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

C13H18O5 — CID 134937697

IUPAC(1S,2R,6R,7R)-3-pentanoyl-8,9,10-trioxatricyclo[5.2.1.02,6]decane-4-carbaldehyde
SMILESCCCCC(=O)C1C(C=O)C[C@H]2[C@H]3OO[C@H](O3)[C@@H]12
InChIInChI=1S/C13H18O5/c1-2-3-4-9(15)10-7(6-14)5-8-11(10)13-16-12(8)17-18-13/h6-8,10-13H,2-5H2,1H3/t7?,8-,10?,11-,12-,13+/m1/s1
InChIKeyBHTBFGUQMKJFHK-YBFFNRPPSA-N
MW254.28 g/mol
LogP1.46
Rot. Bonds5

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

(1S,2R,6R,7R)-3-pentanoyl-8,9,10-trioxatricyclo[5.2.1.02,6]decane-4-carbaldehyde (PubChem CID 134937697) has the molecular formula C13H18O5 and a molecular weight of 254.28 g/mol. Its IUPAC name is (1S,2R,6R,7R)-3-pentanoyl-8,9,10-trioxatricyclo[5.2.1.02,6]decane-4-carbaldehyde.

Molecular Properties

Compound Name(1S,2R,6R,7R)-3-pentanoyl-8,9,10-trioxatricyclo[5.2.1.02,6]decane-4-carbaldehyde
PubChem CID134937697
Molecular FormulaC13H18O5
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Name(1S,2R,6R,7R)-3-pentanoyl-8,9,10-trioxatricyclo[5.2.1.02,6]decane-4-carbaldehyde
SMILESCCCCC(=O)C1C(C=O)C[C@H]2[C@H]3OO[C@H](O3)[C@@H]12
InChIInChI=1S/C13H18O5/c1-2-3-4-9(15)10-7(6-14)5-8-11(10)13-16-12(8)17-18-13/h6-8,10-13H,2-5H2,1H3/t7?,8-,10?,11-,12-,13+/m1/s1
InChIKeyBHTBFGUQMKJFHK-YBFFNRPPSA-N
XLogP1.46
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 51.46
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-pentanoyl-8,9,10-trioxatricyclo[5.2.1.02,6]decane-4-carbaldehyde?
The IUPAC name of (1S,2R,6R,7R)-3-pentanoyl-8,9,10-trioxatricyclo[5.2.1.02,6]decane-4-carbaldehyde (CID 134937697) is (1S,2R,6R,7R)-3-pentanoyl-8,9,10-trioxatricyclo[5.2.1.02,6]decane-4-carbaldehyde.
What is the SMILES notation for (1S,2R,6R,7R)-3-pentanoyl-8,9,10-trioxatricyclo[5.2.1.02,6]decane-4-carbaldehyde?
The canonical SMILES for (1S,2R,6R,7R)-3-pentanoyl-8,9,10-trioxatricyclo[5.2.1.02,6]decane-4-carbaldehyde is CCCCC(=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-pentanoyl-8,9,10-trioxatricyclo[5.2.1.02,6]decane-4-carbaldehyde?
The InChIKey is BHTBFGUQMKJFHK-YBFFNRPPSA-N. The full InChI is InChI=1S/C13H18O5/c1-2-3-4-9(15)10-7(6-14)5-8-11(10)13-16-12(8)17-18-13/h6-8,10-13H,2-5H2,1H3/t7?,8-,10?,11-,12-,13+/m1/s1.
What are the key properties of (1S,2R,6R,7R)-3-pentanoyl-8,9,10-trioxatricyclo[5.2.1.02,6]decane-4-carbaldehyde?
(1S,2R,6R,7R)-3-pentanoyl-8,9,10-trioxatricyclo[5.2.1.02,6]decane-4-carbaldehyde has a molecular weight of 254.28 g/mol, XLogP of 1.46, 5 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-pentanoyl-8,9,10-trioxatricyclo[5.2.1.02,6]decane-4-carbaldehyde is sourced from PubChem (CID 134937697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).