methyl 6-(2-methoxy-5-methylphenyl)-5-oxaspiro[2.4]heptane-6-carboxylate

C16H20O4 — CID 164571562

IUPACmethyl 6-(2-methoxy-5-methylphenyl)-5-oxaspiro[2.4]heptane-6-carboxylate
SMILESCOC(=O)C1(c2cc(C)ccc2OC)CC2(CC2)CO1
InChIInChI=1S/C16H20O4/c1-11-4-5-13(18-2)12(8-11)16(14(17)19-3)9-15(6-7-15)10-20-16/h4-5,8H,6-7,9-10H2,1-3H3
InChIKeyNQBVMAJIUSKVDN-UHFFFAOYSA-N
MW276.33 g/mol
LogP2.57
Rot. Bonds3

About methyl 6-(2-methoxy-5-methylphenyl)-5-oxaspiro[2.4]heptane-6-carboxylate

methyl 6-(2-methoxy-5-methylphenyl)-5-oxaspiro[2.4]heptane-6-carboxylate (PubChem CID 164571562) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is methyl 6-(2-methoxy-5-methylphenyl)-5-oxaspiro[2.4]heptane-6-carboxylate.

Molecular Properties

Compound Namemethyl 6-(2-methoxy-5-methylphenyl)-5-oxaspiro[2.4]heptane-6-carboxylate
PubChem CID164571562
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Namemethyl 6-(2-methoxy-5-methylphenyl)-5-oxaspiro[2.4]heptane-6-carboxylate
SMILESCOC(=O)C1(c2cc(C)ccc2OC)CC2(CC2)CO1
InChIInChI=1S/C16H20O4/c1-11-4-5-13(18-2)12(8-11)16(14(17)19-3)9-15(6-7-15)10-20-16/h4-5,8H,6-7,9-10H2,1-3H3
InChIKeyNQBVMAJIUSKVDN-UHFFFAOYSA-N
XLogP2.57
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-hydroxy-2-(2-methoxy-5-methylphenyl)-4-(2-methoxyphenyl)oxolane-2-carboxylate
CID 175762346
methyl (1S)-1-(2-methoxy-5-methylphenyl)-2,2-dimethylcyclopentane-1-carboxylate
CID 101227147
methyl 2-(3,4-dimethoxyphenyl)oxirane-2-carboxylate
CID 86045599
2-(2-methoxy-5-methylphenyl)spiro[3.4]octane-2-carboxylic acid
CID 65003014
1-(2-methoxy-5-methylphenyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 83487485
methyl 1-(2-methoxy-5-methylphenyl)-2-(4-methylphenyl)cyclopropane-1-carboxylate
CID 172843058
[4-methyl-2-(2-methyloxiran-2-yl)phenyl] acetate
CID 12543275
1-[1-(2-methoxy-5-methylphenyl)cyclopropyl]ethanol
CID 83687634
trans-methyl (1S,2R)-1-(2-methoxy-5-methylphenyl)-2-phenylcyclopropane-1-carboxylate
CID 162419234
2-(2-methoxy-5-methylphenyl)-2-methylpyrrolidine
CID 66467357
2-[1-(2-methoxy-5-methylphenyl)cyclohexyl]acetic acid
CID 82090822
1-(2-methoxy-5-methylphenyl)-4-methylpiperidine-4-carboxylic acid
CID 117011695

Frequently Asked Questions

What is the IUPAC name of methyl 6-(2-methoxy-5-methylphenyl)-5-oxaspiro[2.4]heptane-6-carboxylate?
The IUPAC name of methyl 6-(2-methoxy-5-methylphenyl)-5-oxaspiro[2.4]heptane-6-carboxylate (CID 164571562) is methyl 6-(2-methoxy-5-methylphenyl)-5-oxaspiro[2.4]heptane-6-carboxylate.
What is the SMILES notation for methyl 6-(2-methoxy-5-methylphenyl)-5-oxaspiro[2.4]heptane-6-carboxylate?
The canonical SMILES for methyl 6-(2-methoxy-5-methylphenyl)-5-oxaspiro[2.4]heptane-6-carboxylate is COC(=O)C1(c2cc(C)ccc2OC)CC2(CC2)CO1.
What is the InChIKey of methyl 6-(2-methoxy-5-methylphenyl)-5-oxaspiro[2.4]heptane-6-carboxylate?
The InChIKey is NQBVMAJIUSKVDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O4/c1-11-4-5-13(18-2)12(8-11)16(14(17)19-3)9-15(6-7-15)10-20-16/h4-5,8H,6-7,9-10H2,1-3H3.
What are the key properties of methyl 6-(2-methoxy-5-methylphenyl)-5-oxaspiro[2.4]heptane-6-carboxylate?
methyl 6-(2-methoxy-5-methylphenyl)-5-oxaspiro[2.4]heptane-6-carboxylate has a molecular weight of 276.33 g/mol, XLogP of 2.57, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(2-methoxy-5-methylphenyl)-5-oxaspiro[2.4]heptane-6-carboxylate is sourced from PubChem (CID 164571562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).