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

C20H24O5 — CID 132554805

IUPAC[(4S,4aR,5S)-2-hydroxy-3,4a,5-trimethyl-7-oxo-2,4,5,6-tetrahydrobenzo[f][1]benzofuran-4-yl] (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)O[C@@H]1C2=C(C)C(O)OC2=CC2=CC(=O)C[C@H](C)[C@]21C
InChIInChI=1S/C20H24O5/c1-6-10(2)18(22)25-17-16-12(4)19(23)24-15(16)9-13-8-14(21)7-11(3)20(13,17)5/h6,8-9,11,17,19,23H,7H2,1-5H3/b10-6-/t11-,17+,19?,20+/m0/s1
InChIKeyXJOBFJHLSSCXFO-LVGCFLENSA-N
MW344.41 g/mol
LogP2.97
Rot. Bonds2

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

[(4S,4aR,5S)-2-hydroxy-3,4a,5-trimethyl-7-oxo-2,4,5,6-tetrahydrobenzo[f][1]benzofuran-4-yl] (Z)-2-methylbut-2-enoate (PubChem CID 132554805) has the molecular formula C20H24O5 and a molecular weight of 344.41 g/mol. Its IUPAC name is [(4S,4aR,5S)-2-hydroxy-3,4a,5-trimethyl-7-oxo-2,4,5,6-tetrahydrobenzo[f][1]benzofuran-4-yl] (Z)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(4S,4aR,5S)-2-hydroxy-3,4a,5-trimethyl-7-oxo-2,4,5,6-tetrahydrobenzo[f][1]benzofuran-4-yl] (Z)-2-methylbut-2-enoate
PubChem CID132554805
Molecular FormulaC20H24O5
Molecular Weight344.41 g/mol
Exact Mass344.16
IUPAC Name[(4S,4aR,5S)-2-hydroxy-3,4a,5-trimethyl-7-oxo-2,4,5,6-tetrahydrobenzo[f][1]benzofuran-4-yl] (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)O[C@@H]1C2=C(C)C(O)OC2=CC2=CC(=O)C[C@H](C)[C@]21C
InChIInChI=1S/C20H24O5/c1-6-10(2)18(22)25-17-16-12(4)19(23)24-15(16)9-13-8-14(21)7-11(3)20(13,17)5/h6,8-9,11,17,19,23H,7H2,1-5H3/b10-6-/t11-,17+,19?,20+/m0/s1
InChIKeyXJOBFJHLSSCXFO-LVGCFLENSA-N
XLogP2.97
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of [(4S,4aR,5S)-2-hydroxy-3,4a,5-trimethyl-7-oxo-2,4,5,6-tetrahydrobenzo[f][1]benzofuran-4-yl] (Z)-2-methylbut-2-enoate?
The IUPAC name of [(4S,4aR,5S)-2-hydroxy-3,4a,5-trimethyl-7-oxo-2,4,5,6-tetrahydrobenzo[f][1]benzofuran-4-yl] (Z)-2-methylbut-2-enoate (CID 132554805) is [(4S,4aR,5S)-2-hydroxy-3,4a,5-trimethyl-7-oxo-2,4,5,6-tetrahydrobenzo[f][1]benzofuran-4-yl] (Z)-2-methylbut-2-enoate.
What is the SMILES notation for [(4S,4aR,5S)-2-hydroxy-3,4a,5-trimethyl-7-oxo-2,4,5,6-tetrahydrobenzo[f][1]benzofuran-4-yl] (Z)-2-methylbut-2-enoate?
The canonical SMILES for [(4S,4aR,5S)-2-hydroxy-3,4a,5-trimethyl-7-oxo-2,4,5,6-tetrahydrobenzo[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)OC2=CC2=CC(=O)C[C@H](C)[C@]21C.
What is the InChIKey of [(4S,4aR,5S)-2-hydroxy-3,4a,5-trimethyl-7-oxo-2,4,5,6-tetrahydrobenzo[f][1]benzofuran-4-yl] (Z)-2-methylbut-2-enoate?
The InChIKey is XJOBFJHLSSCXFO-LVGCFLENSA-N. The full InChI is InChI=1S/C20H24O5/c1-6-10(2)18(22)25-17-16-12(4)19(23)24-15(16)9-13-8-14(21)7-11(3)20(13,17)5/h6,8-9,11,17,19,23H,7H2,1-5H3/b10-6-/t11-,17+,19?,20+/m0/s1.
What are the key properties of [(4S,4aR,5S)-2-hydroxy-3,4a,5-trimethyl-7-oxo-2,4,5,6-tetrahydrobenzo[f][1]benzofuran-4-yl] (Z)-2-methylbut-2-enoate?
[(4S,4aR,5S)-2-hydroxy-3,4a,5-trimethyl-7-oxo-2,4,5,6-tetrahydrobenzo[f][1]benzofuran-4-yl] (Z)-2-methylbut-2-enoate has a molecular weight of 344.41 g/mol, XLogP of 2.97, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,4aR,5S)-2-hydroxy-3,4a,5-trimethyl-7-oxo-2,4,5,6-tetrahydrobenzo[f][1]benzofuran-4-yl] (Z)-2-methylbut-2-enoate is sourced from PubChem (CID 132554805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).