[(5S,7S)-9-hydroxy-3,4,5-trimethyl-8-oxo-6,7-dihydro-5H-benzo[f][1]benzofuran-7-yl] (Z)-2-methylbut-2-enoate

C20H22O5 — CID 163195350

IUPAC[(5S,7S)-9-hydroxy-3,4,5-trimethyl-8-oxo-6,7-dihydro-5H-benzo[f][1]benzofuran-7-yl] (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)O[C@H]1C[C@H](C)c2c(c(O)c3occ(C)c3c2C)C1=O
InChIInChI=1S/C20H22O5/c1-6-9(2)20(23)25-13-7-10(3)14-12(5)15-11(4)8-24-19(15)18(22)16(14)17(13)21/h6,8,10,13,22H,7H2,1-5H3/b9-6-/t10-,13-/m0/s1
InChIKeyPCKTVUSCRGCLKU-NSFRVAJKSA-N
MW342.39 g/mol
LogP4.32
Rot. Bonds2

About [(5S,7S)-9-hydroxy-3,4,5-trimethyl-8-oxo-6,7-dihydro-5H-benzo[f][1]benzofuran-7-yl] (Z)-2-methylbut-2-enoate

[(5S,7S)-9-hydroxy-3,4,5-trimethyl-8-oxo-6,7-dihydro-5H-benzo[f][1]benzofuran-7-yl] (Z)-2-methylbut-2-enoate (PubChem CID 163195350) has the molecular formula C20H22O5 and a molecular weight of 342.39 g/mol. Its IUPAC name is [(5S,7S)-9-hydroxy-3,4,5-trimethyl-8-oxo-6,7-dihydro-5H-benzo[f][1]benzofuran-7-yl] (Z)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(5S,7S)-9-hydroxy-3,4,5-trimethyl-8-oxo-6,7-dihydro-5H-benzo[f][1]benzofuran-7-yl] (Z)-2-methylbut-2-enoate
PubChem CID163195350
Molecular FormulaC20H22O5
Molecular Weight342.39 g/mol
Exact Mass342.15
IUPAC Name[(5S,7S)-9-hydroxy-3,4,5-trimethyl-8-oxo-6,7-dihydro-5H-benzo[f][1]benzofuran-7-yl] (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)O[C@H]1C[C@H](C)c2c(c(O)c3occ(C)c3c2C)C1=O
InChIInChI=1S/C20H22O5/c1-6-9(2)20(23)25-13-7-10(3)14-12(5)15-11(4)8-24-19(15)18(22)16(14)17(13)21/h6,8,10,13,22H,7H2,1-5H3/b9-6-/t10-,13-/m0/s1
InChIKeyPCKTVUSCRGCLKU-NSFRVAJKSA-N
XLogP4.32
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(5S,7S)-9-hydroxy-3,4,5-trimethyl-8-oxo-6,7-dihydro-5H-benzo[f][1]benzofuran-7-yl] (Z)-2-methylbut-2-enoate?
The IUPAC name of [(5S,7S)-9-hydroxy-3,4,5-trimethyl-8-oxo-6,7-dihydro-5H-benzo[f][1]benzofuran-7-yl] (Z)-2-methylbut-2-enoate (CID 163195350) is [(5S,7S)-9-hydroxy-3,4,5-trimethyl-8-oxo-6,7-dihydro-5H-benzo[f][1]benzofuran-7-yl] (Z)-2-methylbut-2-enoate.
What is the SMILES notation for [(5S,7S)-9-hydroxy-3,4,5-trimethyl-8-oxo-6,7-dihydro-5H-benzo[f][1]benzofuran-7-yl] (Z)-2-methylbut-2-enoate?
The canonical SMILES for [(5S,7S)-9-hydroxy-3,4,5-trimethyl-8-oxo-6,7-dihydro-5H-benzo[f][1]benzofuran-7-yl] (Z)-2-methylbut-2-enoate is C/C=C(/C)C(=O)O[C@H]1C[C@H](C)c2c(c(O)c3occ(C)c3c2C)C1=O.
What is the InChIKey of [(5S,7S)-9-hydroxy-3,4,5-trimethyl-8-oxo-6,7-dihydro-5H-benzo[f][1]benzofuran-7-yl] (Z)-2-methylbut-2-enoate?
The InChIKey is PCKTVUSCRGCLKU-NSFRVAJKSA-N. The full InChI is InChI=1S/C20H22O5/c1-6-9(2)20(23)25-13-7-10(3)14-12(5)15-11(4)8-24-19(15)18(22)16(14)17(13)21/h6,8,10,13,22H,7H2,1-5H3/b9-6-/t10-,13-/m0/s1.
What are the key properties of [(5S,7S)-9-hydroxy-3,4,5-trimethyl-8-oxo-6,7-dihydro-5H-benzo[f][1]benzofuran-7-yl] (Z)-2-methylbut-2-enoate?
[(5S,7S)-9-hydroxy-3,4,5-trimethyl-8-oxo-6,7-dihydro-5H-benzo[f][1]benzofuran-7-yl] (Z)-2-methylbut-2-enoate has a molecular weight of 342.39 g/mol, XLogP of 4.32, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S,7S)-9-hydroxy-3,4,5-trimethyl-8-oxo-6,7-dihydro-5H-benzo[f][1]benzofuran-7-yl] (Z)-2-methylbut-2-enoate is sourced from PubChem (CID 163195350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).