methyl 5-methoxy-2'-methylspiro[1,2-dihydroindene-3,3'-oxirane]-2'-carboxylate

C14H16O4 — CID 79368968

IUPACmethyl 5-methoxy-2'-methylspiro[1,2-dihydroindene-3,3'-oxirane]-2'-carboxylate
SMILESCOC(=O)C1(C)OC12CCc1ccc(OC)cc12
InChIInChI=1S/C14H16O4/c1-13(12(15)17-3)14(18-13)7-6-9-4-5-10(16-2)8-11(9)14/h4-5,8H,6-7H2,1-3H3
InChIKeyJJYHHAANIYOWFM-UHFFFAOYSA-N
MW248.28 g/mol
LogP1.80
Rot. Bonds2

About methyl 5-methoxy-2'-methylspiro[1,2-dihydroindene-3,3'-oxirane]-2'-carboxylate

methyl 5-methoxy-2'-methylspiro[1,2-dihydroindene-3,3'-oxirane]-2'-carboxylate (PubChem CID 79368968) has the molecular formula C14H16O4 and a molecular weight of 248.28 g/mol. Its IUPAC name is methyl 5-methoxy-2'-methylspiro[1,2-dihydroindene-3,3'-oxirane]-2'-carboxylate.

Molecular Properties

Compound Namemethyl 5-methoxy-2'-methylspiro[1,2-dihydroindene-3,3'-oxirane]-2'-carboxylate
PubChem CID79368968
Molecular FormulaC14H16O4
Molecular Weight248.28 g/mol
Exact Mass248.10
IUPAC Namemethyl 5-methoxy-2'-methylspiro[1,2-dihydroindene-3,3'-oxirane]-2'-carboxylate
SMILESCOC(=O)C1(C)OC12CCc1ccc(OC)cc12
InChIInChI=1S/C14H16O4/c1-13(12(15)17-3)14(18-13)7-6-9-4-5-10(16-2)8-11(9)14/h4-5,8H,6-7H2,1-3H3
InChIKeyJJYHHAANIYOWFM-UHFFFAOYSA-N
XLogP1.80
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

methyl 2'-chloro-5-methoxyspiro[1,2-dihydroindene-3,3'-oxirane]-2'-carboxylate
CID 103354958
methyl 1-amino-5-methoxy-2,3-dihydroindene-1-carboxylate
CID 83910529
methyl 7-methoxy-1-[2-(methylamino)ethyl]-3,4-dihydro-2H-naphthalene-1-carboxylate
CID 70953559
methyl 7-acetyl-4-methoxybicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylate
CID 134986725
[6-methoxy-1-(methylamino)-2,3-dihydroinden-1-yl]methanol
CID 79375001
1-hydroxy-7-methoxy-3,4-dihydro-2H-naphthalene-1-carboxylic acid
CID 70241546
(3S)-5-methoxyspiro[1,2-dihydroindene-3,2'-cyclobutane]-1'-one
CID 67359240
ethane;6-methoxy-4,4-dimethyl-2,3-dihydro-1H-naphthalene
CID 143044836
6-methoxy-7b-methyl-2,3-dihydro-1aH-naphtho[1,2-b]oxirene
CID 54098142
(5-methoxy-2',2'-dimethylspiro[1,2-dihydroindene-3,3'-cyclopropane]-1'-yl)methanol
CID 114229925
1-ethyl-6-methoxy-2,3-dihydroindene-1-carboxamide
CID 176955312
5-methoxy-6'-methyl-6'-propan-2-ylspiro[1,2-dihydroindene-3,2'-morpholine]
CID 114497585

Frequently Asked Questions

What is the IUPAC name of methyl 5-methoxy-2'-methylspiro[1,2-dihydroindene-3,3'-oxirane]-2'-carboxylate?
The IUPAC name of methyl 5-methoxy-2'-methylspiro[1,2-dihydroindene-3,3'-oxirane]-2'-carboxylate (CID 79368968) is methyl 5-methoxy-2'-methylspiro[1,2-dihydroindene-3,3'-oxirane]-2'-carboxylate.
What is the SMILES notation for methyl 5-methoxy-2'-methylspiro[1,2-dihydroindene-3,3'-oxirane]-2'-carboxylate?
The canonical SMILES for methyl 5-methoxy-2'-methylspiro[1,2-dihydroindene-3,3'-oxirane]-2'-carboxylate is COC(=O)C1(C)OC12CCc1ccc(OC)cc12.
What is the InChIKey of methyl 5-methoxy-2'-methylspiro[1,2-dihydroindene-3,3'-oxirane]-2'-carboxylate?
The InChIKey is JJYHHAANIYOWFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O4/c1-13(12(15)17-3)14(18-13)7-6-9-4-5-10(16-2)8-11(9)14/h4-5,8H,6-7H2,1-3H3.
What are the key properties of methyl 5-methoxy-2'-methylspiro[1,2-dihydroindene-3,3'-oxirane]-2'-carboxylate?
methyl 5-methoxy-2'-methylspiro[1,2-dihydroindene-3,3'-oxirane]-2'-carboxylate has a molecular weight of 248.28 g/mol, XLogP of 1.80, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methoxy-2'-methylspiro[1,2-dihydroindene-3,3'-oxirane]-2'-carboxylate is sourced from PubChem (CID 79368968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).