(1E)-1-hex-5-enylidene-5,6-dimethoxyspiro[2,3-dihydroindene-7,2'-oxirane]-4-one

C18H22O4 — CID 15004564

IUPAC(1E)-1-hex-5-enylidene-5,6-dimethoxyspiro[2,3-dihydroindene-7,2'-oxirane]-4-one
SMILESC=CCCC/C=C1\CCC2=C1C1(CO1)C(OC)=C(OC)C2=O
InChIInChI=1S/C18H22O4/c1-4-5-6-7-8-12-9-10-13-14(12)18(11-22-18)17(21-3)16(20-2)15(13)19/h4,8H,1,5-7,9-11H2,2-3H3/b12-8+
InChIKeyUAJWCNSQCBTCCN-XYOKQWHBSA-N
MW302.37 g/mol
LogP3.22
Rot. Bonds6

About (1E)-1-hex-5-enylidene-5,6-dimethoxyspiro[2,3-dihydroindene-7,2'-oxirane]-4-one

(1E)-1-hex-5-enylidene-5,6-dimethoxyspiro[2,3-dihydroindene-7,2'-oxirane]-4-one (PubChem CID 15004564) has the molecular formula C18H22O4 and a molecular weight of 302.37 g/mol. Its IUPAC name is (1E)-1-hex-5-enylidene-5,6-dimethoxyspiro[2,3-dihydroindene-7,2'-oxirane]-4-one.

Molecular Properties

Compound Name(1E)-1-hex-5-enylidene-5,6-dimethoxyspiro[2,3-dihydroindene-7,2'-oxirane]-4-one
PubChem CID15004564
Molecular FormulaC18H22O4
Molecular Weight302.37 g/mol
Exact Mass302.15
IUPAC Name(1E)-1-hex-5-enylidene-5,6-dimethoxyspiro[2,3-dihydroindene-7,2'-oxirane]-4-one
SMILESC=CCCC/C=C1\CCC2=C1C1(CO1)C(OC)=C(OC)C2=O
InChIInChI=1S/C18H22O4/c1-4-5-6-7-8-12-9-10-13-14(12)18(11-22-18)17(21-3)16(20-2)15(13)19/h4,8H,1,5-7,9-11H2,2-3H3/b12-8+
InChIKeyUAJWCNSQCBTCCN-XYOKQWHBSA-N
XLogP3.22
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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
(1E)-5,6-dimethoxy-1-pentylidenespiro[2,3-dihydroindene-7,2'-oxirane]-4-one
CID 15004560
6-(Cyclopenten-1-yl)-6-hydroxy-4-methoxy-5-methyl-2,3-di(propan-2-yloxy)cyclohexa-2,4-dien-1-one
CID 10592971
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

Frequently Asked Questions

What is the IUPAC name of (1E)-1-hex-5-enylidene-5,6-dimethoxyspiro[2,3-dihydroindene-7,2'-oxirane]-4-one?
The IUPAC name of (1E)-1-hex-5-enylidene-5,6-dimethoxyspiro[2,3-dihydroindene-7,2'-oxirane]-4-one (CID 15004564) is (1E)-1-hex-5-enylidene-5,6-dimethoxyspiro[2,3-dihydroindene-7,2'-oxirane]-4-one.
What is the SMILES notation for (1E)-1-hex-5-enylidene-5,6-dimethoxyspiro[2,3-dihydroindene-7,2'-oxirane]-4-one?
The canonical SMILES for (1E)-1-hex-5-enylidene-5,6-dimethoxyspiro[2,3-dihydroindene-7,2'-oxirane]-4-one is C=CCCC/C=C1\CCC2=C1C1(CO1)C(OC)=C(OC)C2=O.
What is the InChIKey of (1E)-1-hex-5-enylidene-5,6-dimethoxyspiro[2,3-dihydroindene-7,2'-oxirane]-4-one?
The InChIKey is UAJWCNSQCBTCCN-XYOKQWHBSA-N. The full InChI is InChI=1S/C18H22O4/c1-4-5-6-7-8-12-9-10-13-14(12)18(11-22-18)17(21-3)16(20-2)15(13)19/h4,8H,1,5-7,9-11H2,2-3H3/b12-8+.
What are the key properties of (1E)-1-hex-5-enylidene-5,6-dimethoxyspiro[2,3-dihydroindene-7,2'-oxirane]-4-one?
(1E)-1-hex-5-enylidene-5,6-dimethoxyspiro[2,3-dihydroindene-7,2'-oxirane]-4-one has a molecular weight of 302.37 g/mol, XLogP of 3.22, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1-hex-5-enylidene-5,6-dimethoxyspiro[2,3-dihydroindene-7,2'-oxirane]-4-one is sourced from PubChem (CID 15004564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).