methyl (3S,3aS,5aR,7R,8aR,8bS)-3-methoxy-3,4-dimethyl-8-oxo-3a,5a,6,7,8a,8b-hexahydro-1H-cyclopenta[e][2]benzofuran-7-carboxylate

C16H22O5 — CID 102072075

IUPACmethyl (3S,3aS,5aR,7R,8aR,8bS)-3-methoxy-3,4-dimethyl-8-oxo-3a,5a,6,7,8a,8b-hexahydro-1H-cyclopenta[e][2]benzofuran-7-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H]2C=C(C)[C@@H]3[C@@H](CO[C@]3(C)OC)[C@@H]2C1=O
InChIInChI=1S/C16H22O5/c1-8-5-9-6-10(15(18)19-3)14(17)12(9)11-7-21-16(2,20-4)13(8)11/h5,9-13H,6-7H2,1-4H3/t9-,10+,11-,12+,13+,16-/m0/s1
InChIKeyUPGRNGQTABGMQQ-WRBUKDQESA-N
MW294.35 g/mol
LogP1.57
Rot. Bonds2

About methyl (3S,3aS,5aR,7R,8aR,8bS)-3-methoxy-3,4-dimethyl-8-oxo-3a,5a,6,7,8a,8b-hexahydro-1H-cyclopenta[e][2]benzofuran-7-carboxylate

methyl (3S,3aS,5aR,7R,8aR,8bS)-3-methoxy-3,4-dimethyl-8-oxo-3a,5a,6,7,8a,8b-hexahydro-1H-cyclopenta[e][2]benzofuran-7-carboxylate (PubChem CID 102072075) has the molecular formula C16H22O5 and a molecular weight of 294.35 g/mol. Its IUPAC name is methyl (3S,3aS,5aR,7R,8aR,8bS)-3-methoxy-3,4-dimethyl-8-oxo-3a,5a,6,7,8a,8b-hexahydro-1H-cyclopenta[e][2]benzofuran-7-carboxylate.

Molecular Properties

Compound Namemethyl (3S,3aS,5aR,7R,8aR,8bS)-3-methoxy-3,4-dimethyl-8-oxo-3a,5a,6,7,8a,8b-hexahydro-1H-cyclopenta[e][2]benzofuran-7-carboxylate
PubChem CID102072075
Molecular FormulaC16H22O5
Molecular Weight294.35 g/mol
Exact Mass294.15
IUPAC Namemethyl (3S,3aS,5aR,7R,8aR,8bS)-3-methoxy-3,4-dimethyl-8-oxo-3a,5a,6,7,8a,8b-hexahydro-1H-cyclopenta[e][2]benzofuran-7-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H]2C=C(C)[C@@H]3[C@@H](CO[C@]3(C)OC)[C@@H]2C1=O
InChIInChI=1S/C16H22O5/c1-8-5-9-6-10(15(18)19-3)14(17)12(9)11-7-21-16(2,20-4)13(8)11/h5,9-13H,6-7H2,1-4H3/t9-,10+,11-,12+,13+,16-/m0/s1
InChIKeyUPGRNGQTABGMQQ-WRBUKDQESA-N
XLogP1.57
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 51.57
H-Bond Donors ≤ 50
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,5aR,7R,8aR,8bS)-3-methoxy-3,4-dimethyl-8-oxo-3a,5a,6,7,8a,8b-hexahydro-1H-cyclopenta[e][2]benzofuran-7-carboxylate with MolForge

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Related Compounds

5'-Methylspiro[1,3-dioxolane-2,10'-4-oxatricyclo[10.2.1.02,11]pentadec-13-ene]-3',8'-dione
CID 134975386
Bis(1-ethoxyethyl) bicyclo[2.2.1]hept-1(6)-ene-2,3-dicarboxylate
CID 69912375
Ethyl 3-oxo-2-(5,5,6-trimethyl-2-bicyclo[2.2.1]hept-2-enyl)butanoate
CID 91321301
methyl 3-oxo-4-[(8R,9R)-9-[(Z)-pent-2-enyl]-1,4-dioxaspiro[4.4]nonan-8-yl]butanoate
CID 10710091
[(1S,2R,4'S,7S,7aR)-4',7,7a-trimethyl-2',5,5'-trioxospiro[1,3,6,7-tetrahydroindene-2,3'-oxolane]-1-yl] acetate
CID 102502393
[(1S)-4',7,7a-trimethyl-2',5,5'-trioxospiro[1,3,6,7-tetrahydroindene-2,3'-oxolane]-1-yl] acetate
CID 122393000
[(1S,2R,7S,7aR)-4',7,7a-trimethyl-2',5,5'-trioxospiro[1,3,6,7-tetrahydroindene-2,3'-oxolane]-1-yl] acetate
CID 132554804

Frequently Asked Questions

What is the IUPAC name of methyl (3S,3aS,5aR,7R,8aR,8bS)-3-methoxy-3,4-dimethyl-8-oxo-3a,5a,6,7,8a,8b-hexahydro-1H-cyclopenta[e][2]benzofuran-7-carboxylate?
The IUPAC name of methyl (3S,3aS,5aR,7R,8aR,8bS)-3-methoxy-3,4-dimethyl-8-oxo-3a,5a,6,7,8a,8b-hexahydro-1H-cyclopenta[e][2]benzofuran-7-carboxylate (CID 102072075) is methyl (3S,3aS,5aR,7R,8aR,8bS)-3-methoxy-3,4-dimethyl-8-oxo-3a,5a,6,7,8a,8b-hexahydro-1H-cyclopenta[e][2]benzofuran-7-carboxylate.
What is the SMILES notation for methyl (3S,3aS,5aR,7R,8aR,8bS)-3-methoxy-3,4-dimethyl-8-oxo-3a,5a,6,7,8a,8b-hexahydro-1H-cyclopenta[e][2]benzofuran-7-carboxylate?
The canonical SMILES for methyl (3S,3aS,5aR,7R,8aR,8bS)-3-methoxy-3,4-dimethyl-8-oxo-3a,5a,6,7,8a,8b-hexahydro-1H-cyclopenta[e][2]benzofuran-7-carboxylate is COC(=O)[C@@H]1C[C@@H]2C=C(C)[C@@H]3[C@@H](CO[C@]3(C)OC)[C@@H]2C1=O.
What is the InChIKey of methyl (3S,3aS,5aR,7R,8aR,8bS)-3-methoxy-3,4-dimethyl-8-oxo-3a,5a,6,7,8a,8b-hexahydro-1H-cyclopenta[e][2]benzofuran-7-carboxylate?
The InChIKey is UPGRNGQTABGMQQ-WRBUKDQESA-N. The full InChI is InChI=1S/C16H22O5/c1-8-5-9-6-10(15(18)19-3)14(17)12(9)11-7-21-16(2,20-4)13(8)11/h5,9-13H,6-7H2,1-4H3/t9-,10+,11-,12+,13+,16-/m0/s1.
What are the key properties of methyl (3S,3aS,5aR,7R,8aR,8bS)-3-methoxy-3,4-dimethyl-8-oxo-3a,5a,6,7,8a,8b-hexahydro-1H-cyclopenta[e][2]benzofuran-7-carboxylate?
methyl (3S,3aS,5aR,7R,8aR,8bS)-3-methoxy-3,4-dimethyl-8-oxo-3a,5a,6,7,8a,8b-hexahydro-1H-cyclopenta[e][2]benzofuran-7-carboxylate has a molecular weight of 294.35 g/mol, XLogP of 1.57, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,3aS,5aR,7R,8aR,8bS)-3-methoxy-3,4-dimethyl-8-oxo-3a,5a,6,7,8a,8b-hexahydro-1H-cyclopenta[e][2]benzofuran-7-carboxylate is sourced from PubChem (CID 102072075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).