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

C20H26O4 — CID 6440558

IUPAC[(4aR,5R,6S,9aR)-3,4a,5-trimethyl-2-oxo-4,5,6,7,8,9a-hexahydrobenzo[f][1]benzofuran-6-yl] (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)O[C@H]1CCC2=C[C@H]3OC(=O)C(C)=C3C[C@]2(C)[C@H]1C
InChIInChI=1S/C20H26O4/c1-6-11(2)18(21)23-16-8-7-14-9-17-15(12(3)19(22)24-17)10-20(14,5)13(16)4/h6,9,13,16-17H,7-8,10H2,1-5H3/b11-6-/t13-,16-,17+,20+/m0/s1
InChIKeyKBPMNOLIWDLUPI-NJXRHRCWSA-N
MW330.42 g/mol
LogP3.87
Rot. Bonds2

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

[(4aR,5R,6S,9aR)-3,4a,5-trimethyl-2-oxo-4,5,6,7,8,9a-hexahydrobenzo[f][1]benzofuran-6-yl] (Z)-2-methylbut-2-enoate (PubChem CID 6440558) has the molecular formula C20H26O4 and a molecular weight of 330.42 g/mol. Its IUPAC name is [(4aR,5R,6S,9aR)-3,4a,5-trimethyl-2-oxo-4,5,6,7,8,9a-hexahydrobenzo[f][1]benzofuran-6-yl] (Z)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(4aR,5R,6S,9aR)-3,4a,5-trimethyl-2-oxo-4,5,6,7,8,9a-hexahydrobenzo[f][1]benzofuran-6-yl] (Z)-2-methylbut-2-enoate
PubChem CID6440558
Molecular FormulaC20H26O4
Molecular Weight330.42 g/mol
Exact Mass330.18
IUPAC Name[(4aR,5R,6S,9aR)-3,4a,5-trimethyl-2-oxo-4,5,6,7,8,9a-hexahydrobenzo[f][1]benzofuran-6-yl] (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)O[C@H]1CCC2=C[C@H]3OC(=O)C(C)=C3C[C@]2(C)[C@H]1C
InChIInChI=1S/C20H26O4/c1-6-11(2)18(21)23-16-8-7-14-9-17-15(12(3)19(22)24-17)10-20(14,5)13(16)4/h6,9,13,16-17H,7-8,10H2,1-5H3/b11-6-/t13-,16-,17+,20+/m0/s1
InChIKeyKBPMNOLIWDLUPI-NJXRHRCWSA-N
XLogP3.87
TPSA52.60 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 ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of [(4aR,5R,6S,9aR)-3,4a,5-trimethyl-2-oxo-4,5,6,7,8,9a-hexahydrobenzo[f][1]benzofuran-6-yl] (Z)-2-methylbut-2-enoate?
The IUPAC name of [(4aR,5R,6S,9aR)-3,4a,5-trimethyl-2-oxo-4,5,6,7,8,9a-hexahydrobenzo[f][1]benzofuran-6-yl] (Z)-2-methylbut-2-enoate (CID 6440558) is [(4aR,5R,6S,9aR)-3,4a,5-trimethyl-2-oxo-4,5,6,7,8,9a-hexahydrobenzo[f][1]benzofuran-6-yl] (Z)-2-methylbut-2-enoate.
What is the SMILES notation for [(4aR,5R,6S,9aR)-3,4a,5-trimethyl-2-oxo-4,5,6,7,8,9a-hexahydrobenzo[f][1]benzofuran-6-yl] (Z)-2-methylbut-2-enoate?
The canonical SMILES for [(4aR,5R,6S,9aR)-3,4a,5-trimethyl-2-oxo-4,5,6,7,8,9a-hexahydrobenzo[f][1]benzofuran-6-yl] (Z)-2-methylbut-2-enoate is C/C=C(/C)C(=O)O[C@H]1CCC2=C[C@H]3OC(=O)C(C)=C3C[C@]2(C)[C@H]1C.
What is the InChIKey of [(4aR,5R,6S,9aR)-3,4a,5-trimethyl-2-oxo-4,5,6,7,8,9a-hexahydrobenzo[f][1]benzofuran-6-yl] (Z)-2-methylbut-2-enoate?
The InChIKey is KBPMNOLIWDLUPI-NJXRHRCWSA-N. The full InChI is InChI=1S/C20H26O4/c1-6-11(2)18(21)23-16-8-7-14-9-17-15(12(3)19(22)24-17)10-20(14,5)13(16)4/h6,9,13,16-17H,7-8,10H2,1-5H3/b11-6-/t13-,16-,17+,20+/m0/s1.
What are the key properties of [(4aR,5R,6S,9aR)-3,4a,5-trimethyl-2-oxo-4,5,6,7,8,9a-hexahydrobenzo[f][1]benzofuran-6-yl] (Z)-2-methylbut-2-enoate?
[(4aR,5R,6S,9aR)-3,4a,5-trimethyl-2-oxo-4,5,6,7,8,9a-hexahydrobenzo[f][1]benzofuran-6-yl] (Z)-2-methylbut-2-enoate has a molecular weight of 330.42 g/mol, XLogP of 3.87, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,5R,6S,9aR)-3,4a,5-trimethyl-2-oxo-4,5,6,7,8,9a-hexahydrobenzo[f][1]benzofuran-6-yl] (Z)-2-methylbut-2-enoate is sourced from PubChem (CID 6440558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).