1,5-dimethoxyspiro[1,2-dihydroindene-3,4'-cyclohexa-2,5-diene]-1'-one

C16H16O3 — CID 10658728

IUPAC1,5-dimethoxyspiro[1,2-dihydroindene-3,4'-cyclohexa-2,5-diene]-1'-one
SMILESCOc1ccc2c(c1)C1(C=CC(=O)C=C1)CC2OC
InChIInChI=1S/C16H16O3/c1-18-12-3-4-13-14(9-12)16(10-15(13)19-2)7-5-11(17)6-8-16/h3-9,15H,10H2,1-2H3
InChIKeyJTOXHQNQYRLBEO-UHFFFAOYSA-N
MW256.30 g/mol
LogP2.72
Rot. Bonds2

About 1,5-dimethoxyspiro[1,2-dihydroindene-3,4'-cyclohexa-2,5-diene]-1'-one

1,5-dimethoxyspiro[1,2-dihydroindene-3,4'-cyclohexa-2,5-diene]-1'-one (PubChem CID 10658728) has the molecular formula C16H16O3 and a molecular weight of 256.30 g/mol. Its IUPAC name is 1,5-dimethoxyspiro[1,2-dihydroindene-3,4'-cyclohexa-2,5-diene]-1'-one.

Molecular Properties

Compound Name1,5-dimethoxyspiro[1,2-dihydroindene-3,4'-cyclohexa-2,5-diene]-1'-one
PubChem CID10658728
Molecular FormulaC16H16O3
Molecular Weight256.30 g/mol
Exact Mass256.11
IUPAC Name1,5-dimethoxyspiro[1,2-dihydroindene-3,4'-cyclohexa-2,5-diene]-1'-one
SMILESCOc1ccc2c(c1)C1(C=CC(=O)C=C1)CC2OC
InChIInChI=1S/C16H16O3/c1-18-12-3-4-13-14(9-12)16(10-15(13)19-2)7-5-11(17)6-8-16/h3-9,15H,10H2,1-2H3
InChIKeyJTOXHQNQYRLBEO-UHFFFAOYSA-N
XLogP2.72
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,5-dimethoxyspiro[1,2-dihydroindene-3,4'-cyclohexa-2,5-diene]-1'-one?
The IUPAC name of 1,5-dimethoxyspiro[1,2-dihydroindene-3,4'-cyclohexa-2,5-diene]-1'-one (CID 10658728) is 1,5-dimethoxyspiro[1,2-dihydroindene-3,4'-cyclohexa-2,5-diene]-1'-one.
What is the SMILES notation for 1,5-dimethoxyspiro[1,2-dihydroindene-3,4'-cyclohexa-2,5-diene]-1'-one?
The canonical SMILES for 1,5-dimethoxyspiro[1,2-dihydroindene-3,4'-cyclohexa-2,5-diene]-1'-one is COc1ccc2c(c1)C1(C=CC(=O)C=C1)CC2OC.
What is the InChIKey of 1,5-dimethoxyspiro[1,2-dihydroindene-3,4'-cyclohexa-2,5-diene]-1'-one?
The InChIKey is JTOXHQNQYRLBEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O3/c1-18-12-3-4-13-14(9-12)16(10-15(13)19-2)7-5-11(17)6-8-16/h3-9,15H,10H2,1-2H3.
What are the key properties of 1,5-dimethoxyspiro[1,2-dihydroindene-3,4'-cyclohexa-2,5-diene]-1'-one?
1,5-dimethoxyspiro[1,2-dihydroindene-3,4'-cyclohexa-2,5-diene]-1'-one has a molecular weight of 256.30 g/mol, XLogP of 2.72, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dimethoxyspiro[1,2-dihydroindene-3,4'-cyclohexa-2,5-diene]-1'-one is sourced from PubChem (CID 10658728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).