methyl 2-chloro-6,7,8,9-tetrahydro-5aH-dibenzofuran-9a-carboxylate

C14H15ClO3 — CID 67904089

IUPACmethyl 2-chloro-6,7,8,9-tetrahydro-5aH-dibenzofuran-9a-carboxylate
SMILESCOC(=O)C12CCCCC1Oc1ccc(Cl)cc12
InChIInChI=1S/C14H15ClO3/c1-17-13(16)14-7-3-2-4-12(14)18-11-6-5-9(15)8-10(11)14/h5-6,8,12H,2-4,7H2,1H3
InChIKeyYMRBBNZNCQVMCM-UHFFFAOYSA-N
MW266.72 g/mol
LogP3.09
Rot. Bonds1

About methyl 2-chloro-6,7,8,9-tetrahydro-5aH-dibenzofuran-9a-carboxylate

methyl 2-chloro-6,7,8,9-tetrahydro-5aH-dibenzofuran-9a-carboxylate (PubChem CID 67904089) has the molecular formula C14H15ClO3 and a molecular weight of 266.72 g/mol. Its IUPAC name is methyl 2-chloro-6,7,8,9-tetrahydro-5aH-dibenzofuran-9a-carboxylate.

Molecular Properties

Compound Namemethyl 2-chloro-6,7,8,9-tetrahydro-5aH-dibenzofuran-9a-carboxylate
PubChem CID67904089
Molecular FormulaC14H15ClO3
Molecular Weight266.72 g/mol
Exact Mass266.07
IUPAC Namemethyl 2-chloro-6,7,8,9-tetrahydro-5aH-dibenzofuran-9a-carboxylate
SMILESCOC(=O)C12CCCCC1Oc1ccc(Cl)cc12
InChIInChI=1S/C14H15ClO3/c1-17-13(16)14-7-3-2-4-12(14)18-11-6-5-9(15)8-10(11)14/h5-6,8,12H,2-4,7H2,1H3
InChIKeyYMRBBNZNCQVMCM-UHFFFAOYSA-N
XLogP3.09
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.72
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-6,7,8,9-tetrahydro-5aH-dibenzofuran-9a-carboxylate?
The IUPAC name of methyl 2-chloro-6,7,8,9-tetrahydro-5aH-dibenzofuran-9a-carboxylate (CID 67904089) is methyl 2-chloro-6,7,8,9-tetrahydro-5aH-dibenzofuran-9a-carboxylate.
What is the SMILES notation for methyl 2-chloro-6,7,8,9-tetrahydro-5aH-dibenzofuran-9a-carboxylate?
The canonical SMILES for methyl 2-chloro-6,7,8,9-tetrahydro-5aH-dibenzofuran-9a-carboxylate is COC(=O)C12CCCCC1Oc1ccc(Cl)cc12.
What is the InChIKey of methyl 2-chloro-6,7,8,9-tetrahydro-5aH-dibenzofuran-9a-carboxylate?
The InChIKey is YMRBBNZNCQVMCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClO3/c1-17-13(16)14-7-3-2-4-12(14)18-11-6-5-9(15)8-10(11)14/h5-6,8,12H,2-4,7H2,1H3.
What are the key properties of methyl 2-chloro-6,7,8,9-tetrahydro-5aH-dibenzofuran-9a-carboxylate?
methyl 2-chloro-6,7,8,9-tetrahydro-5aH-dibenzofuran-9a-carboxylate has a molecular weight of 266.72 g/mol, XLogP of 3.09, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-6,7,8,9-tetrahydro-5aH-dibenzofuran-9a-carboxylate is sourced from PubChem (CID 67904089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).