[(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

C21H28O6 — CID 71763434

IUPAC[(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
SMILESC/C=C(\C)C(=O)O[C@@H]1C2=C(C)C(=O)O[C@@]2(OC)C[C@H]2C(=O)CC[C@H](C)[C@@]12C
InChIInChI=1S/C21H28O6/c1-7-11(2)18(23)26-17-16-13(4)19(24)27-21(16,25-6)10-14-15(22)9-8-12(3)20(14,17)5/h7,12,14,17H,8-10H2,1-6H3/b11-7+/t12-,14-,17+,20+,21-/m0/s1
InChIKeyOTGXSXSAUGEVPE-SMXPRBJZSA-N
MW376.45 g/mol
LogP3.11
Rot. Bonds3

About [(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

[(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 (PubChem CID 71763434) has the molecular formula C21H28O6 and a molecular weight of 376.45 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID71763434
Molecular FormulaC21H28O6
Molecular Weight376.45 g/mol
Exact Mass376.19
IUPAC Name[(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
SMILESC/C=C(\C)C(=O)O[C@@H]1C2=C(C)C(=O)O[C@@]2(OC)C[C@H]2C(=O)CC[C@H](C)[C@@]12C
InChIInChI=1S/C21H28O6/c1-7-11(2)18(23)26-17-16-13(4)19(24)27-21(16,25-6)10-14-15(22)9-8-12(3)20(14,17)5/h7,12,14,17H,8-10H2,1-6H3/b11-7+/t12-,14-,17+,20+,21-/m0/s1
InChIKeyOTGXSXSAUGEVPE-SMXPRBJZSA-N
XLogP3.11
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(4R,4aR,5S,8aR)-3,4a,5-trimethyl-8-oxo-4,5,6,7,8a,9-hexahydrobenzo[f][1]benzofuran-4-yl] (E)-2-methylbut-2-enoate
CID 6440780
(3,4a,5-trimethyl-8-oxo-4,5,6,7,8a,9-hexahydrobenzo[f][1]benzofuran-4-yl) 2-methylbut-2-enoate
CID 74071568
[(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,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
(6-hydroxy-2,9a-dimethoxy-3,4a,5-trimethyl-2,4,5,6,7,8,8a,9-octahydrobenzo[f][1]benzofuran-4-yl) 2-methylbut-2-enoate
CID 162980434
[(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
(3,4a,5-trimethyl-2-oxo-4,5,6,7,9,9a-hexahydrobenzo[f][1]benzofuran-4-yl) 2-methylbut-2-enoate
CID 163048076
(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
[(4S,4aR,5S,9aR)-9a-hydroxy-3,4a,5-trimethyl-2,8-dioxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-4-yl] 3-methylbut-2-enoate
CID 10992015
(9a-hydroxy-3,4a,5-trimethyl-2,8-dioxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-4-yl) 3-methylbut-2-enoate
CID 85358574
[(1S,3S,8S,9S,10S,13R)-3-ethoxy-6,9,10-trimethyl-5-oxo-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradec-6-en-8-yl] 2-methylprop-2-enoate
CID 177440655
(3-ethoxy-6,9,10-trimethyl-5-oxo-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradec-6-en-8-yl) 2-methylprop-2-enoate
CID 162998475

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C/C=C(\C)C(=O)O[C@@H]1C2=C(C)C(=O)O[C@@]2(OC)C[C@H]2C(=O)CC[C@H](C)[C@@]12C.
What is the InChIKey of [(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?
The InChIKey is OTGXSXSAUGEVPE-SMXPRBJZSA-N. The full InChI is InChI=1S/C21H28O6/c1-7-11(2)18(23)26-17-16-13(4)19(24)27-21(16,25-6)10-14-15(22)9-8-12(3)20(14,17)5/h7,12,14,17H,8-10H2,1-6H3/b11-7+/t12-,14-,17+,20+,21-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 376.45 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 71763434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).