(7'aR)-4'-ethyl-7'a-methylspiro[1,3-dioxolane-2,5'-2,3,6,7-tetrahydroindene]-1'-one

C14H20O3 — CID 118179636

IUPAC(7'aR)-4'-ethyl-7'a-methylspiro[1,3-dioxolane-2,5'-2,3,6,7-tetrahydroindene]-1'-one
SMILESCCC1=C2CCC(=O)[C@]2(C)CCC12OCCO2
InChIInChI=1S/C14H20O3/c1-3-10-11-4-5-12(15)13(11,2)6-7-14(10)16-8-9-17-14/h3-9H2,1-2H3/t13-/m1/s1
InChIKeyOFHGOZMIYCDLLF-CYBMUJFWSA-N
MW236.31 g/mol
LogP2.60
Rot. Bonds1

About (7'aR)-4'-ethyl-7'a-methylspiro[1,3-dioxolane-2,5'-2,3,6,7-tetrahydroindene]-1'-one

(7'aR)-4'-ethyl-7'a-methylspiro[1,3-dioxolane-2,5'-2,3,6,7-tetrahydroindene]-1'-one (PubChem CID 118179636) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is (7'aR)-4'-ethyl-7'a-methylspiro[1,3-dioxolane-2,5'-2,3,6,7-tetrahydroindene]-1'-one.

Molecular Properties

Compound Name(7'aR)-4'-ethyl-7'a-methylspiro[1,3-dioxolane-2,5'-2,3,6,7-tetrahydroindene]-1'-one
PubChem CID118179636
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name(7'aR)-4'-ethyl-7'a-methylspiro[1,3-dioxolane-2,5'-2,3,6,7-tetrahydroindene]-1'-one
SMILESCCC1=C2CCC(=O)[C@]2(C)CCC12OCCO2
InChIInChI=1S/C14H20O3/c1-3-10-11-4-5-12(15)13(11,2)6-7-14(10)16-8-9-17-14/h3-9H2,1-2H3/t13-/m1/s1
InChIKeyOFHGOZMIYCDLLF-CYBMUJFWSA-N
XLogP2.60
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (7'aR)-4'-ethyl-7'a-methylspiro[1,3-dioxolane-2,5'-2,3,6,7-tetrahydroindene]-1'-one?
The IUPAC name of (7'aR)-4'-ethyl-7'a-methylspiro[1,3-dioxolane-2,5'-2,3,6,7-tetrahydroindene]-1'-one (CID 118179636) is (7'aR)-4'-ethyl-7'a-methylspiro[1,3-dioxolane-2,5'-2,3,6,7-tetrahydroindene]-1'-one.
What is the SMILES notation for (7'aR)-4'-ethyl-7'a-methylspiro[1,3-dioxolane-2,5'-2,3,6,7-tetrahydroindene]-1'-one?
The canonical SMILES for (7'aR)-4'-ethyl-7'a-methylspiro[1,3-dioxolane-2,5'-2,3,6,7-tetrahydroindene]-1'-one is CCC1=C2CCC(=O)[C@]2(C)CCC12OCCO2.
What is the InChIKey of (7'aR)-4'-ethyl-7'a-methylspiro[1,3-dioxolane-2,5'-2,3,6,7-tetrahydroindene]-1'-one?
The InChIKey is OFHGOZMIYCDLLF-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H20O3/c1-3-10-11-4-5-12(15)13(11,2)6-7-14(10)16-8-9-17-14/h3-9H2,1-2H3/t13-/m1/s1.
What are the key properties of (7'aR)-4'-ethyl-7'a-methylspiro[1,3-dioxolane-2,5'-2,3,6,7-tetrahydroindene]-1'-one?
(7'aR)-4'-ethyl-7'a-methylspiro[1,3-dioxolane-2,5'-2,3,6,7-tetrahydroindene]-1'-one has a molecular weight of 236.31 g/mol, XLogP of 2.60, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7'aR)-4'-ethyl-7'a-methylspiro[1,3-dioxolane-2,5'-2,3,6,7-tetrahydroindene]-1'-one is sourced from PubChem (CID 118179636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).