5-methoxy-2'-methylidenespiro[4H-isochromene-3,1'-cyclohexane]-1-one

C16H18O3 — CID 102417201

IUPAC5-methoxy-2'-methylidenespiro[4H-isochromene-3,1'-cyclohexane]-1-one
SMILESC=C1CCCCC12Cc1c(OC)cccc1C(=O)O2
InChIInChI=1S/C16H18O3/c1-11-6-3-4-9-16(11)10-13-12(15(17)19-16)7-5-8-14(13)18-2/h5,7-8H,1,3-4,6,9-10H2,2H3
InChIKeyHCLIWFJPMQLGJG-UHFFFAOYSA-N
MW258.32 g/mol
LogP3.28
Rot. Bonds1

About 5-methoxy-2'-methylidenespiro[4H-isochromene-3,1'-cyclohexane]-1-one

5-methoxy-2'-methylidenespiro[4H-isochromene-3,1'-cyclohexane]-1-one (PubChem CID 102417201) has the molecular formula C16H18O3 and a molecular weight of 258.32 g/mol. Its IUPAC name is 5-methoxy-2'-methylidenespiro[4H-isochromene-3,1'-cyclohexane]-1-one.

Molecular Properties

Compound Name5-methoxy-2'-methylidenespiro[4H-isochromene-3,1'-cyclohexane]-1-one
PubChem CID102417201
Molecular FormulaC16H18O3
Molecular Weight258.32 g/mol
Exact Mass258.13
IUPAC Name5-methoxy-2'-methylidenespiro[4H-isochromene-3,1'-cyclohexane]-1-one
SMILESC=C1CCCCC12Cc1c(OC)cccc1C(=O)O2
InChIInChI=1S/C16H18O3/c1-11-6-3-4-9-16(11)10-13-12(15(17)19-16)7-5-8-14(13)18-2/h5,7-8H,1,3-4,6,9-10H2,2H3
InChIKeyHCLIWFJPMQLGJG-UHFFFAOYSA-N
XLogP3.28
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-methoxyspiro[2-benzofuran-3,1'-cyclohexane]-1-one
CID 143197620
8-methoxyspiro[4H-1,4-benzoxazine-2,1'-cyclopentane]-3-one
CID 115097570
8-methoxyspiro[2,3-dihydro-1H-naphthalene-4,2'-oxirane]
CID 13270870
8-methoxy-3,3-dimethyl-4-methylidene-1,2-dihydronaphthalene
CID 12784473
8-methoxyspiro[4H-1,4-benzoxazine-2,1'-cyclobutane]-3-one
CID 115097204
4,5'-dimethoxy-6-methylspiro[2-benzofuran-3,2'-3,4-dihydronaphthalene]-1,1'-dione
CID 102423316
(2R)-5-methoxy-2-methyl-3,4-dihydro-2H-naphthalen-1-one
CID 95431927
2-bromo-4-methoxy-2,3-dihydroinden-1-one
CID 82024143
2-bromo-5-methoxy-3,4-dihydro-2H-naphthalen-1-one
CID 18941101
5-methoxy-3,3-dimethyl-2,4-dihydro-1H-naphthalene
CID 177395557
3-(2-fluoro-3-methoxyphenyl)cyclohept-2-en-1-one
CID 107383000
(4aS,9aR)-4a,9a-dihydroxy-5-methoxy-1,2,3,4-tetrahydroanthracene-9,10-dione
CID 134962885

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2'-methylidenespiro[4H-isochromene-3,1'-cyclohexane]-1-one?
The IUPAC name of 5-methoxy-2'-methylidenespiro[4H-isochromene-3,1'-cyclohexane]-1-one (CID 102417201) is 5-methoxy-2'-methylidenespiro[4H-isochromene-3,1'-cyclohexane]-1-one.
What is the SMILES notation for 5-methoxy-2'-methylidenespiro[4H-isochromene-3,1'-cyclohexane]-1-one?
The canonical SMILES for 5-methoxy-2'-methylidenespiro[4H-isochromene-3,1'-cyclohexane]-1-one is C=C1CCCCC12Cc1c(OC)cccc1C(=O)O2.
What is the InChIKey of 5-methoxy-2'-methylidenespiro[4H-isochromene-3,1'-cyclohexane]-1-one?
The InChIKey is HCLIWFJPMQLGJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O3/c1-11-6-3-4-9-16(11)10-13-12(15(17)19-16)7-5-8-14(13)18-2/h5,7-8H,1,3-4,6,9-10H2,2H3.
What are the key properties of 5-methoxy-2'-methylidenespiro[4H-isochromene-3,1'-cyclohexane]-1-one?
5-methoxy-2'-methylidenespiro[4H-isochromene-3,1'-cyclohexane]-1-one has a molecular weight of 258.32 g/mol, XLogP of 3.28, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2'-methylidenespiro[4H-isochromene-3,1'-cyclohexane]-1-one is sourced from PubChem (CID 102417201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).