1,3'-dimethoxy-1-methylspiro[2H-indene-3,4'-cyclohexa-2,5-diene]-1'-one

C17H18O3 — CID 10612102

IUPAC1,3'-dimethoxy-1-methylspiro[2H-indene-3,4'-cyclohexa-2,5-diene]-1'-one
SMILESCOC1=CC(=O)C=CC12CC(C)(OC)c1ccccc12
InChIInChI=1S/C17H18O3/c1-16(20-3)11-17(14-7-5-4-6-13(14)16)9-8-12(18)10-15(17)19-2/h4-10H,11H2,1-3H3
InChIKeyIBTZKACBILRTGW-UHFFFAOYSA-N
MW270.33 g/mol
LogP2.86
Rot. Bonds2

About 1,3'-dimethoxy-1-methylspiro[2H-indene-3,4'-cyclohexa-2,5-diene]-1'-one

1,3'-dimethoxy-1-methylspiro[2H-indene-3,4'-cyclohexa-2,5-diene]-1'-one (PubChem CID 10612102) has the molecular formula C17H18O3 and a molecular weight of 270.33 g/mol. Its IUPAC name is 1,3'-dimethoxy-1-methylspiro[2H-indene-3,4'-cyclohexa-2,5-diene]-1'-one.

Molecular Properties

Compound Name1,3'-dimethoxy-1-methylspiro[2H-indene-3,4'-cyclohexa-2,5-diene]-1'-one
PubChem CID10612102
Molecular FormulaC17H18O3
Molecular Weight270.33 g/mol
Exact Mass270.13
IUPAC Name1,3'-dimethoxy-1-methylspiro[2H-indene-3,4'-cyclohexa-2,5-diene]-1'-one
SMILESCOC1=CC(=O)C=CC12CC(C)(OC)c1ccccc12
InChIInChI=1S/C17H18O3/c1-16(20-3)11-17(14-7-5-4-6-13(14)16)9-8-12(18)10-15(17)19-2/h4-10H,11H2,1-3H3
InChIKeyIBTZKACBILRTGW-UHFFFAOYSA-N
XLogP2.86
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,3'-dimethoxy-1-methylspiro[2H-indene-3,4'-cyclohexa-2,5-diene]-1'-one?
The IUPAC name of 1,3'-dimethoxy-1-methylspiro[2H-indene-3,4'-cyclohexa-2,5-diene]-1'-one (CID 10612102) is 1,3'-dimethoxy-1-methylspiro[2H-indene-3,4'-cyclohexa-2,5-diene]-1'-one.
What is the SMILES notation for 1,3'-dimethoxy-1-methylspiro[2H-indene-3,4'-cyclohexa-2,5-diene]-1'-one?
The canonical SMILES for 1,3'-dimethoxy-1-methylspiro[2H-indene-3,4'-cyclohexa-2,5-diene]-1'-one is COC1=CC(=O)C=CC12CC(C)(OC)c1ccccc12.
What is the InChIKey of 1,3'-dimethoxy-1-methylspiro[2H-indene-3,4'-cyclohexa-2,5-diene]-1'-one?
The InChIKey is IBTZKACBILRTGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O3/c1-16(20-3)11-17(14-7-5-4-6-13(14)16)9-8-12(18)10-15(17)19-2/h4-10H,11H2,1-3H3.
What are the key properties of 1,3'-dimethoxy-1-methylspiro[2H-indene-3,4'-cyclohexa-2,5-diene]-1'-one?
1,3'-dimethoxy-1-methylspiro[2H-indene-3,4'-cyclohexa-2,5-diene]-1'-one has a molecular weight of 270.33 g/mol, XLogP of 2.86, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3'-dimethoxy-1-methylspiro[2H-indene-3,4'-cyclohexa-2,5-diene]-1'-one is sourced from PubChem (CID 10612102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).