(3,4a,5-trimethyl-9-oxo-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-7-yl) 2-methylbut-2-enoate

C20H26O4 — CID 162963124

IUPAC(3,4a,5-trimethyl-9-oxo-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-7-yl) 2-methylbut-2-enoate
SMILESCC=C(C)C(=O)OC1CC(C)C2(C)Cc3c(C)coc3C(=O)C2C1
InChIInChI=1S/C20H26O4/c1-6-11(2)19(22)24-14-7-13(4)20(5)9-15-12(3)10-23-18(15)17(21)16(20)8-14/h6,10,13-14,16H,7-9H2,1-5H3
InChIKeyUVGNAGKHBDTENQ-UHFFFAOYSA-N
MW330.42 g/mol
LogP4.26
Rot. Bonds2

About (3,4a,5-trimethyl-9-oxo-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-7-yl) 2-methylbut-2-enoate

(3,4a,5-trimethyl-9-oxo-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-7-yl) 2-methylbut-2-enoate (PubChem CID 162963124) has the molecular formula C20H26O4 and a molecular weight of 330.42 g/mol. Its IUPAC name is (3,4a,5-trimethyl-9-oxo-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-7-yl) 2-methylbut-2-enoate.

Molecular Properties

Compound Name(3,4a,5-trimethyl-9-oxo-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-7-yl) 2-methylbut-2-enoate
PubChem CID162963124
Molecular FormulaC20H26O4
Molecular Weight330.42 g/mol
Exact Mass330.18
IUPAC Name(3,4a,5-trimethyl-9-oxo-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-7-yl) 2-methylbut-2-enoate
SMILESCC=C(C)C(=O)OC1CC(C)C2(C)Cc3c(C)coc3C(=O)C2C1
InChIInChI=1S/C20H26O4/c1-6-11(2)19(22)24-14-7-13(4)20(5)9-15-12(3)10-23-18(15)17(21)16(20)8-14/h6,10,13-14,16H,7-9H2,1-5H3
InChIKeyUVGNAGKHBDTENQ-UHFFFAOYSA-N
XLogP4.26
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4aR,5R,6R,8aR)-6-hydroxy-3,4a,5-trimethyl-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-9-one
CID 101289748
[(4aS,5R,6S,7S,8aS)-3,4a,5-trimethyl-6-(2-methylbut-2-enoyloxy)-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-7-yl] 2-methylbut-2-enoate
CID 162957906
(4-hydroxy-3,4a,5-trimethyl-9-oxo-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-8-yl) 2-methylbut-2-enoate
CID 162988359
[(4R,4aR,5S)-3,4a,5-trimethyl-9-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-4-yl] (Z)-2-methylbut-2-enoate
CID 14190085
[(4S,4aR,5R,6R,8aR)-6-hydroxy-3,4a,5-trimethyl-9-oxo-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-4-yl] (Z)-2-methylbut-2-enoate
CID 163190919
[(4S,4aR,5R,6S,8aS)-3,4a,5-trimethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-9-oxo-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-6-yl] (Z)-2-methylbut-2-enoate
CID 14414469
[(4aR,5S)-9a-hydroxy-3,4a,5-trimethyl-2-oxo-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-7-yl] (Z)-2-methylbut-2-enoate
CID 154812604
(6,9,10-trimethyl-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradeca-3(7),5-dien-11-yl) 2-methylbut-2-enoate
CID 75051981
[(4S,4aR,5S,7S,8aR)-7-acetyloxy-3,4a,5-trimethyl-9-oxo-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-4-yl] (E)-3-methylpent-2-enoate
CID 163185398
[(4S,4aR,5R,6R,8aR)-4-acetyloxy-3,4a,5-trimethyl-9-oxo-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-6-yl] (Z)-2-methylbut-2-enoate
CID 102597113
(2,3,4a,5-tetramethyl-9-oxo-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-6-yl) 2-methylbut-2-enoate
CID 162940313
[(1S,8S,9S,10R,13R)-6,9,10-trimethyl-2-oxo-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradeca-3(7),5-dien-8-yl] 2-methylbut-2-enoate
CID 162929000

Frequently Asked Questions

What is the IUPAC name of (3,4a,5-trimethyl-9-oxo-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-7-yl) 2-methylbut-2-enoate?
The IUPAC name of (3,4a,5-trimethyl-9-oxo-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-7-yl) 2-methylbut-2-enoate (CID 162963124) is (3,4a,5-trimethyl-9-oxo-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-7-yl) 2-methylbut-2-enoate.
What is the SMILES notation for (3,4a,5-trimethyl-9-oxo-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-7-yl) 2-methylbut-2-enoate?
The canonical SMILES for (3,4a,5-trimethyl-9-oxo-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-7-yl) 2-methylbut-2-enoate is CC=C(C)C(=O)OC1CC(C)C2(C)Cc3c(C)coc3C(=O)C2C1.
What is the InChIKey of (3,4a,5-trimethyl-9-oxo-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-7-yl) 2-methylbut-2-enoate?
The InChIKey is UVGNAGKHBDTENQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O4/c1-6-11(2)19(22)24-14-7-13(4)20(5)9-15-12(3)10-23-18(15)17(21)16(20)8-14/h6,10,13-14,16H,7-9H2,1-5H3.
What are the key properties of (3,4a,5-trimethyl-9-oxo-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-7-yl) 2-methylbut-2-enoate?
(3,4a,5-trimethyl-9-oxo-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-7-yl) 2-methylbut-2-enoate has a molecular weight of 330.42 g/mol, XLogP of 4.26, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4a,5-trimethyl-9-oxo-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-7-yl) 2-methylbut-2-enoate is sourced from PubChem (CID 162963124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).