[(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

C20H26O5 — CID 11727702

IUPAC[(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
SMILESC/C=C(/C)C(=O)O[C@@H]1C2=C(C)C(=O)O[C@]2(O)CC2=CCC[C@H](C)[C@]21C
InChIInChI=1S/C20H26O5/c1-6-11(2)17(21)24-16-15-13(4)18(22)25-20(15,23)10-14-9-7-8-12(3)19(14,16)5/h6,9,12,16,23H,7-8,10H2,1-5H3/b11-6-/t12-,16+,19+,20+/m0/s1
InChIKeyWQHFMPJKDVURIK-FIVJDQCNSA-N
MW346.42 g/mol
LogP3.19
Rot. Bonds2

About [(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

[(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 (PubChem CID 11727702) has the molecular formula C20H26O5 and a molecular weight of 346.42 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID11727702
Molecular FormulaC20H26O5
Molecular Weight346.42 g/mol
Exact Mass346.18
IUPAC Name[(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
SMILESC/C=C(/C)C(=O)O[C@@H]1C2=C(C)C(=O)O[C@]2(O)CC2=CCC[C@H](C)[C@]21C
InChIInChI=1S/C20H26O5/c1-6-11(2)17(21)24-16-15-13(4)18(22)25-20(15,23)10-14-9-7-8-12(3)19(14,16)5/h6,9,12,16,23H,7-8,10H2,1-5H3/b11-6-/t12-,16+,19+,20+/m0/s1
InChIKeyWQHFMPJKDVURIK-FIVJDQCNSA-N
XLogP3.19
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.42
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

(4S,4aR,5S,9aR)-9a-hydroxy-3,4a,5-trimethyl-4-trimethylsilyloxy-5,6,7,9-tetrahydro-4H-benzo[f][1]benzofuran-2-one
CID 11652946
(4S,4aR,5S,9aS)-4,9a-dihydroxy-3,4a,5-trimethyl-5,6,7,9-tetrahydro-4H-benzo[f][1]benzofuran-2-one
CID 102521129
[(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
(3,4a,5-trimethyl-2-oxo-4,5,6,7,9,9a-hexahydrobenzo[f][1]benzofuran-4-yl) 2-methylbut-2-enoate
CID 163048076
[(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
[(4S,4aR,5S)-3,4a,5-trimethyl-5,6,7,9-tetrahydro-4H-benzo[f][1]benzofuran-4-yl] (E)-2-methylbut-2-enoate
CID 101388863
[(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
(4,9a-dihydroxy-3,4a,5-trimethyl-2-oxo-5,6,7,9-tetrahydro-4H-benzo[f][1]benzofuran-6-yl) 3-methylpent-2-enoate
CID 163043544
[(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
[(4S,4aR,5S,9R)-9-hydroxy-3,4a,5-trimethyl-5,6,7,9-tetrahydro-4H-benzo[f][1]benzofuran-4-yl] 2-methylbut-2-enoate
CID 163000807
[(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
[(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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C/C=C(/C)C(=O)O[C@@H]1C2=C(C)C(=O)O[C@]2(O)CC2=CCC[C@H](C)[C@]21C.
What is the InChIKey of [(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?
The InChIKey is WQHFMPJKDVURIK-FIVJDQCNSA-N. The full InChI is InChI=1S/C20H26O5/c1-6-11(2)17(21)24-16-15-13(4)18(22)25-20(15,23)10-14-9-7-8-12(3)19(14,16)5/h6,9,12,16,23H,7-8,10H2,1-5H3/b11-6-/t12-,16+,19+,20+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 346.42 g/mol, XLogP of 3.19, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 11727702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).