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

C20H28O4 — CID 163008533

IUPAC[(3S,4aR,5S,8R,8aR)-3,4a,5-trimethyl-2-oxo-3,4,5,6,7,8,8a,9-octahydrobenzo[f][1]benzofuran-8-yl] 2-methylbut-2-enoate
SMILESCC=C(C)C(=O)O[C@@H]1CC[C@H](C)[C@@]2(C)CC3=C(C[C@@H]12)OC(=O)[C@H]3C
InChIInChI=1S/C20H28O4/c1-6-11(2)18(21)23-16-8-7-12(3)20(5)10-14-13(4)19(22)24-17(14)9-15(16)20/h6,12-13,15-16H,7-10H2,1-5H3/t12-,13-,15-,16+,20+/m0/s1
InChIKeyQPYNKFVRSIYHQA-AKWOKMCUSA-N
MW332.44 g/mol
LogP4.16
Rot. Bonds2

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

[(3S,4aR,5S,8R,8aR)-3,4a,5-trimethyl-2-oxo-3,4,5,6,7,8,8a,9-octahydrobenzo[f][1]benzofuran-8-yl] 2-methylbut-2-enoate (PubChem CID 163008533) has the molecular formula C20H28O4 and a molecular weight of 332.44 g/mol. Its IUPAC name is [(3S,4aR,5S,8R,8aR)-3,4a,5-trimethyl-2-oxo-3,4,5,6,7,8,8a,9-octahydrobenzo[f][1]benzofuran-8-yl] 2-methylbut-2-enoate.

Molecular Properties

Compound Name[(3S,4aR,5S,8R,8aR)-3,4a,5-trimethyl-2-oxo-3,4,5,6,7,8,8a,9-octahydrobenzo[f][1]benzofuran-8-yl] 2-methylbut-2-enoate
PubChem CID163008533
Molecular FormulaC20H28O4
Molecular Weight332.44 g/mol
Exact Mass332.20
IUPAC Name[(3S,4aR,5S,8R,8aR)-3,4a,5-trimethyl-2-oxo-3,4,5,6,7,8,8a,9-octahydrobenzo[f][1]benzofuran-8-yl] 2-methylbut-2-enoate
SMILESCC=C(C)C(=O)O[C@@H]1CC[C@H](C)[C@@]2(C)CC3=C(C[C@@H]12)OC(=O)[C@H]3C
InChIInChI=1S/C20H28O4/c1-6-11(2)18(21)23-16-8-7-12(3)20(5)10-14-13(4)19(22)24-17(14)9-15(16)20/h6,12-13,15-16H,7-10H2,1-5H3/t12-,13-,15-,16+,20+/m0/s1
InChIKeyQPYNKFVRSIYHQA-AKWOKMCUSA-N
XLogP4.16
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(3S,4aR,5S,8R,8aR)-3,4a,5-trimethyl-2-oxo-3,4,5,6,7,8,8a,9-octahydrobenzo[f][1]benzofuran-8-yl] 2-methylbut-2-enoate with MolForge

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Launch Full Analysis

Related Compounds

(4,4a-dimethyl-7-oxo-6-propan-2-ylidene-2,3,4,5,8,8a-hexahydro-1H-naphthalen-1-yl) 2-methylbut-2-enoate
CID 162952387
[3,4a,5-trimethyl-4-(2-methylbut-2-enoyloxy)-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-8-yl] 2-methylbut-2-enoate
CID 162881892
(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
[(2R,3aS,4R,5R,7aR)-3a,4-dimethyl-4'-methylidene-2'-oxospiro[3,4,5,6,7,7a-hexahydro-1H-indene-2,3'-oxolane]-5-yl] (E)-2-methylbut-2-enoate
CID 11034953
[(1R,2R,4aS,5R,7S,8aR)-5-hydroxy-1,8a-dimethyl-6-oxo-7-prop-1-en-2-yl-1,2,3,4,4a,5,7,8-octahydronaphthalen-2-yl] (E)-2-methylbut-2-enoate
CID 162933118
[(4S,4aR,5S,8S,8aS,9R,9aR)-4,9,9a-trihydroxy-3,4a,5-trimethyl-2-oxo-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-8-yl] (Z)-2-methylbut-2-enoate
CID 102141781
(5,9,14-trimethyl-4-oxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradec-9-en-7-yl) 2-methylbut-2-enoate
CID 162920255
(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
[(1S,2R,3R,4aS,5R,8aS)-2-hydroxy-4a,5-dimethyl-7-oxo-3-prop-1-en-2-yl-1,2,3,4,5,6,8,8a-octahydronaphthalen-1-yl] (Z)-2-methylbut-2-enoate
CID 163007684
(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
[(1aS,3aS,4R,7R,7aR,7bR)-1,1,7,7a-tetramethyl-2-oxo-1a,3,3a,4,5,6,7,7b-octahydrocyclopropa[a]naphthalen-4-yl] acetate
CID 125114016
(3,6,9a-trimethyl-2,7-dioxo-3a,4,5,9b-tetrahydro-3H-azuleno[4,5-b]furan-4-yl) 2-methylbut-2-enoate
CID 162925546

Frequently Asked Questions

What is the IUPAC name of [(3S,4aR,5S,8R,8aR)-3,4a,5-trimethyl-2-oxo-3,4,5,6,7,8,8a,9-octahydrobenzo[f][1]benzofuran-8-yl] 2-methylbut-2-enoate?
The IUPAC name of [(3S,4aR,5S,8R,8aR)-3,4a,5-trimethyl-2-oxo-3,4,5,6,7,8,8a,9-octahydrobenzo[f][1]benzofuran-8-yl] 2-methylbut-2-enoate (CID 163008533) is [(3S,4aR,5S,8R,8aR)-3,4a,5-trimethyl-2-oxo-3,4,5,6,7,8,8a,9-octahydrobenzo[f][1]benzofuran-8-yl] 2-methylbut-2-enoate.
What is the SMILES notation for [(3S,4aR,5S,8R,8aR)-3,4a,5-trimethyl-2-oxo-3,4,5,6,7,8,8a,9-octahydrobenzo[f][1]benzofuran-8-yl] 2-methylbut-2-enoate?
The canonical SMILES for [(3S,4aR,5S,8R,8aR)-3,4a,5-trimethyl-2-oxo-3,4,5,6,7,8,8a,9-octahydrobenzo[f][1]benzofuran-8-yl] 2-methylbut-2-enoate is CC=C(C)C(=O)O[C@@H]1CC[C@H](C)[C@@]2(C)CC3=C(C[C@@H]12)OC(=O)[C@H]3C.
What is the InChIKey of [(3S,4aR,5S,8R,8aR)-3,4a,5-trimethyl-2-oxo-3,4,5,6,7,8,8a,9-octahydrobenzo[f][1]benzofuran-8-yl] 2-methylbut-2-enoate?
The InChIKey is QPYNKFVRSIYHQA-AKWOKMCUSA-N. The full InChI is InChI=1S/C20H28O4/c1-6-11(2)18(21)23-16-8-7-12(3)20(5)10-14-13(4)19(22)24-17(14)9-15(16)20/h6,12-13,15-16H,7-10H2,1-5H3/t12-,13-,15-,16+,20+/m0/s1.
What are the key properties of [(3S,4aR,5S,8R,8aR)-3,4a,5-trimethyl-2-oxo-3,4,5,6,7,8,8a,9-octahydrobenzo[f][1]benzofuran-8-yl] 2-methylbut-2-enoate?
[(3S,4aR,5S,8R,8aR)-3,4a,5-trimethyl-2-oxo-3,4,5,6,7,8,8a,9-octahydrobenzo[f][1]benzofuran-8-yl] 2-methylbut-2-enoate has a molecular weight of 332.44 g/mol, XLogP of 4.16, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4aR,5S,8R,8aR)-3,4a,5-trimethyl-2-oxo-3,4,5,6,7,8,8a,9-octahydrobenzo[f][1]benzofuran-8-yl] 2-methylbut-2-enoate is sourced from PubChem (CID 163008533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).