetyl-7'a-methylspiro[1,3-dioxolane-2,1'-2,3,6,7-tetrahydroindene]-5'-one
SMILESCC(=O)C1CC2(C)C(=CC1=O)CCC21OCCO1
InChIInChI=1S/C14H18O4/c1-9(15)11-8-13(2)10(7-12(11)16)3-4-14(13)17-5-6-18-14/h7,11H,3-6,8H2,1-2H3
InChIKeyAJZSJSZAWXNSOR-UHFFFAOYSA-N
MW250.29 g/mol
LogP1.63
Rot. Bonds1

About 6'-acetyl-7'a-methylspiro[1,3-dioxolane-2,1'-2,3,6,7-tetrahydroindene]-5'-one

6'-acetyl-7'a-methylspiro[1,3-dioxolane-2,1'-2,3,6,7-tetrahydroindene]-5'-one (PubChem CID 90885191) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is 6'-acetyl-7'a-methylspiro[1,3-dioxolane-2,1'-2,3,6,7-tetrahydroindene]-5'-one.

Molecular Properties

Compound Name6'-acetyl-7'a-methylspiro[1,3-dioxolane-2,1'-2,3,6,7-tetrahydroindene]-5'-one
PubChem CID90885191
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name6'-acetyl-7'a-methylspiro[1,3-dioxolane-2,1'-2,3,6,7-tetrahydroindene]-5'-one
SMILESCC(=O)C1CC2(C)C(=CC1=O)CCC21OCCO1
InChIInChI=1S/C14H18O4/c1-9(15)11-8-13(2)10(7-12(11)16)3-4-14(13)17-5-6-18-14/h7,11H,3-6,8H2,1-2H3
InChIKeyAJZSJSZAWXNSOR-UHFFFAOYSA-N
XLogP1.63
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6'-acetyl-7'a-methylspiro[1,3-dioxolane-2,1'-2,3,6,7-tetrahydroindene]-5'-one?
The IUPAC name of 6'-acetyl-7'a-methylspiro[1,3-dioxolane-2,1'-2,3,6,7-tetrahydroindene]-5'-one (CID 90885191) is 6'-acetyl-7'a-methylspiro[1,3-dioxolane-2,1'-2,3,6,7-tetrahydroindene]-5'-one.
What is the SMILES notation for 6'-acetyl-7'a-methylspiro[1,3-dioxolane-2,1'-2,3,6,7-tetrahydroindene]-5'-one?
The canonical SMILES for 6'-acetyl-7'a-methylspiro[1,3-dioxolane-2,1'-2,3,6,7-tetrahydroindene]-5'-one is CC(=O)C1CC2(C)C(=CC1=O)CCC21OCCO1.
What is the InChIKey of 6'-acetyl-7'a-methylspiro[1,3-dioxolane-2,1'-2,3,6,7-tetrahydroindene]-5'-one?
The InChIKey is AJZSJSZAWXNSOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4/c1-9(15)11-8-13(2)10(7-12(11)16)3-4-14(13)17-5-6-18-14/h7,11H,3-6,8H2,1-2H3.
What are the key properties of 6'-acetyl-7'a-methylspiro[1,3-dioxolane-2,1'-2,3,6,7-tetrahydroindene]-5'-one?
6'-acetyl-7'a-methylspiro[1,3-dioxolane-2,1'-2,3,6,7-tetrahydroindene]-5'-one has a molecular weight of 250.29 g/mol, XLogP of 1.63, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6'-acetyl-7'a-methylspiro[1,3-dioxolane-2,1'-2,3,6,7-tetrahydroindene]-5'-one is sourced from PubChem (CID 90885191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).