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

C10H12O5 — CID 134986788

IUPAC(1S,2R,6R,7R)-3-acetyl-8,9,10-trioxatricyclo[5.2.1.02,6]decane-4-carbaldehyde
SMILESCC(=O)C1C(C=O)C[C@H]2[C@H]3OO[C@H](O3)[C@@H]12
InChIInChI=1S/C10H12O5/c1-4(12)7-5(3-11)2-6-8(7)10-13-9(6)14-15-10/h3,5-10H,2H2,1H3/t5?,6-,7?,8-,9-,10+/m1/s1
InChIKeyGWWPRKACQDRKPL-QCNRSYDXSA-N
MW212.20 g/mol
LogP0.29
Rot. Bonds2

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

(1S,2R,6R,7R)-3-acetyl-8,9,10-trioxatricyclo[5.2.1.02,6]decane-4-carbaldehyde (PubChem CID 134986788) has the molecular formula C10H12O5 and a molecular weight of 212.20 g/mol. Its IUPAC name is (1S,2R,6R,7R)-3-acetyl-8,9,10-trioxatricyclo[5.2.1.02,6]decane-4-carbaldehyde.

Molecular Properties

Compound Name(1S,2R,6R,7R)-3-acetyl-8,9,10-trioxatricyclo[5.2.1.02,6]decane-4-carbaldehyde
PubChem CID134986788
Molecular FormulaC10H12O5
Molecular Weight212.20 g/mol
Exact Mass212.07
IUPAC Name(1S,2R,6R,7R)-3-acetyl-8,9,10-trioxatricyclo[5.2.1.02,6]decane-4-carbaldehyde
SMILESCC(=O)C1C(C=O)C[C@H]2[C@H]3OO[C@H](O3)[C@@H]12
InChIInChI=1S/C10H12O5/c1-4(12)7-5(3-11)2-6-8(7)10-13-9(6)14-15-10/h3,5-10H,2H2,1H3/t5?,6-,7?,8-,9-,10+/m1/s1
InChIKeyGWWPRKACQDRKPL-QCNRSYDXSA-N
XLogP0.29
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.20
LogP ≤ 50.29
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,6R,7R)-3-acetyl-8,9,10-trioxatricyclo[5.2.1.02,6]decane-4-carbaldehyde?
The IUPAC name of (1S,2R,6R,7R)-3-acetyl-8,9,10-trioxatricyclo[5.2.1.02,6]decane-4-carbaldehyde (CID 134986788) is (1S,2R,6R,7R)-3-acetyl-8,9,10-trioxatricyclo[5.2.1.02,6]decane-4-carbaldehyde.
What is the SMILES notation for (1S,2R,6R,7R)-3-acetyl-8,9,10-trioxatricyclo[5.2.1.02,6]decane-4-carbaldehyde?
The canonical SMILES for (1S,2R,6R,7R)-3-acetyl-8,9,10-trioxatricyclo[5.2.1.02,6]decane-4-carbaldehyde is CC(=O)C1C(C=O)C[C@H]2[C@H]3OO[C@H](O3)[C@@H]12.
What is the InChIKey of (1S,2R,6R,7R)-3-acetyl-8,9,10-trioxatricyclo[5.2.1.02,6]decane-4-carbaldehyde?
The InChIKey is GWWPRKACQDRKPL-QCNRSYDXSA-N. The full InChI is InChI=1S/C10H12O5/c1-4(12)7-5(3-11)2-6-8(7)10-13-9(6)14-15-10/h3,5-10H,2H2,1H3/t5?,6-,7?,8-,9-,10+/m1/s1.
What are the key properties of (1S,2R,6R,7R)-3-acetyl-8,9,10-trioxatricyclo[5.2.1.02,6]decane-4-carbaldehyde?
(1S,2R,6R,7R)-3-acetyl-8,9,10-trioxatricyclo[5.2.1.02,6]decane-4-carbaldehyde has a molecular weight of 212.20 g/mol, XLogP of 0.29, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6R,7R)-3-acetyl-8,9,10-trioxatricyclo[5.2.1.02,6]decane-4-carbaldehyde is sourced from PubChem (CID 134986788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).