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

C20H24O6 — CID 162984485

IUPAC2-[(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
SMILESC=C[C@]1(C)C[C@@H](OC(=O)/C(C)=C\C)[C@H]2C(=C)C(=O)O[C@@H]2[C@H]1C(=C)C(=O)O
InChIInChI=1S/C20H24O6/c1-7-10(3)18(23)25-13-9-20(6,8-2)15(12(5)17(21)22)16-14(13)11(4)19(24)26-16/h7-8,13-16H,2,4-5,9H2,1,3,6H3,(H,21,22)/b10-7-/t13-,14-,15-,16+,20-/m1/s1
InChIKeyLTXDJOCJYDKONK-OEXHUZGPSA-N
MW360.41 g/mol
LogP2.82
Rot. Bonds5

About 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

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 (PubChem CID 162984485) has the molecular formula C20H24O6 and a molecular weight of 360.41 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID162984485
Molecular FormulaC20H24O6
Molecular Weight360.41 g/mol
Exact Mass360.16
IUPAC Name2-[(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
SMILESC=C[C@]1(C)C[C@@H](OC(=O)/C(C)=C\C)[C@H]2C(=C)C(=O)O[C@@H]2[C@H]1C(=C)C(=O)O
InChIInChI=1S/C20H24O6/c1-7-10(3)18(23)25-13-9-20(6,8-2)15(12(5)17(21)22)16-14(13)11(4)19(24)26-16/h7-8,13-16H,2,4-5,9H2,1,3,6H3,(H,21,22)/b10-7-/t13-,14-,15-,16+,20-/m1/s1
InChIKeyLTXDJOCJYDKONK-OEXHUZGPSA-N
XLogP2.82
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

(6-ethenyl-6-methyl-3-methylidene-2-oxo-7-prop-1-en-2-yl-4,5,7,7a-tetrahydro-3aH-1-benzofuran-4-yl) 4-hydroxy-2-methylbut-2-enoate
CID 162857961
[(3aR,4S,6S,7R,7aR)-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] (Z)-2-(hydroxymethyl)but-2-enoate
CID 162849323
[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,6S,7R,7aR)-6-ethenyl-6-methyl-3-methylidene-2-oxo-7-(3-oxoprop-1-en-2-yl)-4,5,7,7a-tetrahydro-3aH-1-benzofuran-4-yl] 2-(hydroxymethyl)prop-2-enoate
CID 127050425
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
[(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
[(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
[6-ethenyl-6-methyl-3-methylidene-2-oxo-7-(3-oxoprop-1-en-2-yl)-4,5,7,7a-tetrahydro-3aH-1-benzofuran-4-yl] 3-hydroxy-2-methylpropanoate
CID 14037319
(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
[(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
[(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
[(1S,2S,6R,7R,9R,10S,11S,12R,14S)-9-(chloromethyl)-9,11-dihydroxy-14-methyl-5-methylidene-4-oxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-7-yl] (E)-2-methylbut-2-enoate
CID 11361957

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C[C@]1(C)C[C@@H](OC(=O)/C(C)=C\C)[C@H]2C(=C)C(=O)O[C@@H]2[C@H]1C(=C)C(=O)O.
What is the InChIKey of 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?
The InChIKey is LTXDJOCJYDKONK-OEXHUZGPSA-N. The full InChI is InChI=1S/C20H24O6/c1-7-10(3)18(23)25-13-9-20(6,8-2)15(12(5)17(21)22)16-14(13)11(4)19(24)26-16/h7-8,13-16H,2,4-5,9H2,1,3,6H3,(H,21,22)/b10-7-/t13-,14-,15-,16+,20-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 360.41 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162984485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).