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

C10H10O5 — CID 10703630

IUPACmethyl (3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-2-benzofuran-5-carboxylate
SMILESCOC(=O)C1=CC[C@H]2C(=O)OC(=O)[C@H]2C1
InChIInChI=1S/C10H10O5/c1-14-8(11)5-2-3-6-7(4-5)10(13)15-9(6)12/h2,6-7H,3-4H2,1H3/t6-,7+/m1/s1
InChIKeyMOXFYKOSUKCXRW-RQJHMYQMSA-N
MW210.18 g/mol
LogP0.20
Rot. Bonds1

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

methyl (3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-2-benzofuran-5-carboxylate (PubChem CID 10703630) has the molecular formula C10H10O5 and a molecular weight of 210.18 g/mol. Its IUPAC name is methyl (3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-2-benzofuran-5-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-2-benzofuran-5-carboxylate
PubChem CID10703630
Molecular FormulaC10H10O5
Molecular Weight210.18 g/mol
Exact Mass210.05
IUPAC Namemethyl (3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-2-benzofuran-5-carboxylate
SMILESCOC(=O)C1=CC[C@H]2C(=O)OC(=O)[C@H]2C1
InChIInChI=1S/C10H10O5/c1-14-8(11)5-2-3-6-7(4-5)10(13)15-9(6)12/h2,6-7H,3-4H2,1H3/t6-,7+/m1/s1
InChIKeyMOXFYKOSUKCXRW-RQJHMYQMSA-N
XLogP0.20
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.18
LogP ≤ 50.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

3a,4,5,6-Tetrahydro-2-benzofuran-1,3-dione
CID 13321638
Aspergide
CID 139590553
Differolide
CID 196611
Methyl-5,6-dihydro-4h-isobenzofuran-1,3-dione
CID 54116534
Glaucanic acid
CID 101306742
triethyl (1R,2R)-cyclopent-3-ene-1,2,3-tricarboxylate
CID 10334056
triethyl (1S,2R)-cyclopent-3-ene-1,2,3-tricarboxylate
CID 25128428
Dimethyl cyclohex-3-ene-1,3-dicarboxylate
CID 20287225
Ethyl 4,4,6-trimethyl-1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2-benzofuran-5-carboxylate
CID 363374
(1r,5r,6r)-6-Fluorobicyclo[3.1.0]hex-2-en-2,6-dicarboxylic acid diethyl ester
CID 11481898
5-Methyl-tetrahydroisobenzofuran-1,3-dione
CID 22445707
(3aS,8aS,8bS)-8b-ethenyl-3a,4,8,8a-tetrahydro-3H-furo[3,4-e][2]benzofuran-1,6-dione
CID 11830960

Frequently Asked Questions

What is the IUPAC name of methyl (3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-2-benzofuran-5-carboxylate?
The IUPAC name of methyl (3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-2-benzofuran-5-carboxylate (CID 10703630) is methyl (3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-2-benzofuran-5-carboxylate.
What is the SMILES notation for methyl (3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-2-benzofuran-5-carboxylate?
The canonical SMILES for methyl (3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-2-benzofuran-5-carboxylate is COC(=O)C1=CC[C@H]2C(=O)OC(=O)[C@H]2C1.
What is the InChIKey of methyl (3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-2-benzofuran-5-carboxylate?
The InChIKey is MOXFYKOSUKCXRW-RQJHMYQMSA-N. The full InChI is InChI=1S/C10H10O5/c1-14-8(11)5-2-3-6-7(4-5)10(13)15-9(6)12/h2,6-7H,3-4H2,1H3/t6-,7+/m1/s1.
What are the key properties of methyl (3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-2-benzofuran-5-carboxylate?
methyl (3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-2-benzofuran-5-carboxylate has a molecular weight of 210.18 g/mol, XLogP of 0.20, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-2-benzofuran-5-carboxylate is sourced from PubChem (CID 10703630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).