[(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

C20H28O5 — CID 154812604

IUPAC[(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
SMILESC/C=C(/C)C(=O)OC1CC2CC3(O)OC(=O)C(C)=C3C[C@]2(C)[C@@H](C)C1
InChIInChI=1S/C20H28O5/c1-6-11(2)17(21)24-15-7-12(3)19(5)10-16-13(4)18(22)25-20(16,23)9-14(19)8-15/h6,12,14-15,23H,7-10H2,1-5H3/b11-6-/t12-,14?,15?,19+,20?/m0/s1
InChIKeyBNKQCXTYXHSKGJ-AKDYYQRESA-N
MW348.44 g/mol
LogP3.27
Rot. Bonds2

About [(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

[(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 (PubChem CID 154812604) has the molecular formula C20H28O5 and a molecular weight of 348.44 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID154812604
Molecular FormulaC20H28O5
Molecular Weight348.44 g/mol
Exact Mass348.19
IUPAC Name[(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
SMILESC/C=C(/C)C(=O)OC1CC2CC3(O)OC(=O)C(C)=C3C[C@]2(C)[C@@H](C)C1
InChIInChI=1S/C20H28O5/c1-6-11(2)17(21)24-15-7-12(3)19(5)10-16-13(4)18(22)25-20(16,23)9-14(19)8-15/h6,12,14-15,23H,7-10H2,1-5H3/b11-6-/t12-,14?,15?,19+,20?/m0/s1
InChIKeyBNKQCXTYXHSKGJ-AKDYYQRESA-N
XLogP3.27
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 ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(4S,4aR,5S,9aR)-9a-hydroxy-3,4a,5-trimethyl-2-oxo-5,6,7,9-tetrahydro-4H-benzo[f][1]benzofuran-4-yl] (Z)-2-methylbut-2-enoate
CID 11727702
(3,4a,5-trimethyl-9-oxo-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-7-yl) 2-methylbut-2-enoate
CID 162963124
[(4S,4aR,5R,6S,9aR)-4,9a-dihydroxy-3,4a,5-trimethyl-2-oxo-5,6,7,9-tetrahydro-4H-benzo[f][1]benzofuran-6-yl] (Z)-2-methylbut-2-enoate
CID 14287026
(9a-methoxy-3,4a,5-trimethyl-2-oxo-1,4,5,6,7,8,8a,9-octahydrobenzo[f]indol-6-yl) 2-methylbut-2-enoate
CID 163053794
[(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
[(4S,4aR,5S,8aR,9aS)-9a-methoxy-3,4a,5-trimethyl-2,8-dioxo-4,5,6,7,8a,9-hexahydrobenzo[f][1]benzofuran-4-yl] (E)-2-methylbut-2-enoate
CID 71763434
[(1S,3R,8R,9S,10R,11S,13R)-8-acetyloxy-6,9,10-trimethyl-5-oxo-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradec-6-en-11-yl] (Z)-2-methylbut-2-enoate
CID 177415244
(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
[(2R,4S,4aR,8aR)-4,4a-dimethyl-7-oxo-6-propan-2-ylidene-2,3,4,5,8,8a-hexahydro-1H-naphthalen-2-yl] (Z)-4-sulfanylbut-2-enoate
CID 162904226
8,9a-dihydroxy-3,4a,5-trimethyl-7,8,8a,9-tetrahydro-4H-benzo[f][1]benzofuran-2-one
CID 162912462
[(4S,4aR,5S,9aR)-9a-[(4S,4aR,5S,9aR)-4-acetyloxy-3,4a,5-trimethyl-2,7-dioxo-4,5,6,9-tetrahydrobenzo[f][1]benzofuran-9a-yl]-3,4a,5-trimethyl-2,7-dioxo-4,5,6,9-tetrahydrobenzo[f][1]benzofuran-4-yl] (Z)-2-methylbut-2-enoate
CID 177394587
cyclopentyl (Z)-2-methylbut-2-enoate
CID 70402433

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C/C=C(/C)C(=O)OC1CC2CC3(O)OC(=O)C(C)=C3C[C@]2(C)[C@@H](C)C1.
What is the InChIKey of [(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?
The InChIKey is BNKQCXTYXHSKGJ-AKDYYQRESA-N. The full InChI is InChI=1S/C20H28O5/c1-6-11(2)17(21)24-15-7-12(3)19(5)10-16-13(4)18(22)25-20(16,23)9-14(19)8-15/h6,12,14-15,23H,7-10H2,1-5H3/b11-6-/t12-,14?,15?,19+,20?/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 348.44 g/mol, XLogP of 3.27, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 154812604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).