methyl (3aS,8aR,8bR)-7-(2-methoxy-2-oxoethyl)-1,3-dioxo-3a,4,8a,8b-tetrahydrofuro[3,4-e][1]benzofuran-8-carboxylate

C15H14O8 — CID 102576860

IUPACmethyl (3aS,8aR,8bR)-7-(2-methoxy-2-oxoethyl)-1,3-dioxo-3a,4,8a,8b-tetrahydrofuro[3,4-e][1]benzofuran-8-carboxylate
SMILESCOC(=O)CC1=C(C(=O)OC)[C@@H]2C(=CC[C@@H]3C(=O)OC(=O)[C@H]23)O1
InChIInChI=1S/C15H14O8/c1-20-9(16)5-8-12(14(18)21-2)11-7(22-8)4-3-6-10(11)15(19)23-13(6)17/h4,6,10-11H,3,5H2,1-2H3/t6-,10-,11+/m0/s1
InChIKeyDYPNBEDVMBBKPP-NRZXQICZSA-N
MW322.27 g/mol
LogP0.23
Rot. Bonds3

About methyl (3aS,8aR,8bR)-7-(2-methoxy-2-oxoethyl)-1,3-dioxo-3a,4,8a,8b-tetrahydrofuro[3,4-e][1]benzofuran-8-carboxylate

methyl (3aS,8aR,8bR)-7-(2-methoxy-2-oxoethyl)-1,3-dioxo-3a,4,8a,8b-tetrahydrofuro[3,4-e][1]benzofuran-8-carboxylate (PubChem CID 102576860) has the molecular formula C15H14O8 and a molecular weight of 322.27 g/mol. Its IUPAC name is methyl (3aS,8aR,8bR)-7-(2-methoxy-2-oxoethyl)-1,3-dioxo-3a,4,8a,8b-tetrahydrofuro[3,4-e][1]benzofuran-8-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,8aR,8bR)-7-(2-methoxy-2-oxoethyl)-1,3-dioxo-3a,4,8a,8b-tetrahydrofuro[3,4-e][1]benzofuran-8-carboxylate
PubChem CID102576860
Molecular FormulaC15H14O8
Molecular Weight322.27 g/mol
Exact Mass322.07
IUPAC Namemethyl (3aS,8aR,8bR)-7-(2-methoxy-2-oxoethyl)-1,3-dioxo-3a,4,8a,8b-tetrahydrofuro[3,4-e][1]benzofuran-8-carboxylate
SMILESCOC(=O)CC1=C(C(=O)OC)[C@@H]2C(=CC[C@@H]3C(=O)OC(=O)[C@H]23)O1
InChIInChI=1S/C15H14O8/c1-20-9(16)5-8-12(14(18)21-2)11-7(22-8)4-3-6-10(11)15(19)23-13(6)17/h4,6,10-11H,3,5H2,1-2H3/t6-,10-,11+/m0/s1
InChIKeyDYPNBEDVMBBKPP-NRZXQICZSA-N
XLogP0.23
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.27
LogP ≤ 50.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl (3aS,8aR,8bR)-7-(2-methoxy-2-oxoethyl)-1,3-dioxo-3a,4,8a,8b-tetrahydrofuro[3,4-e][1]benzofuran-8-carboxylate with MolForge

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Related Compounds

methyl (1R,15R,16S)-10-methyl-2,8-dioxo-3,7,11-trioxatricyclo[7.6.1.012,16]hexadeca-9,12-diene-15-carboxylate
CID 11141805
8-Ethyl-4a,7a,8,8a-tetrahydrofuro[3,4-f][2]benzofuran-1,3,5,7-tetrone
CID 126736029
4,6-dimethyl-4-(4-methyl-2,5-dioxofuran-3-yl)-5,7a-dihydro-3aH-2-benzofuran-1,3-dione
CID 138477939
dimethyl (3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-2-benzofuran-4,5-dicarboxylate
CID 10563794
methyl (3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-2-benzofuran-5-carboxylate
CID 10703630
Dimethyl 2-methyl-3a,4,5,6-tetrahydro-1-benzofuran-3,4-dicarboxylate
CID 10890380
methyl (3aR,8bS)-7-methyl-1,3-dioxo-3a,4,8a,8b-tetrahydrofuro[3,4-e][1]benzofuran-8-carboxylate
CID 10989134
Methyl 1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2-benzofuran-5-carboxylate
CID 12449284
tetramethyl (1R,4S,5R,6S)-7-oxabicyclo[2.2.1]hept-2-ene-2,3,5,6-tetracarboxylate
CID 21578372
Methyl 3,5,9-trioxo-4,8-dioxatricyclo[5.2.2.02,6]undec-10-ene-11-carboxylate
CID 71675997
dimethyl (4R)-2-methyl-3a,4,5,6-tetrahydro-1-benzofuran-3,4-dicarboxylate
CID 101214745
Dimethyl 1-oxo-3,3a,5,6-tetrahydro-2-benzofuran-4,4-dicarboxylate
CID 101467430

Frequently Asked Questions

What is the IUPAC name of methyl (3aS,8aR,8bR)-7-(2-methoxy-2-oxoethyl)-1,3-dioxo-3a,4,8a,8b-tetrahydrofuro[3,4-e][1]benzofuran-8-carboxylate?
The IUPAC name of methyl (3aS,8aR,8bR)-7-(2-methoxy-2-oxoethyl)-1,3-dioxo-3a,4,8a,8b-tetrahydrofuro[3,4-e][1]benzofuran-8-carboxylate (CID 102576860) is methyl (3aS,8aR,8bR)-7-(2-methoxy-2-oxoethyl)-1,3-dioxo-3a,4,8a,8b-tetrahydrofuro[3,4-e][1]benzofuran-8-carboxylate.
What is the SMILES notation for methyl (3aS,8aR,8bR)-7-(2-methoxy-2-oxoethyl)-1,3-dioxo-3a,4,8a,8b-tetrahydrofuro[3,4-e][1]benzofuran-8-carboxylate?
The canonical SMILES for methyl (3aS,8aR,8bR)-7-(2-methoxy-2-oxoethyl)-1,3-dioxo-3a,4,8a,8b-tetrahydrofuro[3,4-e][1]benzofuran-8-carboxylate is COC(=O)CC1=C(C(=O)OC)[C@@H]2C(=CC[C@@H]3C(=O)OC(=O)[C@H]23)O1.
What is the InChIKey of methyl (3aS,8aR,8bR)-7-(2-methoxy-2-oxoethyl)-1,3-dioxo-3a,4,8a,8b-tetrahydrofuro[3,4-e][1]benzofuran-8-carboxylate?
The InChIKey is DYPNBEDVMBBKPP-NRZXQICZSA-N. The full InChI is InChI=1S/C15H14O8/c1-20-9(16)5-8-12(14(18)21-2)11-7(22-8)4-3-6-10(11)15(19)23-13(6)17/h4,6,10-11H,3,5H2,1-2H3/t6-,10-,11+/m0/s1.
What are the key properties of methyl (3aS,8aR,8bR)-7-(2-methoxy-2-oxoethyl)-1,3-dioxo-3a,4,8a,8b-tetrahydrofuro[3,4-e][1]benzofuran-8-carboxylate?
methyl (3aS,8aR,8bR)-7-(2-methoxy-2-oxoethyl)-1,3-dioxo-3a,4,8a,8b-tetrahydrofuro[3,4-e][1]benzofuran-8-carboxylate has a molecular weight of 322.27 g/mol, XLogP of 0.23, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,8aR,8bR)-7-(2-methoxy-2-oxoethyl)-1,3-dioxo-3a,4,8a,8b-tetrahydrofuro[3,4-e][1]benzofuran-8-carboxylate is sourced from PubChem (CID 102576860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).