dimethyl (1R,2S,3R,4S,5R)-5-[(E)-2-phenylethenyl]-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate

C18H20O5 — CID 11726828

IUPACdimethyl (1R,2S,3R,4S,5R)-5-[(E)-2-phenylethenyl]-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate
SMILESCOC(=O)[C@H]1[C@H]2O[C@H](C[C@@H]2/C=C/c2ccccc2)[C@H]1C(=O)OC
InChIInChI=1S/C18H20O5/c1-21-17(19)14-13-10-12(9-8-11-6-4-3-5-7-11)16(23-13)15(14)18(20)22-2/h3-9,12-16H,10H2,1-2H3/b9-8+/t12-,13+,14+,15+,16-/m0/s1
InChIKeyHUHLUZQJIGFLNT-HYKQZDGQSA-N
MW316.35 g/mol
LogP2.07
Rot. Bonds4

About dimethyl (1R,2S,3R,4S,5R)-5-[(E)-2-phenylethenyl]-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate

dimethyl (1R,2S,3R,4S,5R)-5-[(E)-2-phenylethenyl]-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate (PubChem CID 11726828) has the molecular formula C18H20O5 and a molecular weight of 316.35 g/mol. Its IUPAC name is dimethyl (1R,2S,3R,4S,5R)-5-[(E)-2-phenylethenyl]-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1R,2S,3R,4S,5R)-5-[(E)-2-phenylethenyl]-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate
PubChem CID11726828
Molecular FormulaC18H20O5
Molecular Weight316.35 g/mol
Exact Mass316.13
IUPAC Namedimethyl (1R,2S,3R,4S,5R)-5-[(E)-2-phenylethenyl]-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate
SMILESCOC(=O)[C@H]1[C@H]2O[C@H](C[C@@H]2/C=C/c2ccccc2)[C@H]1C(=O)OC
InChIInChI=1S/C18H20O5/c1-21-17(19)14-13-10-12(9-8-11-6-4-3-5-7-11)16(23-13)15(14)18(20)22-2/h3-9,12-16H,10H2,1-2H3/b9-8+/t12-,13+,14+,15+,16-/m0/s1
InChIKeyHUHLUZQJIGFLNT-HYKQZDGQSA-N
XLogP2.07
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze dimethyl (1R,2S,3R,4S,5R)-5-[(E)-2-phenylethenyl]-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2,2-dimethyl-3-[(E)-2-phenylethenyl]cyclopropane-1-carboxylate
CID 18624831
cis-2,4-dimethylpentan-3-yl (1S,2R)-2-[(E)-2-phenylethenyl]cyclopropane-1-carboxylate
CID 10957101
diethyl (4R,5R)-2-(2-phenylethenyl)-1,3-dioxolane-4,5-dicarboxylate
CID 54092539
methyl (1R,2S,3R)-2-[(E)-2-phenylethenyl]-3-tributylstannylcyclopropane-1-carboxylate
CID 10624932
methyl 4-[6-methyl-4-[(E)-2-phenylethenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]benzoate
CID 139212882
dimethyl 2,4-diphenylcyclobutane-1,3-dicarboxylate;ethane;bis(methyl 3-phenylprop-2-enoate)
CID 162035860
(3S,3aR,6R,6aR)-3,6-bis(2-phenylethenyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan
CID 170021549
2-[(E)-2-phenylethenyl]cyclopropan-1-amine
CID 122640920
(6S,7S,8aS)-6-methoxy-2-[(E)-2-phenylethenyl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 176586144
methyl (3S,4R)-2-(3-methoxy-3-oxopropyl)-3-[(E)-2-phenylethenyl]-1,2-oxazolidine-4-carboxylate
CID 100961714
ethyl 3-[(E)-2-phenylethenyl]-1,4-dioxane-2-carboxylate
CID 91748647
2-[(E)-2-phenylethenyl]cyclopropan-1-amine;hydrochloride
CID 122640919

Frequently Asked Questions

What is the IUPAC name of dimethyl (1R,2S,3R,4S,5R)-5-[(E)-2-phenylethenyl]-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate?
The IUPAC name of dimethyl (1R,2S,3R,4S,5R)-5-[(E)-2-phenylethenyl]-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate (CID 11726828) is dimethyl (1R,2S,3R,4S,5R)-5-[(E)-2-phenylethenyl]-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate.
What is the SMILES notation for dimethyl (1R,2S,3R,4S,5R)-5-[(E)-2-phenylethenyl]-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate?
The canonical SMILES for dimethyl (1R,2S,3R,4S,5R)-5-[(E)-2-phenylethenyl]-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate is COC(=O)[C@H]1[C@H]2O[C@H](C[C@@H]2/C=C/c2ccccc2)[C@H]1C(=O)OC.
What is the InChIKey of dimethyl (1R,2S,3R,4S,5R)-5-[(E)-2-phenylethenyl]-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate?
The InChIKey is HUHLUZQJIGFLNT-HYKQZDGQSA-N. The full InChI is InChI=1S/C18H20O5/c1-21-17(19)14-13-10-12(9-8-11-6-4-3-5-7-11)16(23-13)15(14)18(20)22-2/h3-9,12-16H,10H2,1-2H3/b9-8+/t12-,13+,14+,15+,16-/m0/s1.
What are the key properties of dimethyl (1R,2S,3R,4S,5R)-5-[(E)-2-phenylethenyl]-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate?
dimethyl (1R,2S,3R,4S,5R)-5-[(E)-2-phenylethenyl]-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate has a molecular weight of 316.35 g/mol, XLogP of 2.07, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1R,2S,3R,4S,5R)-5-[(E)-2-phenylethenyl]-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate is sourced from PubChem (CID 11726828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).