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

C18H22O10 — CID 54746501

IUPACtetramethyl (1S,5S,7S)-2-hydroxy-7-methyl-6-oxobicyclo[3.3.1]non-2-ene-1,3,5,7-tetracarboxylate
SMILESCOC(=O)C1=C(O)[C@]2(C(=O)OC)C[C@](C)(C(=O)OC)C(=O)[C@](C(=O)OC)(C1)C2
InChIInChI=1S/C18H22O10/c1-16(13(22)26-3)7-18(15(24)28-5)8-17(12(16)21,14(23)27-4)6-9(10(18)19)11(20)25-2/h19H,6-8H2,1-5H3/t16-,17-,18-/m0/s1
InChIKeyZELMHOGOAKFHGT-BZSNNMDCSA-N
MW398.36 g/mol
LogP0.24
Rot. Bonds4

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

tetramethyl (1S,5S,7S)-2-hydroxy-7-methyl-6-oxobicyclo[3.3.1]non-2-ene-1,3,5,7-tetracarboxylate (PubChem CID 54746501) has the molecular formula C18H22O10 and a molecular weight of 398.36 g/mol. Its IUPAC name is tetramethyl (1S,5S,7S)-2-hydroxy-7-methyl-6-oxobicyclo[3.3.1]non-2-ene-1,3,5,7-tetracarboxylate.

Molecular Properties

Compound Nametetramethyl (1S,5S,7S)-2-hydroxy-7-methyl-6-oxobicyclo[3.3.1]non-2-ene-1,3,5,7-tetracarboxylate
PubChem CID54746501
Molecular FormulaC18H22O10
Molecular Weight398.36 g/mol
Exact Mass398.12
IUPAC Nametetramethyl (1S,5S,7S)-2-hydroxy-7-methyl-6-oxobicyclo[3.3.1]non-2-ene-1,3,5,7-tetracarboxylate
SMILESCOC(=O)C1=C(O)[C@]2(C(=O)OC)C[C@](C)(C(=O)OC)C(=O)[C@](C(=O)OC)(C1)C2
InChIInChI=1S/C18H22O10/c1-16(13(22)26-3)7-18(15(24)28-5)8-17(12(16)21,14(23)27-4)6-9(10(18)19)11(20)25-2/h19H,6-8H2,1-5H3/t16-,17-,18-/m0/s1
InChIKeyZELMHOGOAKFHGT-BZSNNMDCSA-N
XLogP0.24
TPSA142.50 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.36
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tetramethyl (1S,5S,7S)-2-hydroxy-7-methyl-6-oxobicyclo[3.3.1]non-2-ene-1,3,5,7-tetracarboxylate?
The IUPAC name of tetramethyl (1S,5S,7S)-2-hydroxy-7-methyl-6-oxobicyclo[3.3.1]non-2-ene-1,3,5,7-tetracarboxylate (CID 54746501) is tetramethyl (1S,5S,7S)-2-hydroxy-7-methyl-6-oxobicyclo[3.3.1]non-2-ene-1,3,5,7-tetracarboxylate.
What is the SMILES notation for tetramethyl (1S,5S,7S)-2-hydroxy-7-methyl-6-oxobicyclo[3.3.1]non-2-ene-1,3,5,7-tetracarboxylate?
The canonical SMILES for tetramethyl (1S,5S,7S)-2-hydroxy-7-methyl-6-oxobicyclo[3.3.1]non-2-ene-1,3,5,7-tetracarboxylate is COC(=O)C1=C(O)[C@]2(C(=O)OC)C[C@](C)(C(=O)OC)C(=O)[C@](C(=O)OC)(C1)C2.
What is the InChIKey of tetramethyl (1S,5S,7S)-2-hydroxy-7-methyl-6-oxobicyclo[3.3.1]non-2-ene-1,3,5,7-tetracarboxylate?
The InChIKey is ZELMHOGOAKFHGT-BZSNNMDCSA-N. The full InChI is InChI=1S/C18H22O10/c1-16(13(22)26-3)7-18(15(24)28-5)8-17(12(16)21,14(23)27-4)6-9(10(18)19)11(20)25-2/h19H,6-8H2,1-5H3/t16-,17-,18-/m0/s1.
What are the key properties of tetramethyl (1S,5S,7S)-2-hydroxy-7-methyl-6-oxobicyclo[3.3.1]non-2-ene-1,3,5,7-tetracarboxylate?
tetramethyl (1S,5S,7S)-2-hydroxy-7-methyl-6-oxobicyclo[3.3.1]non-2-ene-1,3,5,7-tetracarboxylate has a molecular weight of 398.36 g/mol, XLogP of 0.24, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tetramethyl (1S,5S,7S)-2-hydroxy-7-methyl-6-oxobicyclo[3.3.1]non-2-ene-1,3,5,7-tetracarboxylate is sourced from PubChem (CID 54746501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).