methyl 2,7-dimethyl-4,5a,6,9-tetrahydro-1H-dibenzofuran-9a-carboxylate

C16H20O3 — CID 101376507

IUPACmethyl 2,7-dimethyl-4,5a,6,9-tetrahydro-1H-dibenzofuran-9a-carboxylate
SMILESCOC(=O)C12CC=C(C)CC1OC1=C2CC(C)=CC1
InChIInChI=1S/C16H20O3/c1-10-4-5-13-12(8-10)16(15(17)18-3)7-6-11(2)9-14(16)19-13/h4,6,14H,5,7-9H2,1-3H3
InChIKeyICYCNCCNVSNGPY-UHFFFAOYSA-N
MW260.33 g/mol
LogP3.28
Rot. Bonds1

About methyl 2,7-dimethyl-4,5a,6,9-tetrahydro-1H-dibenzofuran-9a-carboxylate

methyl 2,7-dimethyl-4,5a,6,9-tetrahydro-1H-dibenzofuran-9a-carboxylate (PubChem CID 101376507) has the molecular formula C16H20O3 and a molecular weight of 260.33 g/mol. Its IUPAC name is methyl 2,7-dimethyl-4,5a,6,9-tetrahydro-1H-dibenzofuran-9a-carboxylate.

Molecular Properties

Compound Namemethyl 2,7-dimethyl-4,5a,6,9-tetrahydro-1H-dibenzofuran-9a-carboxylate
PubChem CID101376507
Molecular FormulaC16H20O3
Molecular Weight260.33 g/mol
Exact Mass260.14
IUPAC Namemethyl 2,7-dimethyl-4,5a,6,9-tetrahydro-1H-dibenzofuran-9a-carboxylate
SMILESCOC(=O)C12CC=C(C)CC1OC1=C2CC(C)=CC1
InChIInChI=1S/C16H20O3/c1-10-4-5-13-12(8-10)16(15(17)18-3)7-6-11(2)9-14(16)19-13/h4,6,14H,5,7-9H2,1-3H3
InChIKeyICYCNCCNVSNGPY-UHFFFAOYSA-N
XLogP3.28
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2,7-dimethyl-4,5a,6,9-tetrahydro-1H-dibenzofuran-9a-carboxylate?
The IUPAC name of methyl 2,7-dimethyl-4,5a,6,9-tetrahydro-1H-dibenzofuran-9a-carboxylate (CID 101376507) is methyl 2,7-dimethyl-4,5a,6,9-tetrahydro-1H-dibenzofuran-9a-carboxylate.
What is the SMILES notation for methyl 2,7-dimethyl-4,5a,6,9-tetrahydro-1H-dibenzofuran-9a-carboxylate?
The canonical SMILES for methyl 2,7-dimethyl-4,5a,6,9-tetrahydro-1H-dibenzofuran-9a-carboxylate is COC(=O)C12CC=C(C)CC1OC1=C2CC(C)=CC1.
What is the InChIKey of methyl 2,7-dimethyl-4,5a,6,9-tetrahydro-1H-dibenzofuran-9a-carboxylate?
The InChIKey is ICYCNCCNVSNGPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O3/c1-10-4-5-13-12(8-10)16(15(17)18-3)7-6-11(2)9-14(16)19-13/h4,6,14H,5,7-9H2,1-3H3.
What are the key properties of methyl 2,7-dimethyl-4,5a,6,9-tetrahydro-1H-dibenzofuran-9a-carboxylate?
methyl 2,7-dimethyl-4,5a,6,9-tetrahydro-1H-dibenzofuran-9a-carboxylate has a molecular weight of 260.33 g/mol, XLogP of 3.28, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,7-dimethyl-4,5a,6,9-tetrahydro-1H-dibenzofuran-9a-carboxylate is sourced from PubChem (CID 101376507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).