dimethyl (2R,5S,6R,7R)-6-hydroxytricyclo[3.3.1.02,7]non-3-ene-1,3-dicarboxylate

C13H16O5 — CID 11779970

IUPACdimethyl (2R,5S,6R,7R)-6-hydroxytricyclo[3.3.1.02,7]non-3-ene-1,3-dicarboxylate
SMILESCOC(=O)C1=C[C@@H]2C[C@@]3(C(=O)OC)C[C@@H]([C@@H]2O)[C@@H]13
InChIInChI=1S/C13H16O5/c1-17-11(15)7-3-6-4-13(12(16)18-2)5-8(9(7)13)10(6)14/h3,6,8-10,14H,4-5H2,1-2H3/t6-,8-,9-,10-,13-/m1/s1
InChIKeyCRCTZYJTWNFPLQ-RRDYINPDSA-N
MW252.27 g/mol
LogP0.28
Rot. Bonds2

About dimethyl (2R,5S,6R,7R)-6-hydroxytricyclo[3.3.1.02,7]non-3-ene-1,3-dicarboxylate

dimethyl (2R,5S,6R,7R)-6-hydroxytricyclo[3.3.1.02,7]non-3-ene-1,3-dicarboxylate (PubChem CID 11779970) has the molecular formula C13H16O5 and a molecular weight of 252.27 g/mol. Its IUPAC name is dimethyl (2R,5S,6R,7R)-6-hydroxytricyclo[3.3.1.02,7]non-3-ene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2R,5S,6R,7R)-6-hydroxytricyclo[3.3.1.02,7]non-3-ene-1,3-dicarboxylate
PubChem CID11779970
Molecular FormulaC13H16O5
Molecular Weight252.27 g/mol
Exact Mass252.10
IUPAC Namedimethyl (2R,5S,6R,7R)-6-hydroxytricyclo[3.3.1.02,7]non-3-ene-1,3-dicarboxylate
SMILESCOC(=O)C1=C[C@@H]2C[C@@]3(C(=O)OC)C[C@@H]([C@@H]2O)[C@@H]13
InChIInChI=1S/C13H16O5/c1-17-11(15)7-3-6-4-13(12(16)18-2)5-8(9(7)13)10(6)14/h3,6,8-10,14H,4-5H2,1-2H3/t6-,8-,9-,10-,13-/m1/s1
InChIKeyCRCTZYJTWNFPLQ-RRDYINPDSA-N
XLogP0.28
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of dimethyl (2R,5S,6R,7R)-6-hydroxytricyclo[3.3.1.02,7]non-3-ene-1,3-dicarboxylate?
The IUPAC name of dimethyl (2R,5S,6R,7R)-6-hydroxytricyclo[3.3.1.02,7]non-3-ene-1,3-dicarboxylate (CID 11779970) is dimethyl (2R,5S,6R,7R)-6-hydroxytricyclo[3.3.1.02,7]non-3-ene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl (2R,5S,6R,7R)-6-hydroxytricyclo[3.3.1.02,7]non-3-ene-1,3-dicarboxylate?
The canonical SMILES for dimethyl (2R,5S,6R,7R)-6-hydroxytricyclo[3.3.1.02,7]non-3-ene-1,3-dicarboxylate is COC(=O)C1=C[C@@H]2C[C@@]3(C(=O)OC)C[C@@H]([C@@H]2O)[C@@H]13.
What is the InChIKey of dimethyl (2R,5S,6R,7R)-6-hydroxytricyclo[3.3.1.02,7]non-3-ene-1,3-dicarboxylate?
The InChIKey is CRCTZYJTWNFPLQ-RRDYINPDSA-N. The full InChI is InChI=1S/C13H16O5/c1-17-11(15)7-3-6-4-13(12(16)18-2)5-8(9(7)13)10(6)14/h3,6,8-10,14H,4-5H2,1-2H3/t6-,8-,9-,10-,13-/m1/s1.
What are the key properties of dimethyl (2R,5S,6R,7R)-6-hydroxytricyclo[3.3.1.02,7]non-3-ene-1,3-dicarboxylate?
dimethyl (2R,5S,6R,7R)-6-hydroxytricyclo[3.3.1.02,7]non-3-ene-1,3-dicarboxylate has a molecular weight of 252.27 g/mol, XLogP of 0.28, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2R,5S,6R,7R)-6-hydroxytricyclo[3.3.1.02,7]non-3-ene-1,3-dicarboxylate is sourced from PubChem (CID 11779970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).