[(4S,4aR,5R,8S,8aR)-4,8a-dihydroxy-3,4a,5-trimethyl-2-oxo-5,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-8-yl] 2-methylbut-2-enoate

C20H26O6 — CID 162853747

IUPAC[(4S,4aR,5R,8S,8aR)-4,8a-dihydroxy-3,4a,5-trimethyl-2-oxo-5,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-8-yl] 2-methylbut-2-enoate
SMILESCC=C(C)C(=O)O[C@H]1CC[C@@H](C)[C@]2(C)[C@H](O)C3=C(C)C(=O)OC3=C[C@]12O
InChIInChI=1S/C20H26O6/c1-6-10(2)17(22)26-14-8-7-11(3)19(5)16(21)15-12(4)18(23)25-13(15)9-20(14,19)24/h6,9,11,14,16,21,24H,7-8H2,1-5H3/t11-,14+,16-,19-,20+/m1/s1
InChIKeyJEYGGYOYAPLJFZ-LBWVTFLVSA-N
MW362.42 g/mol
LogP2.16
Rot. Bonds2

About [(4S,4aR,5R,8S,8aR)-4,8a-dihydroxy-3,4a,5-trimethyl-2-oxo-5,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-8-yl] 2-methylbut-2-enoate

[(4S,4aR,5R,8S,8aR)-4,8a-dihydroxy-3,4a,5-trimethyl-2-oxo-5,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-8-yl] 2-methylbut-2-enoate (PubChem CID 162853747) has the molecular formula C20H26O6 and a molecular weight of 362.42 g/mol. Its IUPAC name is [(4S,4aR,5R,8S,8aR)-4,8a-dihydroxy-3,4a,5-trimethyl-2-oxo-5,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-8-yl] 2-methylbut-2-enoate.

Molecular Properties

Compound Name[(4S,4aR,5R,8S,8aR)-4,8a-dihydroxy-3,4a,5-trimethyl-2-oxo-5,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-8-yl] 2-methylbut-2-enoate
PubChem CID162853747
Molecular FormulaC20H26O6
Molecular Weight362.42 g/mol
Exact Mass362.17
IUPAC Name[(4S,4aR,5R,8S,8aR)-4,8a-dihydroxy-3,4a,5-trimethyl-2-oxo-5,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-8-yl] 2-methylbut-2-enoate
SMILESCC=C(C)C(=O)O[C@H]1CC[C@@H](C)[C@]2(C)[C@H](O)C3=C(C)C(=O)OC3=C[C@]12O
InChIInChI=1S/C20H26O6/c1-6-10(2)17(22)26-14-8-7-11(3)19(5)16(21)15-12(4)18(23)25-13(15)9-20(14,19)24/h6,9,11,14,16,21,24H,7-8H2,1-5H3/t11-,14+,16-,19-,20+/m1/s1
InChIKeyJEYGGYOYAPLJFZ-LBWVTFLVSA-N
XLogP2.16
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.42
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

(8a,9-dihydroxy-3,4a,5-trimethyl-2-oxo-5,6,7,8,9,9a-hexahydro-4H-benzo[f][1]benzofuran-8-yl) 2-methylbut-2-enoate
CID 162955970
[(4S,4aS,5S,8aR)-8a-hydroxy-3,4a,5-trimethyl-2,8-dioxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-4-yl] propanoate
CID 163019484
[(4R,4aR,5R,8aS)-8a-hydroxy-3,4a,5-trimethyl-2,8-dioxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-4-yl] 2-methylpropanoate
CID 101456858
(8a-hydroxy-3,4a,5-trimethyl-2,8-dioxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-4-yl) propanoate
CID 163019483
[(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
[(1R,8S,10R,11S)-11-hydroxy-6-(hydroxymethyl)-1,10-dimethyl-5-oxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6-dien-8-yl] 2-methylbut-2-enoate
CID 162865584
[(1S,9S)-4,9-dimethyl-13-methylidene-5-oxo-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-3,7-dien-2-yl] acetate
CID 154790791
[(4S,4aR,5S)-3,4a,5-trimethyl-2,7-dioxo-5,6-dihydro-4H-benzo[f][1]benzofuran-4-yl] 2-methylprop-2-enoate
CID 132554816
(5-hydroxy-6,6,9a-trimethyl-1-oxo-4,5,5a,7,8,9-hexahydro-3H-benzo[e][2]benzofuran-7-yl) 2-methylbut-2-enoate
CID 156602849
[6-(acetyloxymethyl)-10-hydroxy-1,10-dimethyl-5-oxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6-dien-8-yl] 2-methylbut-2-enoate
CID 162895470
[(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
(4-hydroxy-3,4a,5-trimethyl-9-oxo-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-8-yl) 2-methylbut-2-enoate
CID 162988359

Frequently Asked Questions

What is the IUPAC name of [(4S,4aR,5R,8S,8aR)-4,8a-dihydroxy-3,4a,5-trimethyl-2-oxo-5,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-8-yl] 2-methylbut-2-enoate?
The IUPAC name of [(4S,4aR,5R,8S,8aR)-4,8a-dihydroxy-3,4a,5-trimethyl-2-oxo-5,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-8-yl] 2-methylbut-2-enoate (CID 162853747) is [(4S,4aR,5R,8S,8aR)-4,8a-dihydroxy-3,4a,5-trimethyl-2-oxo-5,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-8-yl] 2-methylbut-2-enoate.
What is the SMILES notation for [(4S,4aR,5R,8S,8aR)-4,8a-dihydroxy-3,4a,5-trimethyl-2-oxo-5,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-8-yl] 2-methylbut-2-enoate?
The canonical SMILES for [(4S,4aR,5R,8S,8aR)-4,8a-dihydroxy-3,4a,5-trimethyl-2-oxo-5,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-8-yl] 2-methylbut-2-enoate is CC=C(C)C(=O)O[C@H]1CC[C@@H](C)[C@]2(C)[C@H](O)C3=C(C)C(=O)OC3=C[C@]12O.
What is the InChIKey of [(4S,4aR,5R,8S,8aR)-4,8a-dihydroxy-3,4a,5-trimethyl-2-oxo-5,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-8-yl] 2-methylbut-2-enoate?
The InChIKey is JEYGGYOYAPLJFZ-LBWVTFLVSA-N. The full InChI is InChI=1S/C20H26O6/c1-6-10(2)17(22)26-14-8-7-11(3)19(5)16(21)15-12(4)18(23)25-13(15)9-20(14,19)24/h6,9,11,14,16,21,24H,7-8H2,1-5H3/t11-,14+,16-,19-,20+/m1/s1.
What are the key properties of [(4S,4aR,5R,8S,8aR)-4,8a-dihydroxy-3,4a,5-trimethyl-2-oxo-5,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-8-yl] 2-methylbut-2-enoate?
[(4S,4aR,5R,8S,8aR)-4,8a-dihydroxy-3,4a,5-trimethyl-2-oxo-5,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-8-yl] 2-methylbut-2-enoate has a molecular weight of 362.42 g/mol, XLogP of 2.16, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,4aR,5R,8S,8aR)-4,8a-dihydroxy-3,4a,5-trimethyl-2-oxo-5,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-8-yl] 2-methylbut-2-enoate is sourced from PubChem (CID 162853747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).