methyl (3aR,8bS)-7-methyl-1,3-dioxo-3a,4,8a,8b-tetrahydrofuro[3,4-e][1]benzofuran-8-carboxylate

C13H12O6 — CID 10989134

IUPACmethyl (3aR,8bS)-7-methyl-1,3-dioxo-3a,4,8a,8b-tetrahydrofuro[3,4-e][1]benzofuran-8-carboxylate
SMILESCOC(=O)C1=C(C)OC2=CC[C@H]3C(=O)OC(=O)[C@H]3C21
InChIInChI=1S/C13H12O6/c1-5-8(12(15)17-2)10-7(18-5)4-3-6-9(10)13(16)19-11(6)14/h4,6,9-10H,3H2,1-2H3/t6-,9-,10?/m1/s1
InChIKeyNBIVXQVKMMDQSX-XICVRBRMSA-N
MW264.23 g/mol
LogP0.68
Rot. Bonds1

About methyl (3aR,8bS)-7-methyl-1,3-dioxo-3a,4,8a,8b-tetrahydrofuro[3,4-e][1]benzofuran-8-carboxylate

methyl (3aR,8bS)-7-methyl-1,3-dioxo-3a,4,8a,8b-tetrahydrofuro[3,4-e][1]benzofuran-8-carboxylate (PubChem CID 10989134) has the molecular formula C13H12O6 and a molecular weight of 264.23 g/mol. Its IUPAC name is methyl (3aR,8bS)-7-methyl-1,3-dioxo-3a,4,8a,8b-tetrahydrofuro[3,4-e][1]benzofuran-8-carboxylate.

Molecular Properties

Compound Namemethyl (3aR,8bS)-7-methyl-1,3-dioxo-3a,4,8a,8b-tetrahydrofuro[3,4-e][1]benzofuran-8-carboxylate
PubChem CID10989134
Molecular FormulaC13H12O6
Molecular Weight264.23 g/mol
Exact Mass264.06
IUPAC Namemethyl (3aR,8bS)-7-methyl-1,3-dioxo-3a,4,8a,8b-tetrahydrofuro[3,4-e][1]benzofuran-8-carboxylate
SMILESCOC(=O)C1=C(C)OC2=CC[C@H]3C(=O)OC(=O)[C@H]3C21
InChIInChI=1S/C13H12O6/c1-5-8(12(15)17-2)10-7(18-5)4-3-6-9(10)13(16)19-11(6)14/h4,6,9-10H,3H2,1-2H3/t6-,9-,10?/m1/s1
InChIKeyNBIVXQVKMMDQSX-XICVRBRMSA-N
XLogP0.68
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.23
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (3aR,8bS)-7-methyl-1,3-dioxo-3a,4,8a,8b-tetrahydrofuro[3,4-e][1]benzofuran-8-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Differolide
CID 196611
Glaucanic acid
CID 101306742
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
(3aS,8aS,8bS)-8b-ethenyl-3a,4,8,8a-tetrahydro-3H-furo[3,4-e][2]benzofuran-1,6-dione
CID 11830960
methyl 3-[(3aS,7aS)-3-methylidene-2,5-dioxo-3a,4-dihydro-1-benzofuran-7a-yl]propanoate
CID 102202944
5-O-tert-butyl 4-O-ethyl (3R,4R)-6-methyl-2-oxo-3-propyl-3,4-dihydropyran-4,5-dicarboxylate
CID 102596029
(3R,7E,10S)-9,10-diethyl-3-methyl-5,14-dioxatricyclo[10.3.0.03,7]pentadeca-1(12),7-diene-4,6,13,15-tetrone
CID 134864163
(3R,9S,10S)-9,10-diethyl-3-methyl-5,14-dioxatricyclo[10.3.0.03,7]pentadeca-1(12),7-diene-4,6,13,15-tetrone
CID 172014844
(3aS,4S)-4-(5-oxo-2H-furan-4-yl)-3a,4,5,6-tetrahydro-3H-2-benzofuran-1-one
CID 10966037
4-(2-Oxo-2,5-dihydro-3-furanyl)-3a,4,5,6-tetrahydro-2-benzofuran-1(3H)-one
CID 91704726
4-(5-oxo-2H-furan-4-yl)-3a,4,5,6-tetrahydro-3H-2-benzofuran-1-one
CID 573980
(7E)-9,10-diethyl-3-methyl-5,14-dioxatricyclo[10.3.0.03,7]pentadeca-1(12),7-diene-4,6,13,15-tetrone
CID 12310229

Frequently Asked Questions

What is the IUPAC name of methyl (3aR,8bS)-7-methyl-1,3-dioxo-3a,4,8a,8b-tetrahydrofuro[3,4-e][1]benzofuran-8-carboxylate?
The IUPAC name of methyl (3aR,8bS)-7-methyl-1,3-dioxo-3a,4,8a,8b-tetrahydrofuro[3,4-e][1]benzofuran-8-carboxylate (CID 10989134) is methyl (3aR,8bS)-7-methyl-1,3-dioxo-3a,4,8a,8b-tetrahydrofuro[3,4-e][1]benzofuran-8-carboxylate.
What is the SMILES notation for methyl (3aR,8bS)-7-methyl-1,3-dioxo-3a,4,8a,8b-tetrahydrofuro[3,4-e][1]benzofuran-8-carboxylate?
The canonical SMILES for methyl (3aR,8bS)-7-methyl-1,3-dioxo-3a,4,8a,8b-tetrahydrofuro[3,4-e][1]benzofuran-8-carboxylate is COC(=O)C1=C(C)OC2=CC[C@H]3C(=O)OC(=O)[C@H]3C21.
What is the InChIKey of methyl (3aR,8bS)-7-methyl-1,3-dioxo-3a,4,8a,8b-tetrahydrofuro[3,4-e][1]benzofuran-8-carboxylate?
The InChIKey is NBIVXQVKMMDQSX-XICVRBRMSA-N. The full InChI is InChI=1S/C13H12O6/c1-5-8(12(15)17-2)10-7(18-5)4-3-6-9(10)13(16)19-11(6)14/h4,6,9-10H,3H2,1-2H3/t6-,9-,10?/m1/s1.
What are the key properties of methyl (3aR,8bS)-7-methyl-1,3-dioxo-3a,4,8a,8b-tetrahydrofuro[3,4-e][1]benzofuran-8-carboxylate?
methyl (3aR,8bS)-7-methyl-1,3-dioxo-3a,4,8a,8b-tetrahydrofuro[3,4-e][1]benzofuran-8-carboxylate has a molecular weight of 264.23 g/mol, XLogP of 0.68, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,8bS)-7-methyl-1,3-dioxo-3a,4,8a,8b-tetrahydrofuro[3,4-e][1]benzofuran-8-carboxylate is sourced from PubChem (CID 10989134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).