methyl 2-[(3aS,4S,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]acetate

C11H18O3 — CID 124744774

IUPACmethyl 2-[(3aS,4S,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]acetate
SMILESCOC(=O)C[C@@H]1CCC[C@@H]2OCC[C@@H]12
InChIInChI=1S/C11H18O3/c1-13-11(12)7-8-3-2-4-10-9(8)5-6-14-10/h8-10H,2-7H2,1H3/t8-,9-,10-/m0/s1
InChIKeyBMGZIGFBXQRKCL-GUBZILKMSA-N
MW198.26 g/mol
LogP1.75
Rot. Bonds2

About methyl 2-[(3aS,4S,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]acetate

methyl 2-[(3aS,4S,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]acetate (PubChem CID 124744774) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is methyl 2-[(3aS,4S,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3aS,4S,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]acetate
PubChem CID124744774
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Namemethyl 2-[(3aS,4S,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]acetate
SMILESCOC(=O)C[C@@H]1CCC[C@@H]2OCC[C@@H]12
InChIInChI=1S/C11H18O3/c1-13-11(12)7-8-3-2-4-10-9(8)5-6-14-10/h8-10H,2-7H2,1H3/t8-,9-,10-/m0/s1
InChIKeyBMGZIGFBXQRKCL-GUBZILKMSA-N
XLogP1.75
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 2-[(3aS,4S,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3aS,4S,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]acetate?
The IUPAC name of methyl 2-[(3aS,4S,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]acetate (CID 124744774) is methyl 2-[(3aS,4S,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]acetate.
What is the SMILES notation for methyl 2-[(3aS,4S,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]acetate?
The canonical SMILES for methyl 2-[(3aS,4S,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]acetate is COC(=O)C[C@@H]1CCC[C@@H]2OCC[C@@H]12.
What is the InChIKey of methyl 2-[(3aS,4S,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]acetate?
The InChIKey is BMGZIGFBXQRKCL-GUBZILKMSA-N. The full InChI is InChI=1S/C11H18O3/c1-13-11(12)7-8-3-2-4-10-9(8)5-6-14-10/h8-10H,2-7H2,1H3/t8-,9-,10-/m0/s1.
What are the key properties of methyl 2-[(3aS,4S,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]acetate?
methyl 2-[(3aS,4S,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]acetate has a molecular weight of 198.26 g/mol, XLogP of 1.75, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3aS,4S,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]acetate is sourced from PubChem (CID 124744774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).