(4-methoxyimino-5,7,8-trimethylspiro[3H-chromene-2,1'-cyclobutane]-6-yl) acetate

C18H23NO4 — CID 86605478

IUPAC(4-methoxyimino-5,7,8-trimethylspiro[3H-chromene-2,1'-cyclobutane]-6-yl) acetate
SMILESCON=C1CC2(CCC2)Oc2c(C)c(C)c(OC(C)=O)c(C)c21
InChIInChI=1S/C18H23NO4/c1-10-11(2)17-15(12(3)16(10)22-13(4)20)14(19-21-5)9-18(23-17)7-6-8-18/h6-9H2,1-5H3
InChIKeyZNRLEYRJVHONHU-UHFFFAOYSA-N
MW317.39 g/mol
LogP3.59
Rot. Bonds2

About (4-methoxyimino-5,7,8-trimethylspiro[3H-chromene-2,1'-cyclobutane]-6-yl) acetate

(4-methoxyimino-5,7,8-trimethylspiro[3H-chromene-2,1'-cyclobutane]-6-yl) acetate (PubChem CID 86605478) has the molecular formula C18H23NO4 and a molecular weight of 317.39 g/mol. Its IUPAC name is (4-methoxyimino-5,7,8-trimethylspiro[3H-chromene-2,1'-cyclobutane]-6-yl) acetate.

Molecular Properties

Compound Name(4-methoxyimino-5,7,8-trimethylspiro[3H-chromene-2,1'-cyclobutane]-6-yl) acetate
PubChem CID86605478
Molecular FormulaC18H23NO4
Molecular Weight317.39 g/mol
Exact Mass317.16
IUPAC Name(4-methoxyimino-5,7,8-trimethylspiro[3H-chromene-2,1'-cyclobutane]-6-yl) acetate
SMILESCON=C1CC2(CCC2)Oc2c(C)c(C)c(OC(C)=O)c(C)c21
InChIInChI=1S/C18H23NO4/c1-10-11(2)17-15(12(3)16(10)22-13(4)20)14(19-21-5)9-18(23-17)7-6-8-18/h6-9H2,1-5H3
InChIKeyZNRLEYRJVHONHU-UHFFFAOYSA-N
XLogP3.59
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-methoxyimino-5,7,8-trimethylspiro[3H-chromene-2,1'-cyclobutane]-6-yl) acetate?
The IUPAC name of (4-methoxyimino-5,7,8-trimethylspiro[3H-chromene-2,1'-cyclobutane]-6-yl) acetate (CID 86605478) is (4-methoxyimino-5,7,8-trimethylspiro[3H-chromene-2,1'-cyclobutane]-6-yl) acetate.
What is the SMILES notation for (4-methoxyimino-5,7,8-trimethylspiro[3H-chromene-2,1'-cyclobutane]-6-yl) acetate?
The canonical SMILES for (4-methoxyimino-5,7,8-trimethylspiro[3H-chromene-2,1'-cyclobutane]-6-yl) acetate is CON=C1CC2(CCC2)Oc2c(C)c(C)c(OC(C)=O)c(C)c21.
What is the InChIKey of (4-methoxyimino-5,7,8-trimethylspiro[3H-chromene-2,1'-cyclobutane]-6-yl) acetate?
The InChIKey is ZNRLEYRJVHONHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO4/c1-10-11(2)17-15(12(3)16(10)22-13(4)20)14(19-21-5)9-18(23-17)7-6-8-18/h6-9H2,1-5H3.
What are the key properties of (4-methoxyimino-5,7,8-trimethylspiro[3H-chromene-2,1'-cyclobutane]-6-yl) acetate?
(4-methoxyimino-5,7,8-trimethylspiro[3H-chromene-2,1'-cyclobutane]-6-yl) acetate has a molecular weight of 317.39 g/mol, XLogP of 3.59, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyimino-5,7,8-trimethylspiro[3H-chromene-2,1'-cyclobutane]-6-yl) acetate is sourced from PubChem (CID 86605478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).