methyl (3aS,5S,7aR)-5-methyl-7a-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,4-dioxo-3,3a,6,7-tetrahydro-1-benzofuran-5-carboxylate

C17H24O7 — CID 10593242

IUPACmethyl (3aS,5S,7aR)-5-methyl-7a-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,4-dioxo-3,3a,6,7-tetrahydro-1-benzofuran-5-carboxylate
SMILESCOC(=O)[C@@]1(C)CC[C@]2(CC(=O)OC(C)(C)C)OC(=O)C[C@@H]2C1=O
InChIInChI=1S/C17H24O7/c1-15(2,3)23-12(19)9-17-7-6-16(4,14(21)22-5)13(20)10(17)8-11(18)24-17/h10H,6-9H2,1-5H3/t10-,16+,17-/m1/s1
InChIKeySGRMSMVILUQGBR-GPNNCHTKSA-N
MW340.37 g/mol
LogP1.56
Rot. Bonds3

About methyl (3aS,5S,7aR)-5-methyl-7a-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,4-dioxo-3,3a,6,7-tetrahydro-1-benzofuran-5-carboxylate

methyl (3aS,5S,7aR)-5-methyl-7a-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,4-dioxo-3,3a,6,7-tetrahydro-1-benzofuran-5-carboxylate (PubChem CID 10593242) has the molecular formula C17H24O7 and a molecular weight of 340.37 g/mol. Its IUPAC name is methyl (3aS,5S,7aR)-5-methyl-7a-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,4-dioxo-3,3a,6,7-tetrahydro-1-benzofuran-5-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,5S,7aR)-5-methyl-7a-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,4-dioxo-3,3a,6,7-tetrahydro-1-benzofuran-5-carboxylate
PubChem CID10593242
Molecular FormulaC17H24O7
Molecular Weight340.37 g/mol
Exact Mass340.15
IUPAC Namemethyl (3aS,5S,7aR)-5-methyl-7a-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,4-dioxo-3,3a,6,7-tetrahydro-1-benzofuran-5-carboxylate
SMILESCOC(=O)[C@@]1(C)CC[C@]2(CC(=O)OC(C)(C)C)OC(=O)C[C@@H]2C1=O
InChIInChI=1S/C17H24O7/c1-15(2,3)23-12(19)9-17-7-6-16(4,14(21)22-5)13(20)10(17)8-11(18)24-17/h10H,6-9H2,1-5H3/t10-,16+,17-/m1/s1
InChIKeySGRMSMVILUQGBR-GPNNCHTKSA-N
XLogP1.56
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.37
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (3aS,5S,7aR)-5-methyl-7a-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,4-dioxo-3,3a,6,7-tetrahydro-1-benzofuran-5-carboxylate with MolForge

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Related Compounds

(1S,3S,6S,10R,12R,13R,14S,16R,19R)-3,10,12,14,16-pentamethyl-18,20-dioxatetracyclo[11.5.2.01,6.016,19]icosane-4,15,17-trione
CID 134841505
methyl (1S,3S,4S,6S,10R,12R,13R,14S,16R,19R)-3,10,12,14,16-pentamethyl-15,17-dioxo-18,20-dioxatetracyclo[11.5.2.01,6.016,19]icosane-4-carboxylate
CID 139265273
cis-diethyl (3R,4S)-3-acetyl-4-hydroxy-4-methylcyclohexane-1,1-dicarboxylate
CID 15438724
methyl (1S,3S,4R)-4-hydroxy-3-(2-methoxy-2-oxoethyl)-1-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxocyclohexane-1-carboxylate
CID 10499519
methyl (3S,3aS,7aS)-3-acetyl-4-formyl-3a,5-dimethyl-2-oxo-4,6,7,7a-tetrahydro-3H-1-benzofuran-5-carboxylate
CID 10827762
methyl 2-[(3aR,4S,7aS)-3a,4,7,7-tetramethyl-2,5-dioxo-6,7a-dihydro-3H-1-benzofuran-4-yl]acetate
CID 10924004
cis-dimethyl (3R,4S)-3-acetyl-4-hydroxy-4-methylcyclohexane-1,1-dicarboxylate
CID 11119208
diethyl (3aR,7aS)-1,1-dimethyl-3,3a,4,6,7,7a-hexahydro-2-benzofuran-5,5-dicarboxylate
CID 11220243
methyl 3-[(3aR,5S,7aR)-5,7a-dimethyl-2,4-dioxo-3,5,6,7-tetrahydro-1-benzofuran-3a-yl]propanoate
CID 23253647
Dimethyl 3-acetyl-4-hydroxy-4-methylcyclohexane-1,1-dicarboxylate
CID 57337400
Ethyl 6-acetyl-1-methyl-3-oxo-2-oxabicyclo[2.2.2]octane-4-carboxylate
CID 134120145

Frequently Asked Questions

What is the IUPAC name of methyl (3aS,5S,7aR)-5-methyl-7a-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,4-dioxo-3,3a,6,7-tetrahydro-1-benzofuran-5-carboxylate?
The IUPAC name of methyl (3aS,5S,7aR)-5-methyl-7a-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,4-dioxo-3,3a,6,7-tetrahydro-1-benzofuran-5-carboxylate (CID 10593242) is methyl (3aS,5S,7aR)-5-methyl-7a-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,4-dioxo-3,3a,6,7-tetrahydro-1-benzofuran-5-carboxylate.
What is the SMILES notation for methyl (3aS,5S,7aR)-5-methyl-7a-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,4-dioxo-3,3a,6,7-tetrahydro-1-benzofuran-5-carboxylate?
The canonical SMILES for methyl (3aS,5S,7aR)-5-methyl-7a-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,4-dioxo-3,3a,6,7-tetrahydro-1-benzofuran-5-carboxylate is COC(=O)[C@@]1(C)CC[C@]2(CC(=O)OC(C)(C)C)OC(=O)C[C@@H]2C1=O.
What is the InChIKey of methyl (3aS,5S,7aR)-5-methyl-7a-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,4-dioxo-3,3a,6,7-tetrahydro-1-benzofuran-5-carboxylate?
The InChIKey is SGRMSMVILUQGBR-GPNNCHTKSA-N. The full InChI is InChI=1S/C17H24O7/c1-15(2,3)23-12(19)9-17-7-6-16(4,14(21)22-5)13(20)10(17)8-11(18)24-17/h10H,6-9H2,1-5H3/t10-,16+,17-/m1/s1.
What are the key properties of methyl (3aS,5S,7aR)-5-methyl-7a-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,4-dioxo-3,3a,6,7-tetrahydro-1-benzofuran-5-carboxylate?
methyl (3aS,5S,7aR)-5-methyl-7a-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,4-dioxo-3,3a,6,7-tetrahydro-1-benzofuran-5-carboxylate has a molecular weight of 340.37 g/mol, XLogP of 1.56, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,5S,7aR)-5-methyl-7a-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,4-dioxo-3,3a,6,7-tetrahydro-1-benzofuran-5-carboxylate is sourced from PubChem (CID 10593242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).