methyl (1S,2S,6S,9R,11S)-11-formyl-4,4-dimethyl-3,5,8,12-tetraoxatricyclo[7.3.0.02,6]dodecane-11-carboxylate

C13H18O7 — CID 11652149

IUPACmethyl (1S,2S,6S,9R,11S)-11-formyl-4,4-dimethyl-3,5,8,12-tetraoxatricyclo[7.3.0.02,6]dodecane-11-carboxylate
SMILESCOC(=O)[C@@]1(C=O)C[C@H]2OC[C@@H]3OC(C)(C)O[C@@H]3[C@H]2O1
InChIInChI=1S/C13H18O7/c1-12(2)18-8-5-17-7-4-13(6-14,11(15)16-3)20-9(7)10(8)19-12/h6-10H,4-5H2,1-3H3/t7-,8+,9+,10+,13+/m1/s1
InChIKeyBRQWDWOGQLDLFJ-VQAIZDJRSA-N
MW286.28 g/mol
LogP-0.20
Rot. Bonds2

About methyl (1S,2S,6S,9R,11S)-11-formyl-4,4-dimethyl-3,5,8,12-tetraoxatricyclo[7.3.0.02,6]dodecane-11-carboxylate

methyl (1S,2S,6S,9R,11S)-11-formyl-4,4-dimethyl-3,5,8,12-tetraoxatricyclo[7.3.0.02,6]dodecane-11-carboxylate (PubChem CID 11652149) has the molecular formula C13H18O7 and a molecular weight of 286.28 g/mol. Its IUPAC name is methyl (1S,2S,6S,9R,11S)-11-formyl-4,4-dimethyl-3,5,8,12-tetraoxatricyclo[7.3.0.02,6]dodecane-11-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2S,6S,9R,11S)-11-formyl-4,4-dimethyl-3,5,8,12-tetraoxatricyclo[7.3.0.02,6]dodecane-11-carboxylate
PubChem CID11652149
Molecular FormulaC13H18O7
Molecular Weight286.28 g/mol
Exact Mass286.11
IUPAC Namemethyl (1S,2S,6S,9R,11S)-11-formyl-4,4-dimethyl-3,5,8,12-tetraoxatricyclo[7.3.0.02,6]dodecane-11-carboxylate
SMILESCOC(=O)[C@@]1(C=O)C[C@H]2OC[C@@H]3OC(C)(C)O[C@@H]3[C@H]2O1
InChIInChI=1S/C13H18O7/c1-12(2)18-8-5-17-7-4-13(6-14,11(15)16-3)20-9(7)10(8)19-12/h6-10H,4-5H2,1-3H3/t7-,8+,9+,10+,13+/m1/s1
InChIKeyBRQWDWOGQLDLFJ-VQAIZDJRSA-N
XLogP-0.20
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.28
LogP ≤ 5-0.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (1S,2S,6S,9R,11S)-11-formyl-4,4-dimethyl-3,5,8,12-tetraoxatricyclo[7.3.0.02,6]dodecane-11-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,2S,6S,9R,11S)-11-formyl-4,4-dimethyl-3,5,8,12-tetraoxatricyclo[7.3.0.02,6]dodecane-11-carboxylate?
The IUPAC name of methyl (1S,2S,6S,9R,11S)-11-formyl-4,4-dimethyl-3,5,8,12-tetraoxatricyclo[7.3.0.02,6]dodecane-11-carboxylate (CID 11652149) is methyl (1S,2S,6S,9R,11S)-11-formyl-4,4-dimethyl-3,5,8,12-tetraoxatricyclo[7.3.0.02,6]dodecane-11-carboxylate.
What is the SMILES notation for methyl (1S,2S,6S,9R,11S)-11-formyl-4,4-dimethyl-3,5,8,12-tetraoxatricyclo[7.3.0.02,6]dodecane-11-carboxylate?
The canonical SMILES for methyl (1S,2S,6S,9R,11S)-11-formyl-4,4-dimethyl-3,5,8,12-tetraoxatricyclo[7.3.0.02,6]dodecane-11-carboxylate is COC(=O)[C@@]1(C=O)C[C@H]2OC[C@@H]3OC(C)(C)O[C@@H]3[C@H]2O1.
What is the InChIKey of methyl (1S,2S,6S,9R,11S)-11-formyl-4,4-dimethyl-3,5,8,12-tetraoxatricyclo[7.3.0.02,6]dodecane-11-carboxylate?
The InChIKey is BRQWDWOGQLDLFJ-VQAIZDJRSA-N. The full InChI is InChI=1S/C13H18O7/c1-12(2)18-8-5-17-7-4-13(6-14,11(15)16-3)20-9(7)10(8)19-12/h6-10H,4-5H2,1-3H3/t7-,8+,9+,10+,13+/m1/s1.
What are the key properties of methyl (1S,2S,6S,9R,11S)-11-formyl-4,4-dimethyl-3,5,8,12-tetraoxatricyclo[7.3.0.02,6]dodecane-11-carboxylate?
methyl (1S,2S,6S,9R,11S)-11-formyl-4,4-dimethyl-3,5,8,12-tetraoxatricyclo[7.3.0.02,6]dodecane-11-carboxylate has a molecular weight of 286.28 g/mol, XLogP of -0.20, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2S,6S,9R,11S)-11-formyl-4,4-dimethyl-3,5,8,12-tetraoxatricyclo[7.3.0.02,6]dodecane-11-carboxylate is sourced from PubChem (CID 11652149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).