[(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

C20H26O6 — CID 14287026

IUPAC[(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
SMILESC/C=C(/C)C(=O)O[C@H]1CC=C2C[C@@]3(O)OC(=O)C(C)=C3[C@@H](O)[C@]2(C)[C@H]1C
InChIInChI=1S/C20H26O6/c1-6-10(2)17(22)25-14-8-7-13-9-20(24)15(11(3)18(23)26-20)16(21)19(13,5)12(14)4/h6-7,12,14,16,21,24H,8-9H2,1-5H3/b10-6-/t12-,14-,16+,19+,20+/m0/s1
InChIKeyVNQVNYIPOUGYKN-LSNGLYKXSA-N
MW362.42 g/mol
LogP2.16
Rot. Bonds2

About [(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

[(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 (PubChem CID 14287026) has the molecular formula C20H26O6 and a molecular weight of 362.42 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID14287026
Molecular FormulaC20H26O6
Molecular Weight362.42 g/mol
Exact Mass362.17
IUPAC Name[(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
SMILESC/C=C(/C)C(=O)O[C@H]1CC=C2C[C@@]3(O)OC(=O)C(C)=C3[C@@H](O)[C@]2(C)[C@H]1C
InChIInChI=1S/C20H26O6/c1-6-10(2)17(22)25-14-8-7-13-9-20(24)15(11(3)18(23)26-20)16(21)19(13,5)12(14)4/h6-7,12,14,16,21,24H,8-9H2,1-5H3/b10-6-/t12-,14-,16+,19+,20+/m0/s1
InChIKeyVNQVNYIPOUGYKN-LSNGLYKXSA-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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(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 with MolForge

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Related Compounds

(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
[(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
(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,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
(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,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,5R,6S,9aR)-4-hydroxy-3,4a,5-trimethyl-2-oxo-4,5,6,7,9,9a-hexahydrobenzo[f][1]benzofuran-6-yl] 3-methylbut-2-enoate
CID 14287021
[(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,5R,6S,9aS)-4-methoxy-3,4a,5-trimethyl-2-oxo-4,5,6,7,8,9a-hexahydrobenzo[f][1]benzofuran-6-yl] (Z)-2-methylbut-2-enoate
CID 11325867
(3,4a,5-trimethyl-2-oxo-4,5,6,7,9,9a-hexahydrobenzo[f][1]benzofuran-4-yl) 2-methylbut-2-enoate
CID 163048076
[(1R,2S,4aS,8aR)-4a-hydroxy-1,7,8a-trimethyl-6-oxo-2,3,4,5-tetrahydro-1H-naphthalen-2-yl] (Z)-2-methylbut-2-enoate
CID 11335781
(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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C/C=C(/C)C(=O)O[C@H]1CC=C2C[C@@]3(O)OC(=O)C(C)=C3[C@@H](O)[C@]2(C)[C@H]1C.
What is the InChIKey of [(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?
The InChIKey is VNQVNYIPOUGYKN-LSNGLYKXSA-N. The full InChI is InChI=1S/C20H26O6/c1-6-10(2)17(22)25-14-8-7-13-9-20(24)15(11(3)18(23)26-20)16(21)19(13,5)12(14)4/h6-7,12,14,16,21,24H,8-9H2,1-5H3/b10-6-/t12-,14-,16+,19+,20+/m0/s1.
What are the key properties of [(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?
[(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 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,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 is sourced from PubChem (CID 14287026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).