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

C16H22O6 — CID 5255032

IUPACmethyl 6-(2,2-dimethyl-1,3-dioxolan-4-yl)-7-methyl-3-oxo-1,4,5,7a-tetrahydro-2-benzofuran-3a-carboxylate
SMILESCOC(=O)C12CCC(C3COC(C)(C)O3)=C(C)C1COC2=O
InChIInChI=1S/C16H22O6/c1-9-10(12-8-21-15(2,3)22-12)5-6-16(13(17)19-4)11(9)7-20-14(16)18/h11-12H,5-8H2,1-4H3
InChIKeyAMLVAKBWDHOADI-UHFFFAOYSA-N
MW310.35 g/mol
LogP1.58
Rot. Bonds2

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

methyl 6-(2,2-dimethyl-1,3-dioxolan-4-yl)-7-methyl-3-oxo-1,4,5,7a-tetrahydro-2-benzofuran-3a-carboxylate (PubChem CID 5255032) has the molecular formula C16H22O6 and a molecular weight of 310.35 g/mol. Its IUPAC name is methyl 6-(2,2-dimethyl-1,3-dioxolan-4-yl)-7-methyl-3-oxo-1,4,5,7a-tetrahydro-2-benzofuran-3a-carboxylate.

Molecular Properties

Compound Namemethyl 6-(2,2-dimethyl-1,3-dioxolan-4-yl)-7-methyl-3-oxo-1,4,5,7a-tetrahydro-2-benzofuran-3a-carboxylate
PubChem CID5255032
Molecular FormulaC16H22O6
Molecular Weight310.35 g/mol
Exact Mass310.14
IUPAC Namemethyl 6-(2,2-dimethyl-1,3-dioxolan-4-yl)-7-methyl-3-oxo-1,4,5,7a-tetrahydro-2-benzofuran-3a-carboxylate
SMILESCOC(=O)C12CCC(C3COC(C)(C)O3)=C(C)C1COC2=O
InChIInChI=1S/C16H22O6/c1-9-10(12-8-21-15(2,3)22-12)5-6-16(13(17)19-4)11(9)7-20-14(16)18/h11-12H,5-8H2,1-4H3
InChIKeyAMLVAKBWDHOADI-UHFFFAOYSA-N
XLogP1.58
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 6-(2,2-dimethyl-1,3-dioxolan-4-yl)-7-methyl-3-oxo-1,4,5,7a-tetrahydro-2-benzofuran-3a-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

dimethyl (1S,2R,8S,9S,10R)-4,4,7-trimethyl-11-oxatricyclo[6.2.1.02,6]undec-6-ene-9,10-dicarboxylate
CID 134979875
(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
6-(2,2-Dimethyl-1,3-dioxolan-4-yl)-7-methyl-3-oxo-1,4,5,7a-tetrahydro-2-benzofuran-3a-carbaldehyde
CID 5255033
methyl (4R)-4-[(3S,3aR,7aR)-3a-(methoxymethoxymethyl)-3,6-dimethyl-2-oxo-5,7a-dihydro-4H-1-benzofuran-3-yl]-4-(methoxymethoxy)butanoate
CID 10862275
(2R,6aS,9aS,9bS)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4,6,6a,9a,9b-hexahydro-2H-furo[3,4-h]chromene-7,9-dione
CID 10881382
methyl (3aR,7aS)-2,2,6-trimethylspiro[1,3,7,7a-tetrahydroindene-4,2'-1,3-dioxolane]-3a-carboxylate
CID 11097941
(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
methyl (3aS,7aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-methyl-3-tri(propan-2-yl)silyloxy-3,4,5,7a-tetrahydro-1H-2-benzofuran-3a-carboxylate
CID 16111184
(2R,6aS,9aS,9bS)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4,6,6a,9a,9b-hexahydro-2H-furo[3,4-h]chromene-7,9-dione
CID 101229757
(3aR,9R,9aR)-9-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]-8,8-dimethyl-3a,5,7,9-tetrahydro-3H-furo[2,3-i][2]benzofuran-2-one
CID 102509017
(3aS,9R,9aS)-9-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]-8,8-dimethyl-3a,5,7,9-tetrahydro-3H-furo[2,3-i][2]benzofuran-2-one
CID 102509023
(3'S,3'aS,9'bR)-3',5'a,9'-trimethylspiro[1,3-dioxolane-2,8'-3a,4,5,6,7,9b-hexahydro-3H-benzo[g][1]benzofuran]-2'-one
CID 171977726

Frequently Asked Questions

What is the IUPAC name of methyl 6-(2,2-dimethyl-1,3-dioxolan-4-yl)-7-methyl-3-oxo-1,4,5,7a-tetrahydro-2-benzofuran-3a-carboxylate?
The IUPAC name of 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) is methyl 6-(2,2-dimethyl-1,3-dioxolan-4-yl)-7-methyl-3-oxo-1,4,5,7a-tetrahydro-2-benzofuran-3a-carboxylate.
What is the SMILES notation for methyl 6-(2,2-dimethyl-1,3-dioxolan-4-yl)-7-methyl-3-oxo-1,4,5,7a-tetrahydro-2-benzofuran-3a-carboxylate?
The canonical SMILES for methyl 6-(2,2-dimethyl-1,3-dioxolan-4-yl)-7-methyl-3-oxo-1,4,5,7a-tetrahydro-2-benzofuran-3a-carboxylate is COC(=O)C12CCC(C3COC(C)(C)O3)=C(C)C1COC2=O.
What is the InChIKey of methyl 6-(2,2-dimethyl-1,3-dioxolan-4-yl)-7-methyl-3-oxo-1,4,5,7a-tetrahydro-2-benzofuran-3a-carboxylate?
The InChIKey is AMLVAKBWDHOADI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O6/c1-9-10(12-8-21-15(2,3)22-12)5-6-16(13(17)19-4)11(9)7-20-14(16)18/h11-12H,5-8H2,1-4H3.
What are the key properties of methyl 6-(2,2-dimethyl-1,3-dioxolan-4-yl)-7-methyl-3-oxo-1,4,5,7a-tetrahydro-2-benzofuran-3a-carboxylate?
methyl 6-(2,2-dimethyl-1,3-dioxolan-4-yl)-7-methyl-3-oxo-1,4,5,7a-tetrahydro-2-benzofuran-3a-carboxylate has a molecular weight of 310.35 g/mol, XLogP of 1.58, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(2,2-dimethyl-1,3-dioxolan-4-yl)-7-methyl-3-oxo-1,4,5,7a-tetrahydro-2-benzofuran-3a-carboxylate is sourced from PubChem (CID 5255032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).