[(3aR,4S,5aR,6R,9aS,9bR)-5a-ethenyl-6-hydroxy-3,9-dimethylidene-2-oxo-3a,4,5,6,9a,9b-hexahydrofuro[2,3-f]isochromen-4-yl] acetate

C17H20O6 — CID 163019603

IUPAC[(3aR,4S,5aR,6R,9aS,9bR)-5a-ethenyl-6-hydroxy-3,9-dimethylidene-2-oxo-3a,4,5,6,9a,9b-hexahydrofuro[2,3-f]isochromen-4-yl] acetate
SMILESC=C[C@]12C[C@H](OC(C)=O)[C@H]3C(=C)C(=O)O[C@@H]3[C@H]1C(=C)CO[C@H]2O
InChIInChI=1S/C17H20O6/c1-5-17-6-11(22-10(4)18)12-9(3)15(19)23-14(12)13(17)8(2)7-21-16(17)20/h5,11-14,16,20H,1-3,6-7H2,4H3/t11-,12+,13+,14-,16+,17-/m0/s1
InChIKeySKZFWTVLHWTEAI-FVMKKRNSSA-N
MW320.34 g/mol
LogP1.11
Rot. Bonds2

About [(3aR,4S,5aR,6R,9aS,9bR)-5a-ethenyl-6-hydroxy-3,9-dimethylidene-2-oxo-3a,4,5,6,9a,9b-hexahydrofuro[2,3-f]isochromen-4-yl] acetate

[(3aR,4S,5aR,6R,9aS,9bR)-5a-ethenyl-6-hydroxy-3,9-dimethylidene-2-oxo-3a,4,5,6,9a,9b-hexahydrofuro[2,3-f]isochromen-4-yl] acetate (PubChem CID 163019603) has the molecular formula C17H20O6 and a molecular weight of 320.34 g/mol. Its IUPAC name is [(3aR,4S,5aR,6R,9aS,9bR)-5a-ethenyl-6-hydroxy-3,9-dimethylidene-2-oxo-3a,4,5,6,9a,9b-hexahydrofuro[2,3-f]isochromen-4-yl] acetate.

Molecular Properties

Compound Name[(3aR,4S,5aR,6R,9aS,9bR)-5a-ethenyl-6-hydroxy-3,9-dimethylidene-2-oxo-3a,4,5,6,9a,9b-hexahydrofuro[2,3-f]isochromen-4-yl] acetate
PubChem CID163019603
Molecular FormulaC17H20O6
Molecular Weight320.34 g/mol
Exact Mass320.13
IUPAC Name[(3aR,4S,5aR,6R,9aS,9bR)-5a-ethenyl-6-hydroxy-3,9-dimethylidene-2-oxo-3a,4,5,6,9a,9b-hexahydrofuro[2,3-f]isochromen-4-yl] acetate
SMILESC=C[C@]12C[C@H](OC(C)=O)[C@H]3C(=C)C(=O)O[C@@H]3[C@H]1C(=C)CO[C@H]2O
InChIInChI=1S/C17H20O6/c1-5-17-6-11(22-10(4)18)12-9(3)15(19)23-14(12)13(17)8(2)7-21-16(17)20/h5,11-14,16,20H,1-3,6-7H2,4H3/t11-,12+,13+,14-,16+,17-/m0/s1
InChIKeySKZFWTVLHWTEAI-FVMKKRNSSA-N
XLogP1.11
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.34
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(3aR,4S,5aR,6R,9aS,9bR)-5a-ethenyl-6-hydroxy-3,9-dimethylidene-2-oxo-3a,4,5,6,9a,9b-hexahydrofuro[2,3-f]isochromen-4-yl] acetate with MolForge

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Related Compounds

(5a-ethenyl-6-hydroxy-3,9-dimethylidene-2-oxo-3a,4,5,6,9a,9b-hexahydrofuro[2,3-f]isochromen-4-yl) 2-methylbut-2-enoate
CID 162887211
(5a-ethenyl-3,9-dimethylidene-2,6-dioxo-4,5,9a,9b-tetrahydro-3aH-furo[2,3-f]isochromen-4-yl) acetate
CID 162986957
[6-ethenyl-7-(3-hydroxyprop-1-en-2-yl)-6-methyl-3-methylidene-2-oxo-4,5,7,7a-tetrahydro-3aH-1-benzofuran-4-yl] acetate
CID 162844633
[(3aR,4S,5aR,6R,9aS,9bR)-6-hydroxy-5a-methyl-3,9-dimethylidene-2-oxo-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-4-yl] (Z)-2-methylbut-2-enoate
CID 14037314
2-(4-acetyloxy-6-ethenyl-6-methyl-3-methylidene-2-oxo-4,5,7,7a-tetrahydro-3aH-1-benzofuran-7-yl)prop-2-enyl acetate
CID 162998829
[(1R,3S,5S,6R,10S)-3,12-dimethyl-7-methylidene-8-oxo-2,9-dioxatetracyclo[9.3.0.01,3.06,10]tetradec-12-en-5-yl] acetate
CID 76764519
[(1R,3S,5S,6R,10S,11R)-3,12-dimethyl-7-methylidene-8-oxo-2,9-dioxatetracyclo[9.3.0.01,3.06,10]tetradec-12-en-5-yl] acetate
CID 14466131
[(1S,2S,4R,7R,9S,11R,12R)-4,9-dimethyl-13-methylidene-14-oxo-3,8,15-trioxatetracyclo[10.3.0.02,4.07,9]pentadecan-11-yl] acetate
CID 91895397
[(3aR,4R,5aR,6R,9aS,9bR)-6-hydroxy-5a-methyl-3,9-dimethylidene-2-oxo-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-4-yl] (5R)-5-hydroxy-2,5-dihydrofuran-3-carboxylate
CID 162789806
[(3aR,4R,6aS,9aR,9bR)-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] acetate
CID 638213
[(3aR,4S,6aR,9aR,9bR)-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] acetate
CID 14039178
[(3aR,4R,5aR,6R,9aS,9bR)-6-hydroxy-5a-methyl-3,9-dimethylidene-2-oxo-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-4-yl] (Z)-2-(hydroxymethyl)but-2-enoate
CID 162925962

Frequently Asked Questions

What is the IUPAC name of [(3aR,4S,5aR,6R,9aS,9bR)-5a-ethenyl-6-hydroxy-3,9-dimethylidene-2-oxo-3a,4,5,6,9a,9b-hexahydrofuro[2,3-f]isochromen-4-yl] acetate?
The IUPAC name of [(3aR,4S,5aR,6R,9aS,9bR)-5a-ethenyl-6-hydroxy-3,9-dimethylidene-2-oxo-3a,4,5,6,9a,9b-hexahydrofuro[2,3-f]isochromen-4-yl] acetate (CID 163019603) is [(3aR,4S,5aR,6R,9aS,9bR)-5a-ethenyl-6-hydroxy-3,9-dimethylidene-2-oxo-3a,4,5,6,9a,9b-hexahydrofuro[2,3-f]isochromen-4-yl] acetate.
What is the SMILES notation for [(3aR,4S,5aR,6R,9aS,9bR)-5a-ethenyl-6-hydroxy-3,9-dimethylidene-2-oxo-3a,4,5,6,9a,9b-hexahydrofuro[2,3-f]isochromen-4-yl] acetate?
The canonical SMILES for [(3aR,4S,5aR,6R,9aS,9bR)-5a-ethenyl-6-hydroxy-3,9-dimethylidene-2-oxo-3a,4,5,6,9a,9b-hexahydrofuro[2,3-f]isochromen-4-yl] acetate is C=C[C@]12C[C@H](OC(C)=O)[C@H]3C(=C)C(=O)O[C@@H]3[C@H]1C(=C)CO[C@H]2O.
What is the InChIKey of [(3aR,4S,5aR,6R,9aS,9bR)-5a-ethenyl-6-hydroxy-3,9-dimethylidene-2-oxo-3a,4,5,6,9a,9b-hexahydrofuro[2,3-f]isochromen-4-yl] acetate?
The InChIKey is SKZFWTVLHWTEAI-FVMKKRNSSA-N. The full InChI is InChI=1S/C17H20O6/c1-5-17-6-11(22-10(4)18)12-9(3)15(19)23-14(12)13(17)8(2)7-21-16(17)20/h5,11-14,16,20H,1-3,6-7H2,4H3/t11-,12+,13+,14-,16+,17-/m0/s1.
What are the key properties of [(3aR,4S,5aR,6R,9aS,9bR)-5a-ethenyl-6-hydroxy-3,9-dimethylidene-2-oxo-3a,4,5,6,9a,9b-hexahydrofuro[2,3-f]isochromen-4-yl] acetate?
[(3aR,4S,5aR,6R,9aS,9bR)-5a-ethenyl-6-hydroxy-3,9-dimethylidene-2-oxo-3a,4,5,6,9a,9b-hexahydrofuro[2,3-f]isochromen-4-yl] acetate has a molecular weight of 320.34 g/mol, XLogP of 1.11, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4S,5aR,6R,9aS,9bR)-5a-ethenyl-6-hydroxy-3,9-dimethylidene-2-oxo-3a,4,5,6,9a,9b-hexahydrofuro[2,3-f]isochromen-4-yl] acetate is sourced from PubChem (CID 163019603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).