(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'}

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

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Related Compounds

[(1R,8S,8aR)-8,8a-dimethyl-4-oxo-2-prop-1-en-2-yl-1,6,7,8-tetrahydronaphthalen-1-yl] (Z)-2-methylbut-2-enoate
CID 162879101
methyl (3R,6R)-3-[4-(2,2-dimethylpropanoyloxy)-6-oxohex-1-en-2-yl]-6-methyl-3-(3-oxopropyl)cyclohexene-1-carboxylate
CID 71697802
[(1S,6R)-6-formyl-3,6-dimethylcyclohex-2-en-1-yl] acetate
CID 135075464
[(1S)-5-formyl-2,6,6-trimethylcyclohexa-2,4-dien-1-yl] (Z)-2-methylbut-2-enoate
CID 10800571
[(1R)-5-formyl-2,6,6-trimethylcyclohexa-2,4-dien-1-yl] 2-(acetyloxymethyl)but-2-enoate
CID 162881232
[3-[(1E,3E,5E,7E)-3,7-dimethyl-9-oxonona-1,3,5,7-tetraenyl]-4,4-dimethylcyclohex-2-en-1-yl] (9E,12E)-octadeca-9,12-dienoate
CID 59392555
[3-(3,7-Dimethyl-9-oxonona-1,3,5,7-tetraenyl)-4,4-dimethylcyclohex-2-en-1-yl] octadeca-9,12-dienoate
CID 72286192
[3-[(1E,3E,5E,7E)-3,7-dimethyl-9-oxonona-1,3,5,7-tetraenyl]-2,4,4-trimethylcyclohex-2-en-1-yl] (E)-12-oxotridec-2-enoate
CID 88560845
(3aS,6E,10E,11aR)-6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one;2,6,6-trimethylcyclohexa-1,3-diene-1-carbaldehyde
CID 118611629
6-Hexoxy-3,5,5-trimethylcyclohexa-1,3-diene-1-carbaldehyde
CID 140031876
Ethyl 1-butyl-6-methoxycyclohexa-2,4-diene-1-carboxylate
CID 141525630
(8aR,9aS)-3,5,8a-trimethyl-7,8,9,9a-tetrahydrobenzo[f][1]benzofuran-2-one
CID 10585555

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).