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

C11H14O5 — CID 10537212

IUPAC(1S,2R,3S,4S,6R,7R)-3-acetyl-1-methyl-8,9,10-trioxatricyclo[5.2.1.02,6]decane-4-carbaldehyde
SMILESCC(=O)[C@@H]1[C@H]2[C@@H](C[C@@H]1C=O)[C@H]1OO[C@]2(C)O1
InChIInChI=1S/C11H14O5/c1-5(13)8-6(4-12)3-7-9(8)11(2)14-10(7)15-16-11/h4,6-10H,3H2,1-2H3/t6-,7-,8+,9-,10-,11+/m1/s1
InChIKeyQBPLITOVTODOJD-PMXSCFQLSA-N
MW226.23 g/mol
LogP0.68
Rot. Bonds2

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

(1S,2R,3S,4S,6R,7R)-3-acetyl-1-methyl-8,9,10-trioxatricyclo[5.2.1.02,6]decane-4-carbaldehyde (PubChem CID 10537212) has the molecular formula C11H14O5 and a molecular weight of 226.23 g/mol. Its IUPAC name is (1S,2R,3S,4S,6R,7R)-3-acetyl-1-methyl-8,9,10-trioxatricyclo[5.2.1.02,6]decane-4-carbaldehyde.

Molecular Properties

Compound Name(1S,2R,3S,4S,6R,7R)-3-acetyl-1-methyl-8,9,10-trioxatricyclo[5.2.1.02,6]decane-4-carbaldehyde
PubChem CID10537212
Molecular FormulaC11H14O5
Molecular Weight226.23 g/mol
Exact Mass226.08
IUPAC Name(1S,2R,3S,4S,6R,7R)-3-acetyl-1-methyl-8,9,10-trioxatricyclo[5.2.1.02,6]decane-4-carbaldehyde
SMILESCC(=O)[C@@H]1[C@H]2[C@@H](C[C@@H]1C=O)[C@H]1OO[C@]2(C)O1
InChIInChI=1S/C11H14O5/c1-5(13)8-6(4-12)3-7-9(8)11(2)14-10(7)15-16-11/h4,6-10H,3H2,1-2H3/t6-,7-,8+,9-,10-,11+/m1/s1
InChIKeyQBPLITOVTODOJD-PMXSCFQLSA-N
XLogP0.68
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,4S,6R,7R)-3-acetyl-1-methyl-8,9,10-trioxatricyclo[5.2.1.02,6]decane-4-carbaldehyde?
The IUPAC name of (1S,2R,3S,4S,6R,7R)-3-acetyl-1-methyl-8,9,10-trioxatricyclo[5.2.1.02,6]decane-4-carbaldehyde (CID 10537212) is (1S,2R,3S,4S,6R,7R)-3-acetyl-1-methyl-8,9,10-trioxatricyclo[5.2.1.02,6]decane-4-carbaldehyde.
What is the SMILES notation for (1S,2R,3S,4S,6R,7R)-3-acetyl-1-methyl-8,9,10-trioxatricyclo[5.2.1.02,6]decane-4-carbaldehyde?
The canonical SMILES for (1S,2R,3S,4S,6R,7R)-3-acetyl-1-methyl-8,9,10-trioxatricyclo[5.2.1.02,6]decane-4-carbaldehyde is CC(=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 (1S,2R,3S,4S,6R,7R)-3-acetyl-1-methyl-8,9,10-trioxatricyclo[5.2.1.02,6]decane-4-carbaldehyde?
The InChIKey is QBPLITOVTODOJD-PMXSCFQLSA-N. The full InChI is InChI=1S/C11H14O5/c1-5(13)8-6(4-12)3-7-9(8)11(2)14-10(7)15-16-11/h4,6-10H,3H2,1-2H3/t6-,7-,8+,9-,10-,11+/m1/s1.
What are the key properties of (1S,2R,3S,4S,6R,7R)-3-acetyl-1-methyl-8,9,10-trioxatricyclo[5.2.1.02,6]decane-4-carbaldehyde?
(1S,2R,3S,4S,6R,7R)-3-acetyl-1-methyl-8,9,10-trioxatricyclo[5.2.1.02,6]decane-4-carbaldehyde has a molecular weight of 226.23 g/mol, XLogP of 0.68, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,4S,6R,7R)-3-acetyl-1-methyl-8,9,10-trioxatricyclo[5.2.1.02,6]decane-4-carbaldehyde is sourced from PubChem (CID 10537212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).