methyl 3,8-dimethyl-4,5a,6,9-tetrahydro-1H-dibenzofuran-9a-carboxylate

C16H20O3 — CID 101376506

IUPACmethyl 3,8-dimethyl-4,5a,6,9-tetrahydro-1H-dibenzofuran-9a-carboxylate
SMILESCOC(=O)C12CC(C)=CCC1OC1=C2CC=C(C)C1
InChIInChI=1S/C16H20O3/c1-10-4-6-12-13(8-10)19-14-7-5-11(2)9-16(12,14)15(17)18-3/h4-5,14H,6-9H2,1-3H3
InChIKeyCMWFPWXXUFRHEM-UHFFFAOYSA-N
MW260.33 g/mol
LogP3.28
Rot. Bonds1

About methyl 3,8-dimethyl-4,5a,6,9-tetrahydro-1H-dibenzofuran-9a-carboxylate

methyl 3,8-dimethyl-4,5a,6,9-tetrahydro-1H-dibenzofuran-9a-carboxylate (PubChem CID 101376506) has the molecular formula C16H20O3 and a molecular weight of 260.33 g/mol. Its IUPAC name is methyl 3,8-dimethyl-4,5a,6,9-tetrahydro-1H-dibenzofuran-9a-carboxylate.

Molecular Properties

Compound Namemethyl 3,8-dimethyl-4,5a,6,9-tetrahydro-1H-dibenzofuran-9a-carboxylate
PubChem CID101376506
Molecular FormulaC16H20O3
Molecular Weight260.33 g/mol
Exact Mass260.14
IUPAC Namemethyl 3,8-dimethyl-4,5a,6,9-tetrahydro-1H-dibenzofuran-9a-carboxylate
SMILESCOC(=O)C12CC(C)=CCC1OC1=C2CC=C(C)C1
InChIInChI=1S/C16H20O3/c1-10-4-6-12-13(8-10)19-14-7-5-11(2)9-16(12,14)15(17)18-3/h4-5,14H,6-9H2,1-3H3
InChIKeyCMWFPWXXUFRHEM-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 3,8-dimethyl-4,5a,6,9-tetrahydro-1H-dibenzofuran-9a-carboxylate?
The IUPAC name of methyl 3,8-dimethyl-4,5a,6,9-tetrahydro-1H-dibenzofuran-9a-carboxylate (CID 101376506) is methyl 3,8-dimethyl-4,5a,6,9-tetrahydro-1H-dibenzofuran-9a-carboxylate.
What is the SMILES notation for methyl 3,8-dimethyl-4,5a,6,9-tetrahydro-1H-dibenzofuran-9a-carboxylate?
The canonical SMILES for methyl 3,8-dimethyl-4,5a,6,9-tetrahydro-1H-dibenzofuran-9a-carboxylate is COC(=O)C12CC(C)=CCC1OC1=C2CC=C(C)C1.
What is the InChIKey of methyl 3,8-dimethyl-4,5a,6,9-tetrahydro-1H-dibenzofuran-9a-carboxylate?
The InChIKey is CMWFPWXXUFRHEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O3/c1-10-4-6-12-13(8-10)19-14-7-5-11(2)9-16(12,14)15(17)18-3/h4-5,14H,6-9H2,1-3H3.
What are the key properties of methyl 3,8-dimethyl-4,5a,6,9-tetrahydro-1H-dibenzofuran-9a-carboxylate?
methyl 3,8-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 3,8-dimethyl-4,5a,6,9-tetrahydro-1H-dibenzofuran-9a-carboxylate is sourced from PubChem (CID 101376506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).