methyl 2-chloro-5a,6,7,8,9,9a-hexahydrodibenzofuran-1-carboxylate

C14H15ClO3 — CID 67904086

IUPACmethyl 2-chloro-5a,6,7,8,9,9a-hexahydrodibenzofuran-1-carboxylate
SMILESCOC(=O)c1c(Cl)ccc2c1C1CCCCC1O2
InChIInChI=1S/C14H15ClO3/c1-17-14(16)13-9(15)6-7-11-12(13)8-4-2-3-5-10(8)18-11/h6-8,10H,2-5H2,1H3
InChIKeyHOAWVXSAZTXLIC-UHFFFAOYSA-N
MW266.72 g/mol
LogP3.55
Rot. Bonds1

About methyl 2-chloro-5a,6,7,8,9,9a-hexahydrodibenzofuran-1-carboxylate

methyl 2-chloro-5a,6,7,8,9,9a-hexahydrodibenzofuran-1-carboxylate (PubChem CID 67904086) has the molecular formula C14H15ClO3 and a molecular weight of 266.72 g/mol. Its IUPAC name is methyl 2-chloro-5a,6,7,8,9,9a-hexahydrodibenzofuran-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-chloro-5a,6,7,8,9,9a-hexahydrodibenzofuran-1-carboxylate
PubChem CID67904086
Molecular FormulaC14H15ClO3
Molecular Weight266.72 g/mol
Exact Mass266.07
IUPAC Namemethyl 2-chloro-5a,6,7,8,9,9a-hexahydrodibenzofuran-1-carboxylate
SMILESCOC(=O)c1c(Cl)ccc2c1C1CCCCC1O2
InChIInChI=1S/C14H15ClO3/c1-17-14(16)13-9(15)6-7-11-12(13)8-4-2-3-5-10(8)18-11/h6-8,10H,2-5H2,1H3
InChIKeyHOAWVXSAZTXLIC-UHFFFAOYSA-N
XLogP3.55
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 ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-5a,6,7,8,9,9a-hexahydrodibenzofuran-1-carboxylate?
The IUPAC name of methyl 2-chloro-5a,6,7,8,9,9a-hexahydrodibenzofuran-1-carboxylate (CID 67904086) is methyl 2-chloro-5a,6,7,8,9,9a-hexahydrodibenzofuran-1-carboxylate.
What is the SMILES notation for methyl 2-chloro-5a,6,7,8,9,9a-hexahydrodibenzofuran-1-carboxylate?
The canonical SMILES for methyl 2-chloro-5a,6,7,8,9,9a-hexahydrodibenzofuran-1-carboxylate is COC(=O)c1c(Cl)ccc2c1C1CCCCC1O2.
What is the InChIKey of methyl 2-chloro-5a,6,7,8,9,9a-hexahydrodibenzofuran-1-carboxylate?
The InChIKey is HOAWVXSAZTXLIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClO3/c1-17-14(16)13-9(15)6-7-11-12(13)8-4-2-3-5-10(8)18-11/h6-8,10H,2-5H2,1H3.
What are the key properties of methyl 2-chloro-5a,6,7,8,9,9a-hexahydrodibenzofuran-1-carboxylate?
methyl 2-chloro-5a,6,7,8,9,9a-hexahydrodibenzofuran-1-carboxylate has a molecular weight of 266.72 g/mol, XLogP of 3.55, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-5a,6,7,8,9,9a-hexahydrodibenzofuran-1-carboxylate is sourced from PubChem (CID 67904086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).