methyl 3-[(3aS,7aR)-3,5-dioxo-3a,4-dihydro-1-benzofuran-7a-yl]propanoate

C12H14O5 — CID 101399372

IUPACmethyl 3-[(3aS,7aR)-3,5-dioxo-3a,4-dihydro-1-benzofuran-7a-yl]propanoate
SMILESCOC(=O)CC[C@@]12C=CC(=O)C[C@@H]1C(=O)CO2
InChIInChI=1S/C12H14O5/c1-16-11(15)3-5-12-4-2-8(13)6-9(12)10(14)7-17-12/h2,4,9H,3,5-7H2,1H3/t9-,12+/m1/s1
InChIKeyIBNRPEWCIAKBSP-SKDRFNHKSA-N
MW238.24 g/mol
LogP0.42
Rot. Bonds3

About methyl 3-[(3aS,7aR)-3,5-dioxo-3a,4-dihydro-1-benzofuran-7a-yl]propanoate

methyl 3-[(3aS,7aR)-3,5-dioxo-3a,4-dihydro-1-benzofuran-7a-yl]propanoate (PubChem CID 101399372) has the molecular formula C12H14O5 and a molecular weight of 238.24 g/mol. Its IUPAC name is methyl 3-[(3aS,7aR)-3,5-dioxo-3a,4-dihydro-1-benzofuran-7a-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(3aS,7aR)-3,5-dioxo-3a,4-dihydro-1-benzofuran-7a-yl]propanoate
PubChem CID101399372
Molecular FormulaC12H14O5
Molecular Weight238.24 g/mol
Exact Mass238.08
IUPAC Namemethyl 3-[(3aS,7aR)-3,5-dioxo-3a,4-dihydro-1-benzofuran-7a-yl]propanoate
SMILESCOC(=O)CC[C@@]12C=CC(=O)C[C@@H]1C(=O)CO2
InChIInChI=1S/C12H14O5/c1-16-11(15)3-5-12-4-2-8(13)6-9(12)10(14)7-17-12/h2,4,9H,3,5-7H2,1H3/t9-,12+/m1/s1
InChIKeyIBNRPEWCIAKBSP-SKDRFNHKSA-N
XLogP0.42
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 50.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3aS,7aR)-3,5-dioxo-3a,4-dihydro-1-benzofuran-7a-yl]propanoate?
The IUPAC name of methyl 3-[(3aS,7aR)-3,5-dioxo-3a,4-dihydro-1-benzofuran-7a-yl]propanoate (CID 101399372) is methyl 3-[(3aS,7aR)-3,5-dioxo-3a,4-dihydro-1-benzofuran-7a-yl]propanoate.
What is the SMILES notation for methyl 3-[(3aS,7aR)-3,5-dioxo-3a,4-dihydro-1-benzofuran-7a-yl]propanoate?
The canonical SMILES for methyl 3-[(3aS,7aR)-3,5-dioxo-3a,4-dihydro-1-benzofuran-7a-yl]propanoate is COC(=O)CC[C@@]12C=CC(=O)C[C@@H]1C(=O)CO2.
What is the InChIKey of methyl 3-[(3aS,7aR)-3,5-dioxo-3a,4-dihydro-1-benzofuran-7a-yl]propanoate?
The InChIKey is IBNRPEWCIAKBSP-SKDRFNHKSA-N. The full InChI is InChI=1S/C12H14O5/c1-16-11(15)3-5-12-4-2-8(13)6-9(12)10(14)7-17-12/h2,4,9H,3,5-7H2,1H3/t9-,12+/m1/s1.
What are the key properties of methyl 3-[(3aS,7aR)-3,5-dioxo-3a,4-dihydro-1-benzofuran-7a-yl]propanoate?
methyl 3-[(3aS,7aR)-3,5-dioxo-3a,4-dihydro-1-benzofuran-7a-yl]propanoate has a molecular weight of 238.24 g/mol, XLogP of 0.42, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3aS,7aR)-3,5-dioxo-3a,4-dihydro-1-benzofuran-7a-yl]propanoate is sourced from PubChem (CID 101399372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).