diethyl (1R,2S,3S,4S,5S,6R)-5,6-dihydroxybicyclo[2.2.1]heptane-2,3-dicarboxylate

C13H20O6 — CID 11119209

IUPACdiethyl (1R,2S,3S,4S,5S,6R)-5,6-dihydroxybicyclo[2.2.1]heptane-2,3-dicarboxylate
SMILESCCOC(=O)[C@H]1[C@@H]2C[C@@H]([C@@H](O)[C@H]2O)[C@@H]1C(=O)OCC
InChIInChI=1S/C13H20O6/c1-3-18-12(16)8-6-5-7(11(15)10(6)14)9(8)13(17)19-4-2/h6-11,14-15H,3-5H2,1-2H3/t6-,7+,8-,9-,10-,11+/m0/s1
InChIKeyCVXLKGOHZTWDEJ-HQPKYVJOSA-N
MW272.30 g/mol
LogP-0.28
Rot. Bonds4

About diethyl (1R,2S,3S,4S,5S,6R)-5,6-dihydroxybicyclo[2.2.1]heptane-2,3-dicarboxylate

diethyl (1R,2S,3S,4S,5S,6R)-5,6-dihydroxybicyclo[2.2.1]heptane-2,3-dicarboxylate (PubChem CID 11119209) has the molecular formula C13H20O6 and a molecular weight of 272.30 g/mol. Its IUPAC name is diethyl (1R,2S,3S,4S,5S,6R)-5,6-dihydroxybicyclo[2.2.1]heptane-2,3-dicarboxylate.

Molecular Properties

Compound Namediethyl (1R,2S,3S,4S,5S,6R)-5,6-dihydroxybicyclo[2.2.1]heptane-2,3-dicarboxylate
PubChem CID11119209
Molecular FormulaC13H20O6
Molecular Weight272.30 g/mol
Exact Mass272.13
IUPAC Namediethyl (1R,2S,3S,4S,5S,6R)-5,6-dihydroxybicyclo[2.2.1]heptane-2,3-dicarboxylate
SMILESCCOC(=O)[C@H]1[C@@H]2C[C@@H]([C@@H](O)[C@H]2O)[C@@H]1C(=O)OCC
InChIInChI=1S/C13H20O6/c1-3-18-12(16)8-6-5-7(11(15)10(6)14)9(8)13(17)19-4-2/h6-11,14-15H,3-5H2,1-2H3/t6-,7+,8-,9-,10-,11+/m0/s1
InChIKeyCVXLKGOHZTWDEJ-HQPKYVJOSA-N
XLogP-0.28
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 5-0.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of diethyl (1R,2S,3S,4S,5S,6R)-5,6-dihydroxybicyclo[2.2.1]heptane-2,3-dicarboxylate?
The IUPAC name of diethyl (1R,2S,3S,4S,5S,6R)-5,6-dihydroxybicyclo[2.2.1]heptane-2,3-dicarboxylate (CID 11119209) is diethyl (1R,2S,3S,4S,5S,6R)-5,6-dihydroxybicyclo[2.2.1]heptane-2,3-dicarboxylate.
What is the SMILES notation for diethyl (1R,2S,3S,4S,5S,6R)-5,6-dihydroxybicyclo[2.2.1]heptane-2,3-dicarboxylate?
The canonical SMILES for diethyl (1R,2S,3S,4S,5S,6R)-5,6-dihydroxybicyclo[2.2.1]heptane-2,3-dicarboxylate is CCOC(=O)[C@H]1[C@@H]2C[C@@H]([C@@H](O)[C@H]2O)[C@@H]1C(=O)OCC.
What is the InChIKey of diethyl (1R,2S,3S,4S,5S,6R)-5,6-dihydroxybicyclo[2.2.1]heptane-2,3-dicarboxylate?
The InChIKey is CVXLKGOHZTWDEJ-HQPKYVJOSA-N. The full InChI is InChI=1S/C13H20O6/c1-3-18-12(16)8-6-5-7(11(15)10(6)14)9(8)13(17)19-4-2/h6-11,14-15H,3-5H2,1-2H3/t6-,7+,8-,9-,10-,11+/m0/s1.
What are the key properties of diethyl (1R,2S,3S,4S,5S,6R)-5,6-dihydroxybicyclo[2.2.1]heptane-2,3-dicarboxylate?
diethyl (1R,2S,3S,4S,5S,6R)-5,6-dihydroxybicyclo[2.2.1]heptane-2,3-dicarboxylate has a molecular weight of 272.30 g/mol, XLogP of -0.28, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (1R,2S,3S,4S,5S,6R)-5,6-dihydroxybicyclo[2.2.1]heptane-2,3-dicarboxylate is sourced from PubChem (CID 11119209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).