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

C14H20O5 — CID 10539824

IUPAC(1S,2R,3S,4S,6R,7R)-1-methyl-3-pentanoyl-8,9,10-trioxatricyclo[5.2.1.02,6]decane-4-carbaldehyde
SMILESCCCCC(=O)[C@@H]1[C@H]2[C@@H](C[C@@H]1C=O)[C@H]1OO[C@]2(C)O1
InChIInChI=1S/C14H20O5/c1-3-4-5-10(16)11-8(7-15)6-9-12(11)14(2)17-13(9)18-19-14/h7-9,11-13H,3-6H2,1-2H3/t8-,9-,11-,12-,13-,14+/m1/s1
InChIKeyICRFVSDQQRXXCK-ZZWKFIDSSA-N
MW268.31 g/mol
LogP1.85
Rot. Bonds5

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

(1S,2R,3S,4S,6R,7R)-1-methyl-3-pentanoyl-8,9,10-trioxatricyclo[5.2.1.02,6]decane-4-carbaldehyde (PubChem CID 10539824) has the molecular formula C14H20O5 and a molecular weight of 268.31 g/mol. Its IUPAC name is (1S,2R,3S,4S,6R,7R)-1-methyl-3-pentanoyl-8,9,10-trioxatricyclo[5.2.1.02,6]decane-4-carbaldehyde.

Molecular Properties

Compound Name(1S,2R,3S,4S,6R,7R)-1-methyl-3-pentanoyl-8,9,10-trioxatricyclo[5.2.1.02,6]decane-4-carbaldehyde
PubChem CID10539824
Molecular FormulaC14H20O5
Molecular Weight268.31 g/mol
Exact Mass268.13
IUPAC Name(1S,2R,3S,4S,6R,7R)-1-methyl-3-pentanoyl-8,9,10-trioxatricyclo[5.2.1.02,6]decane-4-carbaldehyde
SMILESCCCCC(=O)[C@@H]1[C@H]2[C@@H](C[C@@H]1C=O)[C@H]1OO[C@]2(C)O1
InChIInChI=1S/C14H20O5/c1-3-4-5-10(16)11-8(7-15)6-9-12(11)14(2)17-13(9)18-19-14/h7-9,11-13H,3-6H2,1-2H3/t8-,9-,11-,12-,13-,14+/m1/s1
InChIKeyICRFVSDQQRXXCK-ZZWKFIDSSA-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)-1-methyl-3-pentanoyl-8,9,10-trioxatricyclo[5.2.1.02,6]decane-4-carbaldehyde?
The IUPAC name of (1S,2R,3S,4S,6R,7R)-1-methyl-3-pentanoyl-8,9,10-trioxatricyclo[5.2.1.02,6]decane-4-carbaldehyde (CID 10539824) is (1S,2R,3S,4S,6R,7R)-1-methyl-3-pentanoyl-8,9,10-trioxatricyclo[5.2.1.02,6]decane-4-carbaldehyde.
What is the SMILES notation for (1S,2R,3S,4S,6R,7R)-1-methyl-3-pentanoyl-8,9,10-trioxatricyclo[5.2.1.02,6]decane-4-carbaldehyde?
The canonical SMILES for (1S,2R,3S,4S,6R,7R)-1-methyl-3-pentanoyl-8,9,10-trioxatricyclo[5.2.1.02,6]decane-4-carbaldehyde is CCCCC(=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)-1-methyl-3-pentanoyl-8,9,10-trioxatricyclo[5.2.1.02,6]decane-4-carbaldehyde?
The InChIKey is ICRFVSDQQRXXCK-ZZWKFIDSSA-N. The full InChI is InChI=1S/C14H20O5/c1-3-4-5-10(16)11-8(7-15)6-9-12(11)14(2)17-13(9)18-19-14/h7-9,11-13H,3-6H2,1-2H3/t8-,9-,11-,12-,13-,14+/m1/s1.
What are the key properties of (1S,2R,3S,4S,6R,7R)-1-methyl-3-pentanoyl-8,9,10-trioxatricyclo[5.2.1.02,6]decane-4-carbaldehyde?
(1S,2R,3S,4S,6R,7R)-1-methyl-3-pentanoyl-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)-1-methyl-3-pentanoyl-8,9,10-trioxatricyclo[5.2.1.02,6]decane-4-carbaldehyde is sourced from PubChem (CID 10539824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).