dimethyl (1S,5S,7S)-2-hydroxy-7-methyl-6-oxobicyclo[3.3.1]non-2-ene-3,7-dicarboxylate

C14H18O6 — CID 54741889

IUPACdimethyl (1S,5S,7S)-2-hydroxy-7-methyl-6-oxobicyclo[3.3.1]non-2-ene-3,7-dicarboxylate
SMILESCOC(=O)C1=C(O)[C@H]2C[C@@H](C1)C(=O)[C@@](C)(C(=O)OC)C2
InChIInChI=1S/C14H18O6/c1-14(13(18)20-3)6-8-4-7(11(14)16)5-9(10(8)15)12(17)19-2/h7-8,15H,4-6H2,1-3H3/t7-,8-,14-/m0/s1
InChIKeyMLTDMMVNNBTROV-FZVNPBSJSA-N
MW282.29 g/mol
LogP1.15
Rot. Bonds2

About dimethyl (1S,5S,7S)-2-hydroxy-7-methyl-6-oxobicyclo[3.3.1]non-2-ene-3,7-dicarboxylate

dimethyl (1S,5S,7S)-2-hydroxy-7-methyl-6-oxobicyclo[3.3.1]non-2-ene-3,7-dicarboxylate (PubChem CID 54741889) has the molecular formula C14H18O6 and a molecular weight of 282.29 g/mol. Its IUPAC name is dimethyl (1S,5S,7S)-2-hydroxy-7-methyl-6-oxobicyclo[3.3.1]non-2-ene-3,7-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,5S,7S)-2-hydroxy-7-methyl-6-oxobicyclo[3.3.1]non-2-ene-3,7-dicarboxylate
PubChem CID54741889
Molecular FormulaC14H18O6
Molecular Weight282.29 g/mol
Exact Mass282.11
IUPAC Namedimethyl (1S,5S,7S)-2-hydroxy-7-methyl-6-oxobicyclo[3.3.1]non-2-ene-3,7-dicarboxylate
SMILESCOC(=O)C1=C(O)[C@H]2C[C@@H](C1)C(=O)[C@@](C)(C(=O)OC)C2
InChIInChI=1S/C14H18O6/c1-14(13(18)20-3)6-8-4-7(11(14)16)5-9(10(8)15)12(17)19-2/h7-8,15H,4-6H2,1-3H3/t7-,8-,14-/m0/s1
InChIKeyMLTDMMVNNBTROV-FZVNPBSJSA-N
XLogP1.15
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.29
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,5S,7S)-2-hydroxy-7-methyl-6-oxobicyclo[3.3.1]non-2-ene-3,7-dicarboxylate?
The IUPAC name of dimethyl (1S,5S,7S)-2-hydroxy-7-methyl-6-oxobicyclo[3.3.1]non-2-ene-3,7-dicarboxylate (CID 54741889) is dimethyl (1S,5S,7S)-2-hydroxy-7-methyl-6-oxobicyclo[3.3.1]non-2-ene-3,7-dicarboxylate.
What is the SMILES notation for dimethyl (1S,5S,7S)-2-hydroxy-7-methyl-6-oxobicyclo[3.3.1]non-2-ene-3,7-dicarboxylate?
The canonical SMILES for dimethyl (1S,5S,7S)-2-hydroxy-7-methyl-6-oxobicyclo[3.3.1]non-2-ene-3,7-dicarboxylate is COC(=O)C1=C(O)[C@H]2C[C@@H](C1)C(=O)[C@@](C)(C(=O)OC)C2.
What is the InChIKey of dimethyl (1S,5S,7S)-2-hydroxy-7-methyl-6-oxobicyclo[3.3.1]non-2-ene-3,7-dicarboxylate?
The InChIKey is MLTDMMVNNBTROV-FZVNPBSJSA-N. The full InChI is InChI=1S/C14H18O6/c1-14(13(18)20-3)6-8-4-7(11(14)16)5-9(10(8)15)12(17)19-2/h7-8,15H,4-6H2,1-3H3/t7-,8-,14-/m0/s1.
What are the key properties of dimethyl (1S,5S,7S)-2-hydroxy-7-methyl-6-oxobicyclo[3.3.1]non-2-ene-3,7-dicarboxylate?
dimethyl (1S,5S,7S)-2-hydroxy-7-methyl-6-oxobicyclo[3.3.1]non-2-ene-3,7-dicarboxylate has a molecular weight of 282.29 g/mol, XLogP of 1.15, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,5S,7S)-2-hydroxy-7-methyl-6-oxobicyclo[3.3.1]non-2-ene-3,7-dicarboxylate is sourced from PubChem (CID 54741889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).