(4aS,5aS,6aR,6bS)-3-(Hydroxymethyl)-6b-methyl-5-methylene-4a,5,5a,6,6a,6b-hexahydrocyclopropa[2,3]indeno[5,6-b]furan-2(4H)-one | C15H16O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)53QY
FormulaC15H16O3
IUPAC InChI Key
JIAZAZPRSFTUJT-ZBTLEPIDSA-N
IUPAC InChI
InChI=1S/C15H16O3/c1-7-8-3-12(8)15(2)5-13-9(4-11(7)15)10(6-16)14(17)18-13/h5,8,11-12,16H,1,3-4,6H2,2H3/t8-,11+,12-,15-/m1/s1
IUPAC Name
Common Name(4aS,5aS,6aR,6bS)-3-(Hydroxymethyl)-6b-methyl-5-methylene-4a,5,5a,6,6a,6b-hexahydrocyclopropa[2,3]indeno[5,6-b]furan-2(4H)-one
Canonical SMILES (Daylight)
OCC1=C2C[C@H]3C(=C)[C@@H]4[C@H]([C@@]3(C=C2OC1=O)C)C4
Number of atoms34
Net Charge0
Forcefieldmultiple
Molecule ID298796
ChemSpider ID58132962
ChEMBL ID 3314203
Visibility Public
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NMR Parameters

1H NMR Spectrum

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Processing Information

QM Processing Stage

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Processing Stage Template Semi-Empirical QM (QM0) DFT QM (QM1) DFT Hessian QM (QM2)
Calculation None Energy Minization Energy Minization Hessian
Level of Theory None Semi-Empirical / SCF DFT (B3LYP/6-31G*) DFT (B3LYP/6-31G*)
Default Size Limit (Atoms) 2000 500 50 40
Content of MD Topology
Charges Derived From None MOPAC Merz-Singh-Kollman Merz-Singh-Kollman
Geometry  User Provided Optimized Optimized Optimized
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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time1 day, 1:17:31 (hh:mm:ss)

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