(5-hydroxy-6,6,9a-trimethyl-1-oxo-4,5,5a,7,8,9-hexahydro-3H-benzo[e][2]benzofuran-7-yl) 2-methylbut-2-enoate

C20H28O5 — CID 156602849

IUPAC(5-hydroxy-6,6,9a-trimethyl-1-oxo-4,5,5a,7,8,9-hexahydro-3H-benzo[e][2]benzofuran-7-yl) 2-methylbut-2-enoate
SMILESCC=C(C)C(=O)OC1CCC2(C)C3=C(COC3=O)CC(O)C2C1(C)C
InChIInChI=1S/C20H28O5/c1-6-11(2)17(22)25-14-7-8-20(5)15-12(10-24-18(15)23)9-13(21)16(20)19(14,3)4/h6,13-14,16,21H,7-10H2,1-5H3
InChIKeyIAZUVEJIBOPWEG-UHFFFAOYSA-N
MW348.44 g/mol
LogP2.92
Rot. Bonds2

About (5-hydroxy-6,6,9a-trimethyl-1-oxo-4,5,5a,7,8,9-hexahydro-3H-benzo[e][2]benzofuran-7-yl) 2-methylbut-2-enoate

(5-hydroxy-6,6,9a-trimethyl-1-oxo-4,5,5a,7,8,9-hexahydro-3H-benzo[e][2]benzofuran-7-yl) 2-methylbut-2-enoate (PubChem CID 156602849) has the molecular formula C20H28O5 and a molecular weight of 348.44 g/mol. Its IUPAC name is (5-hydroxy-6,6,9a-trimethyl-1-oxo-4,5,5a,7,8,9-hexahydro-3H-benzo[e][2]benzofuran-7-yl) 2-methylbut-2-enoate.

Molecular Properties

Compound Name(5-hydroxy-6,6,9a-trimethyl-1-oxo-4,5,5a,7,8,9-hexahydro-3H-benzo[e][2]benzofuran-7-yl) 2-methylbut-2-enoate
PubChem CID156602849
Molecular FormulaC20H28O5
Molecular Weight348.44 g/mol
Exact Mass348.19
IUPAC Name(5-hydroxy-6,6,9a-trimethyl-1-oxo-4,5,5a,7,8,9-hexahydro-3H-benzo[e][2]benzofuran-7-yl) 2-methylbut-2-enoate
SMILESCC=C(C)C(=O)OC1CCC2(C)C3=C(COC3=O)CC(O)C2C1(C)C
InChIInChI=1S/C20H28O5/c1-6-11(2)17(22)25-14-7-8-20(5)15-12(10-24-18(15)23)9-13(21)16(20)19(14,3)4/h6,13-14,16,21H,7-10H2,1-5H3
InChIKeyIAZUVEJIBOPWEG-UHFFFAOYSA-N
XLogP2.92
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(5aS,5bR,7aR,9S,11aR,11bS,13R,13aS)-13-hydroxy-5b,8,8,11a,13a-pentamethyl-1-oxo-4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydro-3H-phenanthro[2,1-e][2]benzofuran-9-yl] acetate
CID 162985866
(9-hydroxy-5,7,7,11-tetramethyl-4-oxo-6-tricyclo[6.3.0.01,5]undec-2-enyl) 2-methylbut-2-enoate
CID 85224353
[(1S,2S,4aR,8aR)-1-acetyloxy-1,4a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] (Z)-2-methylbut-2-enoate
CID 162876299
(1-hydroxy-1,3',3',4a-tetramethyl-6-oxospiro[2,3,4,5,8,8a-hexahydronaphthalene-7,2'-oxirane]-2-yl) 2-methylbut-2-enoate
CID 162955721
(8a-methyl-1,5-dimethylidene-2-oxo-3a,4,7,8,9,9a-hexahydroazuleno[6,5-b]furan-9-yl) 2-methylbut-2-enoate
CID 163013326
[(4S,4aR,5R,8S,8aR)-4,8a-dihydroxy-3,4a,5-trimethyl-2-oxo-5,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-8-yl] 2-methylbut-2-enoate
CID 162853747
[4-(5-acetyloxy-6,6,9a-trimethyl-1-oxo-4,5,5a,7,8,9-hexahydro-3H-benzo[e][2]benzofuran-4-yl)-6,6,9a-trimethyl-1-oxo-4,5,5a,7,8,9-hexahydro-3H-benzo[e][2]benzofuran-5-yl] acetate
CID 162898107
(8a,9-dihydroxy-3,4a,5-trimethyl-2-oxo-5,6,7,8,9,9a-hexahydro-4H-benzo[f][1]benzofuran-8-yl) 2-methylbut-2-enoate
CID 162955970
[(5bR,11aS,13R,13aS)-5b,8,8,11a,13a-pentamethyl-1-oxo-4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydro-3H-phenanthro[2,1-e][2]benzofuran-13-yl] acetate
CID 162939121
[(1R,2R,4aR,7R,8aR)-1-hydroxy-1,4a-dimethyl-6-oxo-7-propan-2-yl-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] (Z)-2-methylbut-2-enoate
CID 10735621
[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (Z)-2-methylbut-2-enoate
CID 6428437
[(1S,2R,4aS,5R,8aS)-5-[2-(2,5-dihydrofuran-3-yl)ethyl]-1-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] (Z)-2-methylbut-2-enoate
CID 162984223

Frequently Asked Questions

What is the IUPAC name of (5-hydroxy-6,6,9a-trimethyl-1-oxo-4,5,5a,7,8,9-hexahydro-3H-benzo[e][2]benzofuran-7-yl) 2-methylbut-2-enoate?
The IUPAC name of (5-hydroxy-6,6,9a-trimethyl-1-oxo-4,5,5a,7,8,9-hexahydro-3H-benzo[e][2]benzofuran-7-yl) 2-methylbut-2-enoate (CID 156602849) is (5-hydroxy-6,6,9a-trimethyl-1-oxo-4,5,5a,7,8,9-hexahydro-3H-benzo[e][2]benzofuran-7-yl) 2-methylbut-2-enoate.
What is the SMILES notation for (5-hydroxy-6,6,9a-trimethyl-1-oxo-4,5,5a,7,8,9-hexahydro-3H-benzo[e][2]benzofuran-7-yl) 2-methylbut-2-enoate?
The canonical SMILES for (5-hydroxy-6,6,9a-trimethyl-1-oxo-4,5,5a,7,8,9-hexahydro-3H-benzo[e][2]benzofuran-7-yl) 2-methylbut-2-enoate is CC=C(C)C(=O)OC1CCC2(C)C3=C(COC3=O)CC(O)C2C1(C)C.
What is the InChIKey of (5-hydroxy-6,6,9a-trimethyl-1-oxo-4,5,5a,7,8,9-hexahydro-3H-benzo[e][2]benzofuran-7-yl) 2-methylbut-2-enoate?
The InChIKey is IAZUVEJIBOPWEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O5/c1-6-11(2)17(22)25-14-7-8-20(5)15-12(10-24-18(15)23)9-13(21)16(20)19(14,3)4/h6,13-14,16,21H,7-10H2,1-5H3.
What are the key properties of (5-hydroxy-6,6,9a-trimethyl-1-oxo-4,5,5a,7,8,9-hexahydro-3H-benzo[e][2]benzofuran-7-yl) 2-methylbut-2-enoate?
(5-hydroxy-6,6,9a-trimethyl-1-oxo-4,5,5a,7,8,9-hexahydro-3H-benzo[e][2]benzofuran-7-yl) 2-methylbut-2-enoate has a molecular weight of 348.44 g/mol, XLogP of 2.92, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-hydroxy-6,6,9a-trimethyl-1-oxo-4,5,5a,7,8,9-hexahydro-3H-benzo[e][2]benzofuran-7-yl) 2-methylbut-2-enoate is sourced from PubChem (CID 156602849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).