(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

C20H26O5 — CID 162857961

IUPAC(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
SMILESC=CC1(C)CC(OC(=O)C(C)=CCO)C2C(=C)C(=O)OC2C1C(=C)C
InChIInChI=1S/C20H26O5/c1-7-20(6)10-14(24-18(22)12(4)8-9-21)15-13(5)19(23)25-17(15)16(20)11(2)3/h7-8,14-17,21H,1-2,5,9-10H2,3-4,6H3
InChIKeyHZEKVZAJYHFMMU-UHFFFAOYSA-N
MW346.42 g/mol
LogP2.72
Rot. Bonds5

About (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

(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 (PubChem CID 162857961) has the molecular formula C20H26O5 and a molecular weight of 346.42 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162857961
Molecular FormulaC20H26O5
Molecular Weight346.42 g/mol
Exact Mass346.18
IUPAC Name(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
SMILESC=CC1(C)CC(OC(=O)C(C)=CCO)C2C(=C)C(=O)OC2C1C(=C)C
InChIInChI=1S/C20H26O5/c1-7-20(6)10-14(24-18(22)12(4)8-9-21)15-13(5)19(23)25-17(15)16(20)11(2)3/h7-8,14-17,21H,1-2,5,9-10H2,3-4,6H3
InChIKeyHZEKVZAJYHFMMU-UHFFFAOYSA-N
XLogP2.72
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.42
LogP ≤ 52.72
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'}

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Related Compounds

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
[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
[(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
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
[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
[(3aR,4R,6R,6aS,7R,9aR,9bR)-6,7-dihydroxy-6-(hydroxymethyl)-9-methyl-3-methylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] (E)-4-hydroxy-2-methylbut-2-enoate
CID 11429323
[(3aS,4R,6aS,9S,9aR,9bR)-9-hydroxy-9-methyl-3,6-dimethylidene-2-oxo-3a,4,5,6a,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] 4-hydroxy-2-methylbut-2-enoate
CID 170924295
[(3R,3aR,4R,6R,7R,7aS)-6-ethenyl-3,6-dimethyl-2-oxo-7-prop-1-en-2-yl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-4-yl] 2-(hydroxymethyl)prop-2-enoate
CID 162991904
[(3S,3aR,4S,6R,7R,7aS)-3-acetyloxy-6-ethenyl-3,6-dimethyl-2-oxo-7-prop-1-en-2-yl-4,5,7,7a-tetrahydro-3aH-1-benzofuran-4-yl] (Z)-2-methylbut-2-enoate
CID 101297663
[6-(1-hydroxyethenyl)-7-(3-hydroxyprop-1-en-2-yl)-6-methyl-3-methylidene-2-oxo-4,5,7,7a-tetrahydro-3aH-1-benzofuran-4-yl] 3,4-dihydroxy-2-methylidenebutanoate
CID 162884309
[(7E)-4-(hydroxymethyl)-8-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-10-yl] (E)-4-hydroxy-2-methylbut-2-enoate
CID 54601241

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=CC1(C)CC(OC(=O)C(C)=CCO)C2C(=C)C(=O)OC2C1C(=C)C.
What is the InChIKey of (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?
The InChIKey is HZEKVZAJYHFMMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O5/c1-7-20(6)10-14(24-18(22)12(4)8-9-21)15-13(5)19(23)25-17(15)16(20)11(2)3/h7-8,14-17,21H,1-2,5,9-10H2,3-4,6H3.
What are the key properties of (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?
(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 has a molecular weight of 346.42 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 162857961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).