methyl (1S,2R,3S,4S,6R,7R)-4-formyl-1-methyl-8,9,10-trioxatricyclo[5.2.1.02,6]decane-3-carboxylate

C11H14O6 — CID 10586221

IUPACmethyl (1S,2R,3S,4S,6R,7R)-4-formyl-1-methyl-8,9,10-trioxatricyclo[5.2.1.02,6]decane-3-carboxylate
SMILESCOC(=O)[C@@H]1[C@H]2[C@@H](C[C@@H]1C=O)[C@H]1OO[C@]2(C)O1
InChIInChI=1S/C11H14O6/c1-11-8-6(10(15-11)16-17-11)3-5(4-12)7(8)9(13)14-2/h4-8,10H,3H2,1-2H3/t5-,6-,7+,8-,10-,11+/m1/s1
InChIKeyYMTIDRUNMZGPRB-CXRJXMPQSA-N
MW242.23 g/mol
LogP0.26
Rot. Bonds2

About methyl (1S,2R,3S,4S,6R,7R)-4-formyl-1-methyl-8,9,10-trioxatricyclo[5.2.1.02,6]decane-3-carboxylate

methyl (1S,2R,3S,4S,6R,7R)-4-formyl-1-methyl-8,9,10-trioxatricyclo[5.2.1.02,6]decane-3-carboxylate (PubChem CID 10586221) has the molecular formula C11H14O6 and a molecular weight of 242.23 g/mol. Its IUPAC name is methyl (1S,2R,3S,4S,6R,7R)-4-formyl-1-methyl-8,9,10-trioxatricyclo[5.2.1.02,6]decane-3-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2R,3S,4S,6R,7R)-4-formyl-1-methyl-8,9,10-trioxatricyclo[5.2.1.02,6]decane-3-carboxylate
PubChem CID10586221
Molecular FormulaC11H14O6
Molecular Weight242.23 g/mol
Exact Mass242.08
IUPAC Namemethyl (1S,2R,3S,4S,6R,7R)-4-formyl-1-methyl-8,9,10-trioxatricyclo[5.2.1.02,6]decane-3-carboxylate
SMILESCOC(=O)[C@@H]1[C@H]2[C@@H](C[C@@H]1C=O)[C@H]1OO[C@]2(C)O1
InChIInChI=1S/C11H14O6/c1-11-8-6(10(15-11)16-17-11)3-5(4-12)7(8)9(13)14-2/h4-8,10H,3H2,1-2H3/t5-,6-,7+,8-,10-,11+/m1/s1
InChIKeyYMTIDRUNMZGPRB-CXRJXMPQSA-N
XLogP0.26
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.23
LogP ≤ 50.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze methyl (1S,2R,3S,4S,6R,7R)-4-formyl-1-methyl-8,9,10-trioxatricyclo[5.2.1.02,6]decane-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,2R,3S,4S,6R,7R)-4-formyl-1-methyl-8,9,10-trioxatricyclo[5.2.1.02,6]decane-3-carboxylate?
The IUPAC name of methyl (1S,2R,3S,4S,6R,7R)-4-formyl-1-methyl-8,9,10-trioxatricyclo[5.2.1.02,6]decane-3-carboxylate (CID 10586221) is methyl (1S,2R,3S,4S,6R,7R)-4-formyl-1-methyl-8,9,10-trioxatricyclo[5.2.1.02,6]decane-3-carboxylate.
What is the SMILES notation for methyl (1S,2R,3S,4S,6R,7R)-4-formyl-1-methyl-8,9,10-trioxatricyclo[5.2.1.02,6]decane-3-carboxylate?
The canonical SMILES for methyl (1S,2R,3S,4S,6R,7R)-4-formyl-1-methyl-8,9,10-trioxatricyclo[5.2.1.02,6]decane-3-carboxylate is COC(=O)[C@@H]1[C@H]2[C@@H](C[C@@H]1C=O)[C@H]1OO[C@]2(C)O1.
What is the InChIKey of methyl (1S,2R,3S,4S,6R,7R)-4-formyl-1-methyl-8,9,10-trioxatricyclo[5.2.1.02,6]decane-3-carboxylate?
The InChIKey is YMTIDRUNMZGPRB-CXRJXMPQSA-N. The full InChI is InChI=1S/C11H14O6/c1-11-8-6(10(15-11)16-17-11)3-5(4-12)7(8)9(13)14-2/h4-8,10H,3H2,1-2H3/t5-,6-,7+,8-,10-,11+/m1/s1.
What are the key properties of methyl (1S,2R,3S,4S,6R,7R)-4-formyl-1-methyl-8,9,10-trioxatricyclo[5.2.1.02,6]decane-3-carboxylate?
methyl (1S,2R,3S,4S,6R,7R)-4-formyl-1-methyl-8,9,10-trioxatricyclo[5.2.1.02,6]decane-3-carboxylate has a molecular weight of 242.23 g/mol, XLogP of 0.26, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2R,3S,4S,6R,7R)-4-formyl-1-methyl-8,9,10-trioxatricyclo[5.2.1.02,6]decane-3-carboxylate is sourced from PubChem (CID 10586221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).