(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

C20H24O6 — CID 162887211

IUPAC(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
SMILESC=CC12CC(OC(=O)C(C)=CC)C3C(=C)C(=O)OC3C1C(=C)COC2O
InChIInChI=1S/C20H24O6/c1-6-10(3)17(21)25-13-8-20(7-2)15(11(4)9-24-19(20)23)16-14(13)12(5)18(22)26-16/h6-7,13-16,19,23H,2,4-5,8-9H2,1,3H3
InChIKeyYCUMYYHWRRPIJB-UHFFFAOYSA-N
MW360.41 g/mol
LogP2.06
Rot. Bonds3

About (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

(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 (PubChem CID 162887211) has the molecular formula C20H24O6 and a molecular weight of 360.41 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162887211
Molecular FormulaC20H24O6
Molecular Weight360.41 g/mol
Exact Mass360.16
IUPAC Name(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
SMILESC=CC12CC(OC(=O)C(C)=CC)C3C(=C)C(=O)OC3C1C(=C)COC2O
InChIInChI=1S/C20H24O6/c1-6-10(3)17(21)25-13-8-20(7-2)15(11(4)9-24-19(20)23)16-14(13)12(5)18(22)26-16/h6-7,13-16,19,23H,2,4-5,8-9H2,1,3H3
InChIKeyYCUMYYHWRRPIJB-UHFFFAOYSA-N
XLogP2.06
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 52.06
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'}

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Related Compounds

[(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
[(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
[(1S,2S,4R,6S,7R,9R,11S,12R)-6-hydroxy-4,9-dimethyl-13-methylidene-14-oxo-3,8,15-trioxatetracyclo[10.3.0.02,4.07,9]pentadecan-11-yl] (Z)-2-methylbut-2-enoate
CID 163081756
2-[(3aR,4R,6S,7R,7aR)-6-ethenyl-6-methyl-4-[(Z)-2-methylbut-2-enoyl]oxy-3-methylidene-2-oxo-4,5,7,7a-tetrahydro-3aH-1-benzofuran-7-yl]prop-2-enoic acid
CID 162984485
(5a-ethenyl-3,9-dimethylidene-2,6-dioxo-4,5,9a,9b-tetrahydro-3aH-furo[2,3-f]isochromen-4-yl) acetate
CID 162986957
[(3R,4S,8R,9R,11R)-3-hydroxy-11-methyl-2,7-dimethylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-1(13)-en-9-yl] (Z)-2-methylbut-2-enoate
CID 163076373
(9-methyl-3-methylidene-2,7-dioxospiro[3a,4,5,6a,9a,9b-hexahydroazuleno[4,5-b]furan-6,2'-oxirane]-4-yl) 2-methylbut-2-enoate
CID 163010650
[(3aS,4R,6R,6aS,9aS,9bS)-6,8-dihydroxy-6,9-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,6a,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] (E)-2-methylbut-2-enoate
CID 100973985
(4-ethenyl-4-methyl-3,8-dimethylidene-2,7-dioxo-5,5a,8a,8b-tetrahydro-3aH-furo[2,3-g][1]benzofuran-5-yl) 2-methylbut-2-enoate
CID 162998757
(7,8-dihydroxy-3,6-dimethylidene-2-oxospiro[3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-9,2'-oxirane]-4-yl) 2-methylbut-2-enoate
CID 162930335
[(3aR,4R,6S,6aS,7R,9aR,9bR)-7-hydroxy-9-methyl-3-methylidene-2-oxospiro[4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-6,2'-oxirane]-4-yl] (Z)-2-methylbut-2-enoate
CID 162907835
[(1S,2S,6R,7R,9R,10S,11S,12R,14S)-11-hydroxy-14-methyl-5-methylidene-4-oxospiro[3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecane-9,2'-oxirane]-7-yl] (E)-2-methylbut-2-enoate
CID 102059817

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=CC12CC(OC(=O)C(C)=CC)C3C(=C)C(=O)OC3C1C(=C)COC2O.
What is the InChIKey of (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?
The InChIKey is YCUMYYHWRRPIJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O6/c1-6-10(3)17(21)25-13-8-20(7-2)15(11(4)9-24-19(20)23)16-14(13)12(5)18(22)26-16/h6-7,13-16,19,23H,2,4-5,8-9H2,1,3H3.
What are the key properties of (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?
(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 has a molecular weight of 360.41 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 162887211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).