3-[(3-methoxyphenyl)methoxycarbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

C16H18O6 — CID 21127827

IUPAC3-[(3-methoxyphenyl)methoxycarbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCOc1cccc(COC(=O)C2C3CCC(O3)C2C(=O)O)c1
InChIInChI=1S/C16H18O6/c1-20-10-4-2-3-9(7-10)8-21-16(19)14-12-6-5-11(22-12)13(14)15(17)18/h2-4,7,11-14H,5-6,8H2,1H3,(H,17,18)
InChIKeyUPTJRRMYLYUBMV-UHFFFAOYSA-N
MW306.31 g/mol
LogP1.62
Rot. Bonds5

About 3-[(3-methoxyphenyl)methoxycarbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

3-[(3-methoxyphenyl)methoxycarbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 21127827) has the molecular formula C16H18O6 and a molecular weight of 306.31 g/mol. Its IUPAC name is 3-[(3-methoxyphenyl)methoxycarbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name3-[(3-methoxyphenyl)methoxycarbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID21127827
Molecular FormulaC16H18O6
Molecular Weight306.31 g/mol
Exact Mass306.11
IUPAC Name3-[(3-methoxyphenyl)methoxycarbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCOc1cccc(COC(=O)C2C3CCC(O3)C2C(=O)O)c1
InChIInChI=1S/C16H18O6/c1-20-10-4-2-3-9(7-10)8-21-16(19)14-12-6-5-11(22-12)13(14)15(17)18/h2-4,7,11-14H,5-6,8H2,1H3,(H,17,18)
InChIKeyUPTJRRMYLYUBMV-UHFFFAOYSA-N
XLogP1.62
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.31
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3-methoxyphenyl)methyl 4-(aminomethyl)cyclohexane-1-carboxylate
CID 79525224
(3-methoxyphenyl)methyl 2,2-dichlorocyclopropane-1-carboxylate
CID 78790601
(3-methoxyphenyl)methyl (2R)-piperidine-2-carboxylate
CID 79034994
(3-methoxyphenyl)methyl (3S,4S)-4-methylpyrrolidine-3-carboxylate
CID 98541212
(3-methoxyphenyl)methyl 2-hydroxyprop-2-enoate
CID 174537082
(1R,2S,3R,4R)-3-[(4-methoxyphenyl)methylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 124578062
(3-methoxyphenyl)methyl 2-sulfanylacetate
CID 107018257
2-(3-methoxyphenyl)ethyl cyclobutanecarboxylate
CID 175477899
(3-methoxyphenyl)methyl 1-butanoylpyrrolidine-2-carboxylate
CID 60529591
(2S)-3-cyclohexyl-2-[(3-methoxyphenyl)methoxycarbonylamino]propanoic acid
CID 23383098
methyl 3-(phenylmethoxycarbonylamino)-7-oxabicyclo[2.2.1]heptane-2-carboxylate
CID 14330860
(3-methoxyphenyl)methyl (Z)-2-methylbut-2-enoate
CID 91698333

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methoxyphenyl)methoxycarbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 3-[(3-methoxyphenyl)methoxycarbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (CID 21127827) is 3-[(3-methoxyphenyl)methoxycarbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 3-[(3-methoxyphenyl)methoxycarbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 3-[(3-methoxyphenyl)methoxycarbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is COc1cccc(COC(=O)C2C3CCC(O3)C2C(=O)O)c1.
What is the InChIKey of 3-[(3-methoxyphenyl)methoxycarbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is UPTJRRMYLYUBMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O6/c1-20-10-4-2-3-9(7-10)8-21-16(19)14-12-6-5-11(22-12)13(14)15(17)18/h2-4,7,11-14H,5-6,8H2,1H3,(H,17,18).
What are the key properties of 3-[(3-methoxyphenyl)methoxycarbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
3-[(3-methoxyphenyl)methoxycarbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 306.31 g/mol, XLogP of 1.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methoxyphenyl)methoxycarbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 21127827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).