4a,8,8-trimethyl-7-oxo-2,3,4,5,6,8a-hexahydrochromene-6-carbaldehyde

C13H20O3 — CID 142407565

IUPAC4a,8,8-trimethyl-7-oxo-2,3,4,5,6,8a-hexahydrochromene-6-carbaldehyde
SMILESCC12CCCOC1C(C)(C)C(=O)C(C=O)C2
InChIInChI=1S/C13H20O3/c1-12(2)10(15)9(8-14)7-13(3)5-4-6-16-11(12)13/h8-9,11H,4-7H2,1-3H3
InChIKeySDZDLIZORIQAOH-UHFFFAOYSA-N
MW224.30 g/mol
LogP1.99
Rot. Bonds1

About 4a,8,8-trimethyl-7-oxo-2,3,4,5,6,8a-hexahydrochromene-6-carbaldehyde

4a,8,8-trimethyl-7-oxo-2,3,4,5,6,8a-hexahydrochromene-6-carbaldehyde (PubChem CID 142407565) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is 4a,8,8-trimethyl-7-oxo-2,3,4,5,6,8a-hexahydrochromene-6-carbaldehyde.

Molecular Properties

Compound Name4a,8,8-trimethyl-7-oxo-2,3,4,5,6,8a-hexahydrochromene-6-carbaldehyde
PubChem CID142407565
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name4a,8,8-trimethyl-7-oxo-2,3,4,5,6,8a-hexahydrochromene-6-carbaldehyde
SMILESCC12CCCOC1C(C)(C)C(=O)C(C=O)C2
InChIInChI=1S/C13H20O3/c1-12(2)10(15)9(8-14)7-13(3)5-4-6-16-11(12)13/h8-9,11H,4-7H2,1-3H3
InChIKeySDZDLIZORIQAOH-UHFFFAOYSA-N
XLogP1.99
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

4a,8,8-trimethyl-7-oxo-2,3,4,5,6,8a-hexahydrochromene-6-carbonitrile
CID 135272623
3,3,4-trimethyl-2-oxocyclopentane-1-carbaldehyde
CID 130025531
3,3-dimethyl-2-oxocyclopentane-1-carbaldehyde
CID 79857887
(4R)-3,3,4-trimethyl-2-oxocyclohexane-1-carbaldehyde
CID 90686947
4a,9,9-trimethyl-5,6,7,8a-tetrahydro-4H-pyrano[3,2-f][1,2]benzoxazole
CID 142407555
(1S,6S)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-one
CID 92859662
(4aS)-2,5,5,8a-tetramethyl-1,6-dioxo-4,4a,7,8-tetrahydro-3H-isoquinoline-7-carbaldehyde
CID 142398011
(4'aS,8'aS)-5',5',8'a-trimethyl-1'-oxospiro[1,3-dioxolane-2,6'-2,3,4,4a,7,8-hexahydronaphthalene]-2'-carbaldehyde
CID 88858959
(8'aS)-8'a-methyl-3'-oxospiro[1,3-dioxolane-2,8'-2,5,6,7-tetrahydro-1H-naphthalene]-2'-carbaldehyde
CID 90691904
(1S,5S)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-one
CID 95240977
2-(1-methylcyclobutyl)oxirane
CID 178200623
(2R,4aS,8aR)-2,4a,8,8-tetramethyl-7-oxo-2,3,4,5,6,8a-hexahydrochromene-6-carbonitrile
CID 162497673

Frequently Asked Questions

What is the IUPAC name of 4a,8,8-trimethyl-7-oxo-2,3,4,5,6,8a-hexahydrochromene-6-carbaldehyde?
The IUPAC name of 4a,8,8-trimethyl-7-oxo-2,3,4,5,6,8a-hexahydrochromene-6-carbaldehyde (CID 142407565) is 4a,8,8-trimethyl-7-oxo-2,3,4,5,6,8a-hexahydrochromene-6-carbaldehyde.
What is the SMILES notation for 4a,8,8-trimethyl-7-oxo-2,3,4,5,6,8a-hexahydrochromene-6-carbaldehyde?
The canonical SMILES for 4a,8,8-trimethyl-7-oxo-2,3,4,5,6,8a-hexahydrochromene-6-carbaldehyde is CC12CCCOC1C(C)(C)C(=O)C(C=O)C2.
What is the InChIKey of 4a,8,8-trimethyl-7-oxo-2,3,4,5,6,8a-hexahydrochromene-6-carbaldehyde?
The InChIKey is SDZDLIZORIQAOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3/c1-12(2)10(15)9(8-14)7-13(3)5-4-6-16-11(12)13/h8-9,11H,4-7H2,1-3H3.
What are the key properties of 4a,8,8-trimethyl-7-oxo-2,3,4,5,6,8a-hexahydrochromene-6-carbaldehyde?
4a,8,8-trimethyl-7-oxo-2,3,4,5,6,8a-hexahydrochromene-6-carbaldehyde has a molecular weight of 224.30 g/mol, XLogP of 1.99, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4a,8,8-trimethyl-7-oxo-2,3,4,5,6,8a-hexahydrochromene-6-carbaldehyde is sourced from PubChem (CID 142407565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).