methyl (1S,2R,4R)-7-oxabicyclo[2.2.1]heptane-2-carboxylate

C8H12O3 — CID 12660054

IUPACmethyl (1S,2R,4R)-7-oxabicyclo[2.2.1]heptane-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H]2CC[C@@H]1O2
InChIInChI=1S/C8H12O3/c1-10-8(9)6-4-5-2-3-7(6)11-5/h5-7H,2-4H2,1H3/t5-,6-,7+/m1/s1
InChIKeyUYMKMUZNHJKUQB-QYNIQEEDSA-N
MW156.18 g/mol
LogP0.73
Rot. Bonds1

About methyl (1S,2R,4R)-7-oxabicyclo[2.2.1]heptane-2-carboxylate

methyl (1S,2R,4R)-7-oxabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 12660054) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is methyl (1S,2R,4R)-7-oxabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2R,4R)-7-oxabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID12660054
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Namemethyl (1S,2R,4R)-7-oxabicyclo[2.2.1]heptane-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H]2CC[C@@H]1O2
InChIInChI=1S/C8H12O3/c1-10-8(9)6-4-5-2-3-7(6)11-5/h5-7H,2-4H2,1H3/t5-,6-,7+/m1/s1
InChIKeyUYMKMUZNHJKUQB-QYNIQEEDSA-N
XLogP0.73
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 50.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Endothall
CID 168842
Endothal disodium salt
CID 44318676
Endothal dipotassium salt
CID 76970240
3,6-endo-Oxohexahydrophthalic acid
CID 3225
7-Oxabicyclo(2.2.1)heptane-2,3-dicarboxylic acid, (endo,exo)-
CID 166776
7-Oxa-bicyclo[2.2.1]heptane-2,3-dicarboxylic acid monomethyl ester
CID 44271386
(1R,4S)-7-Oxa-bicyclo[2.2.1]heptane-2,3-dicarboxylic acid monopropyl ester
CID 44291989
(1R,4S)-7-Oxa-bicyclo[2.2.1]heptane-2,3-dicarboxylic acid monomethyl ester
CID 44292106
rac-(1R,2S,4S)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 170021
7-Oxabicyclo(2.2.1)heptane-2-carboxylic acid, exo-
CID 170022
Endothal monohydrate
CID 23615703
Disodium endothal
CID 8519

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2R,4R)-7-oxabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of methyl (1S,2R,4R)-7-oxabicyclo[2.2.1]heptane-2-carboxylate (CID 12660054) is methyl (1S,2R,4R)-7-oxabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for methyl (1S,2R,4R)-7-oxabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for methyl (1S,2R,4R)-7-oxabicyclo[2.2.1]heptane-2-carboxylate is COC(=O)[C@@H]1C[C@H]2CC[C@@H]1O2.
What is the InChIKey of methyl (1S,2R,4R)-7-oxabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is UYMKMUZNHJKUQB-QYNIQEEDSA-N. The full InChI is InChI=1S/C8H12O3/c1-10-8(9)6-4-5-2-3-7(6)11-5/h5-7H,2-4H2,1H3/t5-,6-,7+/m1/s1.
What are the key properties of methyl (1S,2R,4R)-7-oxabicyclo[2.2.1]heptane-2-carboxylate?
methyl (1S,2R,4R)-7-oxabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 156.18 g/mol, XLogP of 0.73, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2R,4R)-7-oxabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 12660054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).