6-(2,2-dimethyl-1,3-dioxolan-4-yl)-7-methyl-3-oxo-1,4,5,7a-tetrahydro-2-benzofuran-3a-carbaldehyde

C15H20O5 — CID 5255033

IUPAC6-(2,2-dimethyl-1,3-dioxolan-4-yl)-7-methyl-3-oxo-1,4,5,7a-tetrahydro-2-benzofuran-3a-carbaldehyde
SMILESCC1=C(C2COC(C)(C)O2)CCC2(C=O)C(=O)OCC12
InChIInChI=1S/C15H20O5/c1-9-10(12-7-19-14(2,3)20-12)4-5-15(8-16)11(9)6-18-13(15)17/h8,11-12H,4-7H2,1-3H3
InChIKeyQOLSBEZGTLLLHF-UHFFFAOYSA-N
MW280.32 g/mol
LogP1.61
Rot. Bonds2

About 6-(2,2-dimethyl-1,3-dioxolan-4-yl)-7-methyl-3-oxo-1,4,5,7a-tetrahydro-2-benzofuran-3a-carbaldehyde

6-(2,2-dimethyl-1,3-dioxolan-4-yl)-7-methyl-3-oxo-1,4,5,7a-tetrahydro-2-benzofuran-3a-carbaldehyde (PubChem CID 5255033) has the molecular formula C15H20O5 and a molecular weight of 280.32 g/mol. Its IUPAC name is 6-(2,2-dimethyl-1,3-dioxolan-4-yl)-7-methyl-3-oxo-1,4,5,7a-tetrahydro-2-benzofuran-3a-carbaldehyde.

Molecular Properties

Compound Name6-(2,2-dimethyl-1,3-dioxolan-4-yl)-7-methyl-3-oxo-1,4,5,7a-tetrahydro-2-benzofuran-3a-carbaldehyde
PubChem CID5255033
Molecular FormulaC15H20O5
Molecular Weight280.32 g/mol
Exact Mass280.13
IUPAC Name6-(2,2-dimethyl-1,3-dioxolan-4-yl)-7-methyl-3-oxo-1,4,5,7a-tetrahydro-2-benzofuran-3a-carbaldehyde
SMILESCC1=C(C2COC(C)(C)O2)CCC2(C=O)C(=O)OCC12
InChIInChI=1S/C15H20O5/c1-9-10(12-7-19-14(2,3)20-12)4-5-15(8-16)11(9)6-18-13(15)17/h8,11-12H,4-7H2,1-3H3
InChIKeyQOLSBEZGTLLLHF-UHFFFAOYSA-N
XLogP1.61
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3aR,7aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyl-3a,6,7,7a-tetrahydro-3H-2-benzofuran-1-one
CID 154720439
Methyl 6-(2,2-dimethyl-1,3-dioxolan-4-yl)-7-methyl-3-oxo-1,4,5,7a-tetrahydro-2-benzofuran-3a-carboxylate
CID 5255032
(3aR,7aS)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-7a-(hydroxymethyl)-4-methyl-3,3a,6,7-tetrahydro-2-benzofuran-1-one
CID 11219785
(3aR,7aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyl-3a,6,7,7a-tetrahydro-3H-2-benzofuran-1-one
CID 177530416

Frequently Asked Questions

What is the IUPAC name of 6-(2,2-dimethyl-1,3-dioxolan-4-yl)-7-methyl-3-oxo-1,4,5,7a-tetrahydro-2-benzofuran-3a-carbaldehyde?
The IUPAC name of 6-(2,2-dimethyl-1,3-dioxolan-4-yl)-7-methyl-3-oxo-1,4,5,7a-tetrahydro-2-benzofuran-3a-carbaldehyde (CID 5255033) is 6-(2,2-dimethyl-1,3-dioxolan-4-yl)-7-methyl-3-oxo-1,4,5,7a-tetrahydro-2-benzofuran-3a-carbaldehyde.
What is the SMILES notation for 6-(2,2-dimethyl-1,3-dioxolan-4-yl)-7-methyl-3-oxo-1,4,5,7a-tetrahydro-2-benzofuran-3a-carbaldehyde?
The canonical SMILES for 6-(2,2-dimethyl-1,3-dioxolan-4-yl)-7-methyl-3-oxo-1,4,5,7a-tetrahydro-2-benzofuran-3a-carbaldehyde is CC1=C(C2COC(C)(C)O2)CCC2(C=O)C(=O)OCC12.
What is the InChIKey of 6-(2,2-dimethyl-1,3-dioxolan-4-yl)-7-methyl-3-oxo-1,4,5,7a-tetrahydro-2-benzofuran-3a-carbaldehyde?
The InChIKey is QOLSBEZGTLLLHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O5/c1-9-10(12-7-19-14(2,3)20-12)4-5-15(8-16)11(9)6-18-13(15)17/h8,11-12H,4-7H2,1-3H3.
What are the key properties of 6-(2,2-dimethyl-1,3-dioxolan-4-yl)-7-methyl-3-oxo-1,4,5,7a-tetrahydro-2-benzofuran-3a-carbaldehyde?
6-(2,2-dimethyl-1,3-dioxolan-4-yl)-7-methyl-3-oxo-1,4,5,7a-tetrahydro-2-benzofuran-3a-carbaldehyde has a molecular weight of 280.32 g/mol, XLogP of 1.61, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,2-dimethyl-1,3-dioxolan-4-yl)-7-methyl-3-oxo-1,4,5,7a-tetrahydro-2-benzofuran-3a-carbaldehyde is sourced from PubChem (CID 5255033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).