(2,4-dimethoxyphenyl)methyl 2-oxobicyclo[3.1.0]hexane-6-carboxylate

C16H18O5 — CID 22450684

IUPAC(2,4-dimethoxyphenyl)methyl 2-oxobicyclo[3.1.0]hexane-6-carboxylate
SMILESCOc1ccc(COC(=O)C2C3CCC(=O)C32)c(OC)c1
InChIInChI=1S/C16H18O5/c1-19-10-4-3-9(13(7-10)20-2)8-21-16(18)15-11-5-6-12(17)14(11)15/h3-4,7,11,14-15H,5-6,8H2,1-2H3
InChIKeyPQNSHWNJHSBBNS-UHFFFAOYSA-N
MW290.31 g/mol
LogP1.97
Rot. Bonds5

About (2,4-dimethoxyphenyl)methyl 2-oxobicyclo[3.1.0]hexane-6-carboxylate

(2,4-dimethoxyphenyl)methyl 2-oxobicyclo[3.1.0]hexane-6-carboxylate (PubChem CID 22450684) has the molecular formula C16H18O5 and a molecular weight of 290.31 g/mol. Its IUPAC name is (2,4-dimethoxyphenyl)methyl 2-oxobicyclo[3.1.0]hexane-6-carboxylate.

Molecular Properties

Compound Name(2,4-dimethoxyphenyl)methyl 2-oxobicyclo[3.1.0]hexane-6-carboxylate
PubChem CID22450684
Molecular FormulaC16H18O5
Molecular Weight290.31 g/mol
Exact Mass290.12
IUPAC Name(2,4-dimethoxyphenyl)methyl 2-oxobicyclo[3.1.0]hexane-6-carboxylate
SMILESCOc1ccc(COC(=O)C2C3CCC(=O)C32)c(OC)c1
InChIInChI=1S/C16H18O5/c1-19-10-4-3-9(13(7-10)20-2)8-21-16(18)15-11-5-6-12(17)14(11)15/h3-4,7,11,14-15H,5-6,8H2,1-2H3
InChIKeyPQNSHWNJHSBBNS-UHFFFAOYSA-N
XLogP1.97
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.31
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (1R,5R,6S)-2-oxobicyclo[3.1.0]hexane-6-carboxylate
CID 130877712
2-[2-(2,4-dimethoxyphenyl)ethyl]cyclohexane-1,3-dione
CID 165345675
ethyl 1-[(2,4-dimethoxyphenyl)methyl]-4-oxopyrrolidine-3-carboxylate
CID 23053060
(2,4-dimethoxyphenyl)methyl 2-methylidene-4-oxohexanoate
CID 167370671
(2,4-dimethoxyphenyl)methyl (E)-4-iodo-3-methylbut-3-enoate
CID 24874415
(2,4-dimethoxyphenyl)methyl 1-(2-methoxy-2-oxoethyl)cyclopropane-1-carboxylate
CID 154965261
1-[(2-amino-4-methoxyphenyl)methoxy]-5-oxopyrrolidine-2-carboxylic acid
CID 174731388
N-cyclopentyl-2-(2,4-dimethoxyphenyl)acetamide
CID 17474203
N-[(2,4-dimethoxyphenyl)methyl]cyclopropanecarboxamide
CID 47161024
(1S,5R,6S)-1-[(2,4-dimethoxyphenyl)methyl]-2-oxobicyclo[3.1.0]hexane-6-carboxylic acid
CID 70178482
(3R)-1-[(2,4-dimethoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 97032922
1-[(2,4-dimethoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 83290643

Frequently Asked Questions

What is the IUPAC name of (2,4-dimethoxyphenyl)methyl 2-oxobicyclo[3.1.0]hexane-6-carboxylate?
The IUPAC name of (2,4-dimethoxyphenyl)methyl 2-oxobicyclo[3.1.0]hexane-6-carboxylate (CID 22450684) is (2,4-dimethoxyphenyl)methyl 2-oxobicyclo[3.1.0]hexane-6-carboxylate.
What is the SMILES notation for (2,4-dimethoxyphenyl)methyl 2-oxobicyclo[3.1.0]hexane-6-carboxylate?
The canonical SMILES for (2,4-dimethoxyphenyl)methyl 2-oxobicyclo[3.1.0]hexane-6-carboxylate is COc1ccc(COC(=O)C2C3CCC(=O)C32)c(OC)c1.
What is the InChIKey of (2,4-dimethoxyphenyl)methyl 2-oxobicyclo[3.1.0]hexane-6-carboxylate?
The InChIKey is PQNSHWNJHSBBNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O5/c1-19-10-4-3-9(13(7-10)20-2)8-21-16(18)15-11-5-6-12(17)14(11)15/h3-4,7,11,14-15H,5-6,8H2,1-2H3.
What are the key properties of (2,4-dimethoxyphenyl)methyl 2-oxobicyclo[3.1.0]hexane-6-carboxylate?
(2,4-dimethoxyphenyl)methyl 2-oxobicyclo[3.1.0]hexane-6-carboxylate has a molecular weight of 290.31 g/mol, XLogP of 1.97, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dimethoxyphenyl)methyl 2-oxobicyclo[3.1.0]hexane-6-carboxylate is sourced from PubChem (CID 22450684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).