methyl (3S,3aS,7aR)-3-hydroxy-2-oxo-3a,4,5,7a-tetrahydro-1-benzofuran-3-carboxylate

C10H12O5 — CID 101008082

IUPACmethyl (3S,3aS,7aR)-3-hydroxy-2-oxo-3a,4,5,7a-tetrahydro-1-benzofuran-3-carboxylate
SMILESCOC(=O)[C@]1(O)C(=O)O[C@@H]2C=CCC[C@@H]21
InChIInChI=1S/C10H12O5/c1-14-8(11)10(13)6-4-2-3-5-7(6)15-9(10)12/h3,5-7,13H,2,4H2,1H3/t6-,7+,10-/m0/s1
InChIKeyZHASXGJCDKNTBJ-PJKMHFRUSA-N
MW212.20 g/mol
LogP-0.22
Rot. Bonds1

About methyl (3S,3aS,7aR)-3-hydroxy-2-oxo-3a,4,5,7a-tetrahydro-1-benzofuran-3-carboxylate

methyl (3S,3aS,7aR)-3-hydroxy-2-oxo-3a,4,5,7a-tetrahydro-1-benzofuran-3-carboxylate (PubChem CID 101008082) has the molecular formula C10H12O5 and a molecular weight of 212.20 g/mol. Its IUPAC name is methyl (3S,3aS,7aR)-3-hydroxy-2-oxo-3a,4,5,7a-tetrahydro-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S,3aS,7aR)-3-hydroxy-2-oxo-3a,4,5,7a-tetrahydro-1-benzofuran-3-carboxylate
PubChem CID101008082
Molecular FormulaC10H12O5
Molecular Weight212.20 g/mol
Exact Mass212.07
IUPAC Namemethyl (3S,3aS,7aR)-3-hydroxy-2-oxo-3a,4,5,7a-tetrahydro-1-benzofuran-3-carboxylate
SMILESCOC(=O)[C@]1(O)C(=O)O[C@@H]2C=CCC[C@@H]21
InChIInChI=1S/C10H12O5/c1-14-8(11)10(13)6-4-2-3-5-7(6)15-9(10)12/h3,5-7,13H,2,4H2,1H3/t6-,7+,10-/m0/s1
InChIKeyZHASXGJCDKNTBJ-PJKMHFRUSA-N
XLogP-0.22
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.20
LogP ≤ 5-0.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (3S,3aS,7aR)-3-hydroxy-2-oxo-3a,4,5,7a-tetrahydro-1-benzofuran-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl (3S,3aS,9aS)-3-hydroxy-2-oxo-3a,4,5,6,7,8,9,9a-octahydrocycloocta[b]furan-3-carboxylate
CID 101008088
methyl (3R,3aR,9aR)-3-hydroxy-2-oxo-3a,4,5,6,7,8,9,9a-octahydrocycloocta[b]furan-3-carboxylate
CID 15442831
methyl N-(2-oxo-3a,4,5,7a-tetrahydro-3H-1-benzofuran-3-yl)carbamate
CID 15569863
dimethyl (3E)-3-ethylidene-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate
CID 23726844
methyl 3-cyclohex-2-en-1-yl-2-oxo-1-oxaspiro[5.5]undec-4-ene-3-carboxylate
CID 102082424
dimethyl 12-oxatricyclo[7.2.1.02,7]dodec-5-ene-11,11-dicarboxylate
CID 102368823
methyl (1R,3aR,6aR)-1-ethyl-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate
CID 102165666
methyl (3S,3aS,6aS)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-3-carboxylate
CID 102120158
methyl (3S,3aS,4aR,5aS,6aS)-3-hydroxy-5,5,6a-trimethyl-2-oxo-4,4a,5a,6-tetrahydro-3aH-cyclopropa[f][1]benzofuran-3-carboxylate
CID 10912517
(3aS,7aS)-3-propan-2-ylidene-3a,4,5,7a-tetrahydro-1-benzofuran-2-one
CID 101022900
methyl (1S,3aR,6aR)-1-[(1S)-1-iodopropyl]-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate
CID 102165669
methyl (1R,4E,6S)-6-acetyloxy-1-hydroxycyclooct-4-ene-1-carboxylate
CID 174263280

Frequently Asked Questions

What is the IUPAC name of methyl (3S,3aS,7aR)-3-hydroxy-2-oxo-3a,4,5,7a-tetrahydro-1-benzofuran-3-carboxylate?
The IUPAC name of methyl (3S,3aS,7aR)-3-hydroxy-2-oxo-3a,4,5,7a-tetrahydro-1-benzofuran-3-carboxylate (CID 101008082) is methyl (3S,3aS,7aR)-3-hydroxy-2-oxo-3a,4,5,7a-tetrahydro-1-benzofuran-3-carboxylate.
What is the SMILES notation for methyl (3S,3aS,7aR)-3-hydroxy-2-oxo-3a,4,5,7a-tetrahydro-1-benzofuran-3-carboxylate?
The canonical SMILES for methyl (3S,3aS,7aR)-3-hydroxy-2-oxo-3a,4,5,7a-tetrahydro-1-benzofuran-3-carboxylate is COC(=O)[C@]1(O)C(=O)O[C@@H]2C=CCC[C@@H]21.
What is the InChIKey of methyl (3S,3aS,7aR)-3-hydroxy-2-oxo-3a,4,5,7a-tetrahydro-1-benzofuran-3-carboxylate?
The InChIKey is ZHASXGJCDKNTBJ-PJKMHFRUSA-N. The full InChI is InChI=1S/C10H12O5/c1-14-8(11)10(13)6-4-2-3-5-7(6)15-9(10)12/h3,5-7,13H,2,4H2,1H3/t6-,7+,10-/m0/s1.
What are the key properties of methyl (3S,3aS,7aR)-3-hydroxy-2-oxo-3a,4,5,7a-tetrahydro-1-benzofuran-3-carboxylate?
methyl (3S,3aS,7aR)-3-hydroxy-2-oxo-3a,4,5,7a-tetrahydro-1-benzofuran-3-carboxylate has a molecular weight of 212.20 g/mol, XLogP of -0.22, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,3aS,7aR)-3-hydroxy-2-oxo-3a,4,5,7a-tetrahydro-1-benzofuran-3-carboxylate is sourced from PubChem (CID 101008082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).