methyl (1S,2S,6S,7S)-1,11-dimethyl-4,8-dioxo-3,9-dioxatricyclo[5.2.2.02,6]undec-10-ene-10-carboxylate

C13H14O6 — CID 101067757

IUPACmethyl (1S,2S,6S,7S)-1,11-dimethyl-4,8-dioxo-3,9-dioxatricyclo[5.2.2.02,6]undec-10-ene-10-carboxylate
SMILESCOC(=O)C1=C(C)[C@H]2C(=O)O[C@]1(C)[C@H]1OC(=O)C[C@@H]21
InChIInChI=1S/C13H14O6/c1-5-8-6-4-7(14)18-10(6)13(2,19-11(8)15)9(5)12(16)17-3/h6,8,10H,4H2,1-3H3/t6-,8+,10-,13-/m0/s1
InChIKeyMXRIQZXRIULQBT-QXUSJZOJSA-N
MW266.25 g/mol
LogP0.35
Rot. Bonds1

About methyl (1S,2S,6S,7S)-1,11-dimethyl-4,8-dioxo-3,9-dioxatricyclo[5.2.2.02,6]undec-10-ene-10-carboxylate

methyl (1S,2S,6S,7S)-1,11-dimethyl-4,8-dioxo-3,9-dioxatricyclo[5.2.2.02,6]undec-10-ene-10-carboxylate (PubChem CID 101067757) has the molecular formula C13H14O6 and a molecular weight of 266.25 g/mol. Its IUPAC name is methyl (1S,2S,6S,7S)-1,11-dimethyl-4,8-dioxo-3,9-dioxatricyclo[5.2.2.02,6]undec-10-ene-10-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2S,6S,7S)-1,11-dimethyl-4,8-dioxo-3,9-dioxatricyclo[5.2.2.02,6]undec-10-ene-10-carboxylate
PubChem CID101067757
Molecular FormulaC13H14O6
Molecular Weight266.25 g/mol
Exact Mass266.08
IUPAC Namemethyl (1S,2S,6S,7S)-1,11-dimethyl-4,8-dioxo-3,9-dioxatricyclo[5.2.2.02,6]undec-10-ene-10-carboxylate
SMILESCOC(=O)C1=C(C)[C@H]2C(=O)O[C@]1(C)[C@H]1OC(=O)C[C@@H]21
InChIInChI=1S/C13H14O6/c1-5-8-6-4-7(14)18-10(6)13(2,19-11(8)15)9(5)12(16)17-3/h6,8,10H,4H2,1-3H3/t6-,8+,10-,13-/m0/s1
InChIKeyMXRIQZXRIULQBT-QXUSJZOJSA-N
XLogP0.35
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 50.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methyl (1S,2S,6S,7S)-1,11-dimethyl-4,8-dioxo-3,9-dioxatricyclo[5.2.2.02,6]undec-10-ene-10-carboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,2S,6S,7S)-1,11-dimethyl-4,8-dioxo-3,9-dioxatricyclo[5.2.2.02,6]undec-10-ene-10-carboxylate?
The IUPAC name of methyl (1S,2S,6S,7S)-1,11-dimethyl-4,8-dioxo-3,9-dioxatricyclo[5.2.2.02,6]undec-10-ene-10-carboxylate (CID 101067757) is methyl (1S,2S,6S,7S)-1,11-dimethyl-4,8-dioxo-3,9-dioxatricyclo[5.2.2.02,6]undec-10-ene-10-carboxylate.
What is the SMILES notation for methyl (1S,2S,6S,7S)-1,11-dimethyl-4,8-dioxo-3,9-dioxatricyclo[5.2.2.02,6]undec-10-ene-10-carboxylate?
The canonical SMILES for methyl (1S,2S,6S,7S)-1,11-dimethyl-4,8-dioxo-3,9-dioxatricyclo[5.2.2.02,6]undec-10-ene-10-carboxylate is COC(=O)C1=C(C)[C@H]2C(=O)O[C@]1(C)[C@H]1OC(=O)C[C@@H]21.
What is the InChIKey of methyl (1S,2S,6S,7S)-1,11-dimethyl-4,8-dioxo-3,9-dioxatricyclo[5.2.2.02,6]undec-10-ene-10-carboxylate?
The InChIKey is MXRIQZXRIULQBT-QXUSJZOJSA-N. The full InChI is InChI=1S/C13H14O6/c1-5-8-6-4-7(14)18-10(6)13(2,19-11(8)15)9(5)12(16)17-3/h6,8,10H,4H2,1-3H3/t6-,8+,10-,13-/m0/s1.
What are the key properties of methyl (1S,2S,6S,7S)-1,11-dimethyl-4,8-dioxo-3,9-dioxatricyclo[5.2.2.02,6]undec-10-ene-10-carboxylate?
methyl (1S,2S,6S,7S)-1,11-dimethyl-4,8-dioxo-3,9-dioxatricyclo[5.2.2.02,6]undec-10-ene-10-carboxylate has a molecular weight of 266.25 g/mol, XLogP of 0.35, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2S,6S,7S)-1,11-dimethyl-4,8-dioxo-3,9-dioxatricyclo[5.2.2.02,6]undec-10-ene-10-carboxylate is sourced from PubChem (CID 101067757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).