(1E)-5,6-dimethoxy-1-pentylidenespiro[2,3-dihydroindene-7,2'-oxirane]-4-one

C17H22O4 — CID 15004560

IUPAC(1E)-5,6-dimethoxy-1-pentylidenespiro[2,3-dihydroindene-7,2'-oxirane]-4-one
SMILESCCCC/C=C1\CCC2=C1C1(CO1)C(OC)=C(OC)C2=O
InChIInChI=1S/C17H22O4/c1-4-5-6-7-11-8-9-12-13(11)17(10-21-17)16(20-3)15(19-2)14(12)18/h7H,4-6,8-10H2,1-3H3/b11-7+
InChIKeyRNSUSESNOPOPJM-YRNVUSSQSA-N
MW290.36 g/mol
LogP3.05
Rot. Bonds5

About (1E)-5,6-dimethoxy-1-pentylidenespiro[2,3-dihydroindene-7,2'-oxirane]-4-one

(1E)-5,6-dimethoxy-1-pentylidenespiro[2,3-dihydroindene-7,2'-oxirane]-4-one (PubChem CID 15004560) has the molecular formula C17H22O4 and a molecular weight of 290.36 g/mol. Its IUPAC name is (1E)-5,6-dimethoxy-1-pentylidenespiro[2,3-dihydroindene-7,2'-oxirane]-4-one.

Molecular Properties

Compound Name(1E)-5,6-dimethoxy-1-pentylidenespiro[2,3-dihydroindene-7,2'-oxirane]-4-one
PubChem CID15004560
Molecular FormulaC17H22O4
Molecular Weight290.36 g/mol
Exact Mass290.15
IUPAC Name(1E)-5,6-dimethoxy-1-pentylidenespiro[2,3-dihydroindene-7,2'-oxirane]-4-one
SMILESCCCC/C=C1\CCC2=C1C1(CO1)C(OC)=C(OC)C2=O
InChIInChI=1S/C17H22O4/c1-4-5-6-7-11-8-9-12-13(11)17(10-21-17)16(20-3)15(19-2)14(12)18/h7H,4-6,8-10H2,1-3H3/b11-7+
InChIKeyRNSUSESNOPOPJM-YRNVUSSQSA-N
XLogP3.05
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5,6-Dimethoxy-1-methylidenespiro[2,3-dihydroindene-7,2'-oxirane]-4-one
CID 15004559
6-(Cyclopenten-1-yl)-6-hydroxy-4-methoxy-5-methyl-2,3-di(propan-2-yloxy)cyclohexa-2,4-dien-1-one
CID 10592971
(1E)-1-hex-5-enylidene-5,6-dimethoxyspiro[2,3-dihydroindene-7,2'-oxirane]-4-one
CID 15004564
10,13-Dimethoxybicyclo[8.3.1]tetradeca-1(14),12-dien-11-one
CID 15031562
11,14-Dimethoxybicyclo[9.3.1]pentadeca-1(15),13-dien-12-one
CID 15031563
12,15-Dimethoxybicyclo[10.3.1]hexadeca-1(16),14-dien-13-one
CID 15031564
6-methylspiro[2,3-dihydro-1H-indene-4,2'-oxirane]-5-one
CID 24752658

Frequently Asked Questions

What is the IUPAC name of (1E)-5,6-dimethoxy-1-pentylidenespiro[2,3-dihydroindene-7,2'-oxirane]-4-one?
The IUPAC name of (1E)-5,6-dimethoxy-1-pentylidenespiro[2,3-dihydroindene-7,2'-oxirane]-4-one (CID 15004560) is (1E)-5,6-dimethoxy-1-pentylidenespiro[2,3-dihydroindene-7,2'-oxirane]-4-one.
What is the SMILES notation for (1E)-5,6-dimethoxy-1-pentylidenespiro[2,3-dihydroindene-7,2'-oxirane]-4-one?
The canonical SMILES for (1E)-5,6-dimethoxy-1-pentylidenespiro[2,3-dihydroindene-7,2'-oxirane]-4-one is CCCC/C=C1\CCC2=C1C1(CO1)C(OC)=C(OC)C2=O.
What is the InChIKey of (1E)-5,6-dimethoxy-1-pentylidenespiro[2,3-dihydroindene-7,2'-oxirane]-4-one?
The InChIKey is RNSUSESNOPOPJM-YRNVUSSQSA-N. The full InChI is InChI=1S/C17H22O4/c1-4-5-6-7-11-8-9-12-13(11)17(10-21-17)16(20-3)15(19-2)14(12)18/h7H,4-6,8-10H2,1-3H3/b11-7+.
What are the key properties of (1E)-5,6-dimethoxy-1-pentylidenespiro[2,3-dihydroindene-7,2'-oxirane]-4-one?
(1E)-5,6-dimethoxy-1-pentylidenespiro[2,3-dihydroindene-7,2'-oxirane]-4-one has a molecular weight of 290.36 g/mol, XLogP of 3.05, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-5,6-dimethoxy-1-pentylidenespiro[2,3-dihydroindene-7,2'-oxirane]-4-one is sourced from PubChem (CID 15004560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).