methyl (3aR,4S,5S,7aR)-5-[(1S)-1-hydroxyethyl]-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate

C12H16O5 — CID 102398079

IUPACmethyl (3aR,4S,5S,7aR)-5-[(1S)-1-hydroxyethyl]-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate
SMILESCOC(=O)[C@H]1[C@@H]([C@H](C)O)C=C[C@H]2COC(=O)[C@@H]12
InChIInChI=1S/C12H16O5/c1-6(13)8-4-3-7-5-17-12(15)9(7)10(8)11(14)16-2/h3-4,6-10,13H,5H2,1-2H3/t6-,7-,8+,9+,10-/m0/s1
InChIKeyDWGXJZDPMXDKHD-OEZYJKACSA-N
MW240.25 g/mol
LogP0.13
Rot. Bonds2

About methyl (3aR,4S,5S,7aR)-5-[(1S)-1-hydroxyethyl]-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate

methyl (3aR,4S,5S,7aR)-5-[(1S)-1-hydroxyethyl]-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate (PubChem CID 102398079) has the molecular formula C12H16O5 and a molecular weight of 240.25 g/mol. Its IUPAC name is methyl (3aR,4S,5S,7aR)-5-[(1S)-1-hydroxyethyl]-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate.

Molecular Properties

Compound Namemethyl (3aR,4S,5S,7aR)-5-[(1S)-1-hydroxyethyl]-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate
PubChem CID102398079
Molecular FormulaC12H16O5
Molecular Weight240.25 g/mol
Exact Mass240.10
IUPAC Namemethyl (3aR,4S,5S,7aR)-5-[(1S)-1-hydroxyethyl]-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate
SMILESCOC(=O)[C@H]1[C@@H]([C@H](C)O)C=C[C@H]2COC(=O)[C@@H]12
InChIInChI=1S/C12H16O5/c1-6(13)8-4-3-7-5-17-12(15)9(7)10(8)11(14)16-2/h3-4,6-10,13H,5H2,1-2H3/t6-,7-,8+,9+,10-/m0/s1
InChIKeyDWGXJZDPMXDKHD-OEZYJKACSA-N
XLogP0.13
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 50.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (3aR,4S,5R,7aS)-3-oxo-5-propan-2-yl-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate
CID 11184006
methyl (3aR,4S,7aS)-5-[(1S,2R)-1,2-dihydroxy-3-iodopropyl]-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate
CID 134889469
dimethyl (3aS,4R,5R,7aS)-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4,5-dicarboxylate
CID 11230543
methyl (3aR,4S,5R,7aS)-5-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-tri(propan-2-yl)silyloxymethyl]-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate
CID 101114502
methyl (3aS,4R,5R,7aS)-3-oxo-5-[(1E,3E)-penta-1,3-dienyl]-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate
CID 11254028
methyl (3aS,4R,5R,7aR)-5-[(1S)-2,2-diphenylcyclopropyl]-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate
CID 101436710
dimethyl (1S,4R)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 11020143
dimethyl (1R,2S,3S,4R)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 98044884
dimethyl bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate;methane
CID 159731557
methyl (1S,2S,3S,4R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 51014980
(2R,3R)-3-methoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 59710721
methyl (1R,2S,3S,4S)-3-methoxybicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 102130412

Frequently Asked Questions

What is the IUPAC name of methyl (3aR,4S,5S,7aR)-5-[(1S)-1-hydroxyethyl]-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate?
The IUPAC name of methyl (3aR,4S,5S,7aR)-5-[(1S)-1-hydroxyethyl]-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate (CID 102398079) is methyl (3aR,4S,5S,7aR)-5-[(1S)-1-hydroxyethyl]-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate.
What is the SMILES notation for methyl (3aR,4S,5S,7aR)-5-[(1S)-1-hydroxyethyl]-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate?
The canonical SMILES for methyl (3aR,4S,5S,7aR)-5-[(1S)-1-hydroxyethyl]-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate is COC(=O)[C@H]1[C@@H]([C@H](C)O)C=C[C@H]2COC(=O)[C@@H]12.
What is the InChIKey of methyl (3aR,4S,5S,7aR)-5-[(1S)-1-hydroxyethyl]-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate?
The InChIKey is DWGXJZDPMXDKHD-OEZYJKACSA-N. The full InChI is InChI=1S/C12H16O5/c1-6(13)8-4-3-7-5-17-12(15)9(7)10(8)11(14)16-2/h3-4,6-10,13H,5H2,1-2H3/t6-,7-,8+,9+,10-/m0/s1.
What are the key properties of methyl (3aR,4S,5S,7aR)-5-[(1S)-1-hydroxyethyl]-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate?
methyl (3aR,4S,5S,7aR)-5-[(1S)-1-hydroxyethyl]-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate has a molecular weight of 240.25 g/mol, XLogP of 0.13, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,4S,5S,7aR)-5-[(1S)-1-hydroxyethyl]-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate is sourced from PubChem (CID 102398079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).