(8R,8aR)-8-butyl-2-oxo-7,8a-dihydro-6H-chromene-8-carbaldehyde

C14H18O3 — CID 102513298

IUPAC(8R,8aR)-8-butyl-2-oxo-7,8a-dihydro-6H-chromene-8-carbaldehyde
SMILESCCCC[C@@]1(C=O)CCC=C2C=CC(=O)O[C@H]21
InChIInChI=1S/C14H18O3/c1-2-3-8-14(10-15)9-4-5-11-6-7-12(16)17-13(11)14/h5-7,10,13H,2-4,8-9H2,1H3/t13-,14+/m1/s1
InChIKeyTXNFWYKRKYFQII-KGLIPLIRSA-N
MW234.29 g/mol
LogP2.56
Rot. Bonds4

About (8R,8aR)-8-butyl-2-oxo-7,8a-dihydro-6H-chromene-8-carbaldehyde

(8R,8aR)-8-butyl-2-oxo-7,8a-dihydro-6H-chromene-8-carbaldehyde (PubChem CID 102513298) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is (8R,8aR)-8-butyl-2-oxo-7,8a-dihydro-6H-chromene-8-carbaldehyde.

Molecular Properties

Compound Name(8R,8aR)-8-butyl-2-oxo-7,8a-dihydro-6H-chromene-8-carbaldehyde
PubChem CID102513298
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Name(8R,8aR)-8-butyl-2-oxo-7,8a-dihydro-6H-chromene-8-carbaldehyde
SMILESCCCC[C@@]1(C=O)CCC=C2C=CC(=O)O[C@H]21
InChIInChI=1S/C14H18O3/c1-2-3-8-14(10-15)9-4-5-11-6-7-12(16)17-13(11)14/h5-7,10,13H,2-4,8-9H2,1H3/t13-,14+/m1/s1
InChIKeyTXNFWYKRKYFQII-KGLIPLIRSA-N
XLogP2.56
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (8R,8aR)-8-butyl-2-oxo-7,8a-dihydro-6H-chromene-8-carbaldehyde?
The IUPAC name of (8R,8aR)-8-butyl-2-oxo-7,8a-dihydro-6H-chromene-8-carbaldehyde (CID 102513298) is (8R,8aR)-8-butyl-2-oxo-7,8a-dihydro-6H-chromene-8-carbaldehyde.
What is the SMILES notation for (8R,8aR)-8-butyl-2-oxo-7,8a-dihydro-6H-chromene-8-carbaldehyde?
The canonical SMILES for (8R,8aR)-8-butyl-2-oxo-7,8a-dihydro-6H-chromene-8-carbaldehyde is CCCC[C@@]1(C=O)CCC=C2C=CC(=O)O[C@H]21.
What is the InChIKey of (8R,8aR)-8-butyl-2-oxo-7,8a-dihydro-6H-chromene-8-carbaldehyde?
The InChIKey is TXNFWYKRKYFQII-KGLIPLIRSA-N. The full InChI is InChI=1S/C14H18O3/c1-2-3-8-14(10-15)9-4-5-11-6-7-12(16)17-13(11)14/h5-7,10,13H,2-4,8-9H2,1H3/t13-,14+/m1/s1.
What are the key properties of (8R,8aR)-8-butyl-2-oxo-7,8a-dihydro-6H-chromene-8-carbaldehyde?
(8R,8aR)-8-butyl-2-oxo-7,8a-dihydro-6H-chromene-8-carbaldehyde has a molecular weight of 234.29 g/mol, XLogP of 2.56, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,8aR)-8-butyl-2-oxo-7,8a-dihydro-6H-chromene-8-carbaldehyde is sourced from PubChem (CID 102513298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).