(1S,2S,6R,7R,8R,9S)-9-pentanoyl-3,4,5-trioxatricyclo[5.2.1.02,6]decane-8-carbaldehyde

C13H18O5 — CID 10753421

IUPAC(1S,2S,6R,7R,8R,9S)-9-pentanoyl-3,4,5-trioxatricyclo[5.2.1.02,6]decane-8-carbaldehyde
SMILESCCCCC(=O)[C@@H]1[C@H](C=O)[C@H]2C[C@@H]1[C@@H]1OOO[C@H]21
InChIInChI=1S/C13H18O5/c1-2-3-4-10(15)11-8-5-7(9(11)6-14)12-13(8)17-18-16-12/h6-9,11-13H,2-5H2,1H3/t7-,8+,9-,11+,12-,13+/m1/s1
InChIKeyJJLHYVLAQIKDKE-KFQMQZOKSA-N
MW254.28 g/mol
LogP1.46
Rot. Bonds5

About (1S,2S,6R,7R,8R,9S)-9-pentanoyl-3,4,5-trioxatricyclo[5.2.1.02,6]decane-8-carbaldehyde

(1S,2S,6R,7R,8R,9S)-9-pentanoyl-3,4,5-trioxatricyclo[5.2.1.02,6]decane-8-carbaldehyde (PubChem CID 10753421) has the molecular formula C13H18O5 and a molecular weight of 254.28 g/mol. Its IUPAC name is (1S,2S,6R,7R,8R,9S)-9-pentanoyl-3,4,5-trioxatricyclo[5.2.1.02,6]decane-8-carbaldehyde.

Molecular Properties

Compound Name(1S,2S,6R,7R,8R,9S)-9-pentanoyl-3,4,5-trioxatricyclo[5.2.1.02,6]decane-8-carbaldehyde
PubChem CID10753421
Molecular FormulaC13H18O5
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Name(1S,2S,6R,7R,8R,9S)-9-pentanoyl-3,4,5-trioxatricyclo[5.2.1.02,6]decane-8-carbaldehyde
SMILESCCCCC(=O)[C@@H]1[C@H](C=O)[C@H]2C[C@@H]1[C@@H]1OOO[C@H]21
InChIInChI=1S/C13H18O5/c1-2-3-4-10(15)11-8-5-7(9(11)6-14)12-13(8)17-18-16-12/h6-9,11-13H,2-5H2,1H3/t7-,8+,9-,11+,12-,13+/m1/s1
InChIKeyJJLHYVLAQIKDKE-KFQMQZOKSA-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'}

Analyze (1S,2S,6R,7R,8R,9S)-9-pentanoyl-3,4,5-trioxatricyclo[5.2.1.02,6]decane-8-carbaldehyde with MolForge

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Related Compounds

(1R,4S,5R,6S)-5,6-di(pentanoyl)bicyclo[2.2.1]hept-2-ene-7-carbaldehyde
CID 102066620
S-methyl (1S,2R,3S,4R,7R)-7-formyl-3-pentanoylbicyclo[2.2.1]hept-5-ene-2-carbothioate
CID 102067476
1-[(1R,2R,3S,4S)-3-acetyl-2-bicyclo[2.2.1]hept-5-enyl]pentan-1-one
CID 10513132
1-(7-bicyclo[4.1.0]heptanyl)hexan-1-one
CID 114966956
1-[(1R,2S,3R,4S)-3-deuteriocarbonyl-2-bicyclo[2.2.1]hept-5-enyl]nonan-1-one
CID 10682994
1-(4-methylcyclohexyl)pentan-1-one
CID 62621945
1-cycloheptylpentan-1-one
CID 65399298
1-(3-bicyclo[3.1.0]hexanyl)tridecan-1-one
CID 114969082
3-pentanoyloxirane-2-carboxylic acid
CID 158082933
1-(oxan-3-yl)pentan-1-one
CID 65332332
1-(2-methylcyclopropyl)hexan-1-one
CID 65420379
1-[(2R)-oxiran-2-yl]hexan-1-one
CID 177406041

Frequently Asked Questions

What is the IUPAC name of (1S,2S,6R,7R,8R,9S)-9-pentanoyl-3,4,5-trioxatricyclo[5.2.1.02,6]decane-8-carbaldehyde?
The IUPAC name of (1S,2S,6R,7R,8R,9S)-9-pentanoyl-3,4,5-trioxatricyclo[5.2.1.02,6]decane-8-carbaldehyde (CID 10753421) is (1S,2S,6R,7R,8R,9S)-9-pentanoyl-3,4,5-trioxatricyclo[5.2.1.02,6]decane-8-carbaldehyde.
What is the SMILES notation for (1S,2S,6R,7R,8R,9S)-9-pentanoyl-3,4,5-trioxatricyclo[5.2.1.02,6]decane-8-carbaldehyde?
The canonical SMILES for (1S,2S,6R,7R,8R,9S)-9-pentanoyl-3,4,5-trioxatricyclo[5.2.1.02,6]decane-8-carbaldehyde is CCCCC(=O)[C@@H]1[C@H](C=O)[C@H]2C[C@@H]1[C@@H]1OOO[C@H]21.
What is the InChIKey of (1S,2S,6R,7R,8R,9S)-9-pentanoyl-3,4,5-trioxatricyclo[5.2.1.02,6]decane-8-carbaldehyde?
The InChIKey is JJLHYVLAQIKDKE-KFQMQZOKSA-N. The full InChI is InChI=1S/C13H18O5/c1-2-3-4-10(15)11-8-5-7(9(11)6-14)12-13(8)17-18-16-12/h6-9,11-13H,2-5H2,1H3/t7-,8+,9-,11+,12-,13+/m1/s1.
What are the key properties of (1S,2S,6R,7R,8R,9S)-9-pentanoyl-3,4,5-trioxatricyclo[5.2.1.02,6]decane-8-carbaldehyde?
(1S,2S,6R,7R,8R,9S)-9-pentanoyl-3,4,5-trioxatricyclo[5.2.1.02,6]decane-8-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,2S,6R,7R,8R,9S)-9-pentanoyl-3,4,5-trioxatricyclo[5.2.1.02,6]decane-8-carbaldehyde is sourced from PubChem (CID 10753421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).