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

C14H20O5 — CID 10730606

IUPAC(1S,2R,3S,4S,6R,7R)-3-acetyl-1-butyl-8,9,10-trioxatricyclo[5.2.1.02,6]decane-4-carbaldehyde
SMILESCCCC[C@@]12OO[C@@H](O1)[C@@H]1C[C@H](C=O)[C@H](C(C)=O)[C@@H]12
InChIInChI=1S/C14H20O5/c1-3-4-5-14-12-10(13(17-14)18-19-14)6-9(7-15)11(12)8(2)16/h7,9-13H,3-6H2,1-2H3/t9-,10-,11+,12-,13-,14+/m1/s1
InChIKeyUZRQFAHAUZKXDV-WNWFYDSVSA-N
MW268.31 g/mol
LogP1.85
Rot. Bonds5

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

(1S,2R,3S,4S,6R,7R)-3-acetyl-1-butyl-8,9,10-trioxatricyclo[5.2.1.02,6]decane-4-carbaldehyde (PubChem CID 10730606) has the molecular formula C14H20O5 and a molecular weight of 268.31 g/mol. Its IUPAC name is (1S,2R,3S,4S,6R,7R)-3-acetyl-1-butyl-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-butyl-8,9,10-trioxatricyclo[5.2.1.02,6]decane-4-carbaldehyde
PubChem CID10730606
Molecular FormulaC14H20O5
Molecular Weight268.31 g/mol
Exact Mass268.13
IUPAC Name(1S,2R,3S,4S,6R,7R)-3-acetyl-1-butyl-8,9,10-trioxatricyclo[5.2.1.02,6]decane-4-carbaldehyde
SMILESCCCC[C@@]12OO[C@@H](O1)[C@@H]1C[C@H](C=O)[C@H](C(C)=O)[C@@H]12
InChIInChI=1S/C14H20O5/c1-3-4-5-14-12-10(13(17-14)18-19-14)6-9(7-15)11(12)8(2)16/h7,9-13H,3-6H2,1-2H3/t9-,10-,11+,12-,13-,14+/m1/s1
InChIKeyUZRQFAHAUZKXDV-WNWFYDSVSA-N
XLogP1.85
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 51.85
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-butyl-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-butyl-8,9,10-trioxatricyclo[5.2.1.02,6]decane-4-carbaldehyde (CID 10730606) is (1S,2R,3S,4S,6R,7R)-3-acetyl-1-butyl-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-butyl-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-butyl-8,9,10-trioxatricyclo[5.2.1.02,6]decane-4-carbaldehyde is CCCC[C@@]12OO[C@@H](O1)[C@@H]1C[C@H](C=O)[C@H](C(C)=O)[C@@H]12.
What is the InChIKey of (1S,2R,3S,4S,6R,7R)-3-acetyl-1-butyl-8,9,10-trioxatricyclo[5.2.1.02,6]decane-4-carbaldehyde?
The InChIKey is UZRQFAHAUZKXDV-WNWFYDSVSA-N. The full InChI is InChI=1S/C14H20O5/c1-3-4-5-14-12-10(13(17-14)18-19-14)6-9(7-15)11(12)8(2)16/h7,9-13H,3-6H2,1-2H3/t9-,10-,11+,12-,13-,14+/m1/s1.
What are the key properties of (1S,2R,3S,4S,6R,7R)-3-acetyl-1-butyl-8,9,10-trioxatricyclo[5.2.1.02,6]decane-4-carbaldehyde?
(1S,2R,3S,4S,6R,7R)-3-acetyl-1-butyl-8,9,10-trioxatricyclo[5.2.1.02,6]decane-4-carbaldehyde has a molecular weight of 268.31 g/mol, XLogP of 1.85, 5 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-butyl-8,9,10-trioxatricyclo[5.2.1.02,6]decane-4-carbaldehyde is sourced from PubChem (CID 10730606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).