dimethyl (2S)-2-[(3aS)-3-oxo-3a-propyl-1,4,5,6-tetrahydro-2-benzofuran-1-yl]butanedioate

C17H24O6 — CID 170720120

IUPACdimethyl (2S)-2-[(3aS)-3-oxo-3a-propyl-1,4,5,6-tetrahydro-2-benzofuran-1-yl]butanedioate
SMILESCCC[C@]12CCCC=C1C([C@H](CC(=O)OC)C(=O)OC)OC2=O
InChIInChI=1S/C17H24O6/c1-4-8-17-9-6-5-7-12(17)14(23-16(17)20)11(15(19)22-3)10-13(18)21-2/h7,11,14H,4-6,8-10H2,1-3H3/t11-,14?,17-/m0/s1
InChIKeyGUPPOUAGPLFBNT-ZHGNSCJRSA-N
MW324.37 g/mol
LogP2.16
Rot. Bonds6

About dimethyl (2S)-2-[(3aS)-3-oxo-3a-propyl-1,4,5,6-tetrahydro-2-benzofuran-1-yl]butanedioate

dimethyl (2S)-2-[(3aS)-3-oxo-3a-propyl-1,4,5,6-tetrahydro-2-benzofuran-1-yl]butanedioate (PubChem CID 170720120) has the molecular formula C17H24O6 and a molecular weight of 324.37 g/mol. Its IUPAC name is dimethyl (2S)-2-[(3aS)-3-oxo-3a-propyl-1,4,5,6-tetrahydro-2-benzofuran-1-yl]butanedioate.

Molecular Properties

Compound Namedimethyl (2S)-2-[(3aS)-3-oxo-3a-propyl-1,4,5,6-tetrahydro-2-benzofuran-1-yl]butanedioate
PubChem CID170720120
Molecular FormulaC17H24O6
Molecular Weight324.37 g/mol
Exact Mass324.16
IUPAC Namedimethyl (2S)-2-[(3aS)-3-oxo-3a-propyl-1,4,5,6-tetrahydro-2-benzofuran-1-yl]butanedioate
SMILESCCC[C@]12CCCC=C1C([C@H](CC(=O)OC)C(=O)OC)OC2=O
InChIInChI=1S/C17H24O6/c1-4-8-17-9-6-5-7-12(17)14(23-16(17)20)11(15(19)22-3)10-13(18)21-2/h7,11,14H,4-6,8-10H2,1-3H3/t11-,14?,17-/m0/s1
InChIKeyGUPPOUAGPLFBNT-ZHGNSCJRSA-N
XLogP2.16
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.37
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl (2S)-2-[(3aS)-3-oxo-3a-propyl-1,4,5,6-tetrahydro-2-benzofuran-1-yl]butanedioate?
The IUPAC name of dimethyl (2S)-2-[(3aS)-3-oxo-3a-propyl-1,4,5,6-tetrahydro-2-benzofuran-1-yl]butanedioate (CID 170720120) is dimethyl (2S)-2-[(3aS)-3-oxo-3a-propyl-1,4,5,6-tetrahydro-2-benzofuran-1-yl]butanedioate.
What is the SMILES notation for dimethyl (2S)-2-[(3aS)-3-oxo-3a-propyl-1,4,5,6-tetrahydro-2-benzofuran-1-yl]butanedioate?
The canonical SMILES for dimethyl (2S)-2-[(3aS)-3-oxo-3a-propyl-1,4,5,6-tetrahydro-2-benzofuran-1-yl]butanedioate is CCC[C@]12CCCC=C1C([C@H](CC(=O)OC)C(=O)OC)OC2=O.
What is the InChIKey of dimethyl (2S)-2-[(3aS)-3-oxo-3a-propyl-1,4,5,6-tetrahydro-2-benzofuran-1-yl]butanedioate?
The InChIKey is GUPPOUAGPLFBNT-ZHGNSCJRSA-N. The full InChI is InChI=1S/C17H24O6/c1-4-8-17-9-6-5-7-12(17)14(23-16(17)20)11(15(19)22-3)10-13(18)21-2/h7,11,14H,4-6,8-10H2,1-3H3/t11-,14?,17-/m0/s1.
What are the key properties of dimethyl (2S)-2-[(3aS)-3-oxo-3a-propyl-1,4,5,6-tetrahydro-2-benzofuran-1-yl]butanedioate?
dimethyl (2S)-2-[(3aS)-3-oxo-3a-propyl-1,4,5,6-tetrahydro-2-benzofuran-1-yl]butanedioate has a molecular weight of 324.37 g/mol, XLogP of 2.16, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S)-2-[(3aS)-3-oxo-3a-propyl-1,4,5,6-tetrahydro-2-benzofuran-1-yl]butanedioate is sourced from PubChem (CID 170720120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).