[(4S,4aR,5S,7R)-7-hydroxy-4a,5-dimethyl-9-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-4-yl] (Z)-2-methylbut-2-enoate

C19H22O5 — CID 162820138

IUPAC[(4S,4aR,5S,7R)-7-hydroxy-4a,5-dimethyl-9-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-4-yl] (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)O[C@@H]1c2ccoc2C(=O)C2=C[C@H](O)C[C@H](C)[C@]21C
InChIInChI=1S/C19H22O5/c1-5-10(2)18(22)24-17-13-6-7-23-16(13)15(21)14-9-12(20)8-11(3)19(14,17)4/h5-7,9,11-12,17,20H,8H2,1-4H3/b10-5-/t11-,12+,17+,19+/m0/s1
InChIKeyVWUPQZXUHCYORA-ZEQRYJAYSA-N
MW330.38 g/mol
LogP3.36
Rot. Bonds2

About [(4S,4aR,5S,7R)-7-hydroxy-4a,5-dimethyl-9-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-4-yl] (Z)-2-methylbut-2-enoate

[(4S,4aR,5S,7R)-7-hydroxy-4a,5-dimethyl-9-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-4-yl] (Z)-2-methylbut-2-enoate (PubChem CID 162820138) has the molecular formula C19H22O5 and a molecular weight of 330.38 g/mol. Its IUPAC name is [(4S,4aR,5S,7R)-7-hydroxy-4a,5-dimethyl-9-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-4-yl] (Z)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(4S,4aR,5S,7R)-7-hydroxy-4a,5-dimethyl-9-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-4-yl] (Z)-2-methylbut-2-enoate
PubChem CID162820138
Molecular FormulaC19H22O5
Molecular Weight330.38 g/mol
Exact Mass330.15
IUPAC Name[(4S,4aR,5S,7R)-7-hydroxy-4a,5-dimethyl-9-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-4-yl] (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)O[C@@H]1c2ccoc2C(=O)C2=C[C@H](O)C[C@H](C)[C@]21C
InChIInChI=1S/C19H22O5/c1-5-10(2)18(22)24-17-13-6-7-23-16(13)15(21)14-9-12(20)8-11(3)19(14,17)4/h5-7,9,11-12,17,20H,8H2,1-4H3/b10-5-/t11-,12+,17+,19+/m0/s1
InChIKeyVWUPQZXUHCYORA-ZEQRYJAYSA-N
XLogP3.36
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 53.36
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,7R)-7-hydroxy-4a,5-dimethyl-9-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-4-yl] (Z)-2-methylbut-2-enoate with MolForge

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Related Compounds

[(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
[(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
(9-hydroxy-5,7,7,11-tetramethyl-4-oxo-6-tricyclo[6.3.0.01,5]undec-2-enyl) 2-methylbut-2-enoate
CID 85224353
[(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,5R,6R,8aR)-6-hydroxy-3,4a,5-trimethyl-9-oxo-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-4-yl] (Z)-2-methylbut-2-enoate
CID 163190919
[(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
5,12-dihydroxy-2,3,11,11-tetramethyl-10-oxatricyclo[7.2.1.02,7]dodec-6-en-8-one
CID 574642
[(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
[(1R,3R,4R,4aS,6R,8aR)-6-hydroxy-3,4,8,8a-tetramethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-1,2,3,4a,5,6-hexahydronaphthalen-1-yl] (E)-2-methylbut-2-enoate
CID 162974831
[(1S,4S,5R,6R,9R,10R,12R,14R)-4,5-dihydroxy-3,7,11,11,14-pentamethyl-15-oxo-6-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 2-methylbut-2-enoate
CID 121231384
(5,6-dihydroxy-3,7,11,11,14-pentamethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl) 2-methylbut-2-enoate
CID 77389706

Frequently Asked Questions

What is the IUPAC name of [(4S,4aR,5S,7R)-7-hydroxy-4a,5-dimethyl-9-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-4-yl] (Z)-2-methylbut-2-enoate?
The IUPAC name of [(4S,4aR,5S,7R)-7-hydroxy-4a,5-dimethyl-9-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-4-yl] (Z)-2-methylbut-2-enoate (CID 162820138) is [(4S,4aR,5S,7R)-7-hydroxy-4a,5-dimethyl-9-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-4-yl] (Z)-2-methylbut-2-enoate.
What is the SMILES notation for [(4S,4aR,5S,7R)-7-hydroxy-4a,5-dimethyl-9-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-4-yl] (Z)-2-methylbut-2-enoate?
The canonical SMILES for [(4S,4aR,5S,7R)-7-hydroxy-4a,5-dimethyl-9-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-4-yl] (Z)-2-methylbut-2-enoate is C/C=C(/C)C(=O)O[C@@H]1c2ccoc2C(=O)C2=C[C@H](O)C[C@H](C)[C@]21C.
What is the InChIKey of [(4S,4aR,5S,7R)-7-hydroxy-4a,5-dimethyl-9-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-4-yl] (Z)-2-methylbut-2-enoate?
The InChIKey is VWUPQZXUHCYORA-ZEQRYJAYSA-N. The full InChI is InChI=1S/C19H22O5/c1-5-10(2)18(22)24-17-13-6-7-23-16(13)15(21)14-9-12(20)8-11(3)19(14,17)4/h5-7,9,11-12,17,20H,8H2,1-4H3/b10-5-/t11-,12+,17+,19+/m0/s1.
What are the key properties of [(4S,4aR,5S,7R)-7-hydroxy-4a,5-dimethyl-9-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-4-yl] (Z)-2-methylbut-2-enoate?
[(4S,4aR,5S,7R)-7-hydroxy-4a,5-dimethyl-9-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-4-yl] (Z)-2-methylbut-2-enoate has a molecular weight of 330.38 g/mol, XLogP of 3.36, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,4aR,5S,7R)-7-hydroxy-4a,5-dimethyl-9-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-4-yl] (Z)-2-methylbut-2-enoate is sourced from PubChem (CID 162820138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).