3-methoxyspiro[3,4-dihydroisochromene-1,4'-cyclohexane]-1'-one

C15H18O3 — CID 138958425

IUPAC3-methoxyspiro[3,4-dihydroisochromene-1,4'-cyclohexane]-1'-one
SMILESCOC1Cc2ccccc2C2(CCC(=O)CC2)O1
InChIInChI=1S/C15H18O3/c1-17-14-10-11-4-2-3-5-13(11)15(18-14)8-6-12(16)7-9-15/h2-5,14H,6-10H2,1H3
InChIKeyLPTJZPCTKBRWEI-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.57
Rot. Bonds1

About 3-methoxyspiro[3,4-dihydroisochromene-1,4'-cyclohexane]-1'-one

3-methoxyspiro[3,4-dihydroisochromene-1,4'-cyclohexane]-1'-one (PubChem CID 138958425) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is 3-methoxyspiro[3,4-dihydroisochromene-1,4'-cyclohexane]-1'-one.

Molecular Properties

Compound Name3-methoxyspiro[3,4-dihydroisochromene-1,4'-cyclohexane]-1'-one
PubChem CID138958425
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Name3-methoxyspiro[3,4-dihydroisochromene-1,4'-cyclohexane]-1'-one
SMILESCOC1Cc2ccccc2C2(CCC(=O)CC2)O1
InChIInChI=1S/C15H18O3/c1-17-14-10-11-4-2-3-5-13(11)15(18-14)8-6-12(16)7-9-15/h2-5,14H,6-10H2,1H3
InChIKeyLPTJZPCTKBRWEI-UHFFFAOYSA-N
XLogP2.57
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(1S,3S)-3-methoxyspiro[3,4-dihydroisochromene-1,3'-piperidine]
CID 44515417
(1R,3R)-1'-butyl-3-methoxyspiro[3,4-dihydroisochromene-1,3'-pyrrolidine]
CID 90713797
(1R,3S)-1'-decyl-3-methoxyspiro[3,4-dihydroisochromene-1,3'-piperidine]
CID 24781895
(1S,3S)-1'-decyl-3-methoxyspiro[3,4-dihydroisochromene-1,3'-piperidine]
CID 44515736
(1R,3R)-3-methoxy-1'-octylspiro[3,4-dihydroisochromene-1,3'-piperidine]
CID 68949329
1'-benzyl-3-ethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]
CID 11782688
spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-one
CID 22357444
6'-ethylspiro[1,2-dihydroindene-3,2'-morpholine]
CID 65122572
spiro[1,2-dihydroindene-3,2'-oxetane]
CID 84618292
4-methoxy-4-phenylcyclohexan-1-one
CID 22492992
4-methoxy-4,5-dihydro-1H-2,3-benzodioxepin-1-ol
CID 10420198
5,10b-dimethyl-2,4,4a,6-tetrahydro-1H-phenanthridin-3-one
CID 19960946

Frequently Asked Questions

What is the IUPAC name of 3-methoxyspiro[3,4-dihydroisochromene-1,4'-cyclohexane]-1'-one?
The IUPAC name of 3-methoxyspiro[3,4-dihydroisochromene-1,4'-cyclohexane]-1'-one (CID 138958425) is 3-methoxyspiro[3,4-dihydroisochromene-1,4'-cyclohexane]-1'-one.
What is the SMILES notation for 3-methoxyspiro[3,4-dihydroisochromene-1,4'-cyclohexane]-1'-one?
The canonical SMILES for 3-methoxyspiro[3,4-dihydroisochromene-1,4'-cyclohexane]-1'-one is COC1Cc2ccccc2C2(CCC(=O)CC2)O1.
What is the InChIKey of 3-methoxyspiro[3,4-dihydroisochromene-1,4'-cyclohexane]-1'-one?
The InChIKey is LPTJZPCTKBRWEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O3/c1-17-14-10-11-4-2-3-5-13(11)15(18-14)8-6-12(16)7-9-15/h2-5,14H,6-10H2,1H3.
What are the key properties of 3-methoxyspiro[3,4-dihydroisochromene-1,4'-cyclohexane]-1'-one?
3-methoxyspiro[3,4-dihydroisochromene-1,4'-cyclohexane]-1'-one has a molecular weight of 246.31 g/mol, XLogP of 2.57, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxyspiro[3,4-dihydroisochromene-1,4'-cyclohexane]-1'-one is sourced from PubChem (CID 138958425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).