[(4R,5aR,6R,9aS,9bR)-6-hydroxy-3-(hydroxymethyl)-5a-methyl-9-methylidene-2-oxo-5,6,7,8,9a,9b-hexahydro-4H-benzo[g][1]benzofuran-4-yl] (E)-2-methylbut-2-enoate

C20H26O6 — CID 101288309

IUPAC[(4R,5aR,6R,9aS,9bR)-6-hydroxy-3-(hydroxymethyl)-5a-methyl-9-methylidene-2-oxo-5,6,7,8,9a,9b-hexahydro-4H-benzo[g][1]benzofuran-4-yl] (E)-2-methylbut-2-enoate
SMILESC=C1CC[C@@H](O)[C@]2(C)C[C@@H](OC(=O)/C(C)=C/C)C3=C(CO)C(=O)O[C@@H]3[C@@H]12
InChIInChI=1S/C20H26O6/c1-5-10(2)18(23)25-13-8-20(4)14(22)7-6-11(3)16(20)17-15(13)12(9-21)19(24)26-17/h5,13-14,16-17,21-22H,3,6-9H2,1-2,4H3/b10-5+/t13-,14-,16-,17+,20+/m1/s1
InChIKeyDWQGFLLRGZHSCV-BMVFIXOLSA-N
MW362.42 g/mol
LogP1.82
Rot. Bonds3

About [(4R,5aR,6R,9aS,9bR)-6-hydroxy-3-(hydroxymethyl)-5a-methyl-9-methylidene-2-oxo-5,6,7,8,9a,9b-hexahydro-4H-benzo[g][1]benzofuran-4-yl] (E)-2-methylbut-2-enoate

[(4R,5aR,6R,9aS,9bR)-6-hydroxy-3-(hydroxymethyl)-5a-methyl-9-methylidene-2-oxo-5,6,7,8,9a,9b-hexahydro-4H-benzo[g][1]benzofuran-4-yl] (E)-2-methylbut-2-enoate (PubChem CID 101288309) has the molecular formula C20H26O6 and a molecular weight of 362.42 g/mol. Its IUPAC name is [(4R,5aR,6R,9aS,9bR)-6-hydroxy-3-(hydroxymethyl)-5a-methyl-9-methylidene-2-oxo-5,6,7,8,9a,9b-hexahydro-4H-benzo[g][1]benzofuran-4-yl] (E)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(4R,5aR,6R,9aS,9bR)-6-hydroxy-3-(hydroxymethyl)-5a-methyl-9-methylidene-2-oxo-5,6,7,8,9a,9b-hexahydro-4H-benzo[g][1]benzofuran-4-yl] (E)-2-methylbut-2-enoate
PubChem CID101288309
Molecular FormulaC20H26O6
Molecular Weight362.42 g/mol
Exact Mass362.17
IUPAC Name[(4R,5aR,6R,9aS,9bR)-6-hydroxy-3-(hydroxymethyl)-5a-methyl-9-methylidene-2-oxo-5,6,7,8,9a,9b-hexahydro-4H-benzo[g][1]benzofuran-4-yl] (E)-2-methylbut-2-enoate
SMILESC=C1CC[C@@H](O)[C@]2(C)C[C@@H](OC(=O)/C(C)=C/C)C3=C(CO)C(=O)O[C@@H]3[C@@H]12
InChIInChI=1S/C20H26O6/c1-5-10(2)18(23)25-13-8-20(4)14(22)7-6-11(3)16(20)17-15(13)12(9-21)19(24)26-17/h5,13-14,16-17,21-22H,3,6-9H2,1-2,4H3/b10-5+/t13-,14-,16-,17+,20+/m1/s1
InChIKeyDWQGFLLRGZHSCV-BMVFIXOLSA-N
XLogP1.82
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.42
LogP ≤ 51.82
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 [(4R,5aR,6R,9aS,9bR)-6-hydroxy-3-(hydroxymethyl)-5a-methyl-9-methylidene-2-oxo-5,6,7,8,9a,9b-hexahydro-4H-benzo[g][1]benzofuran-4-yl] (E)-2-methylbut-2-enoate with MolForge

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Related Compounds

[(3aR,4S,5aR,6R,9aS,9bR)-6-hydroxy-5a-methyl-3,9-dimethylidene-2-oxo-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-4-yl] (Z)-2-methylbut-2-enoate
CID 14037314
[(3aR,4R,5aR,6R,9aS,9bR)-6-hydroxy-5a-methyl-3,9-dimethylidene-2-oxo-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-4-yl] (Z)-2-(hydroxymethyl)but-2-enoate
CID 162925962
(3aR,4S,5aR,6S,9aR,9bR)-4,6-dihydroxy-5a-methyl-3,9-dimethylidene-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-2-one
CID 50987396
[(3aR,4R,4aS,8R,8aR,9aS)-8-hydroxy-5,8a-dimethyl-3-methylidene-2-oxo-4,4a,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-4-yl] 2-methylbut-2-enoate
CID 162963921
(6-acetyloxy-3,5a-dimethyl-9-methylidene-2-oxo-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-3-yl) 2-methylbut-2-enoate
CID 162940774
[3-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] 2-methylbut-2-enoate
CID 163051577
[2-(acetyloxymethyl)-3,5-dihydroxy-6-[(5-hydroxy-4a-methyl-8-methylidene-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl)oxy]oxan-4-yl] 2-methylbut-2-enoate
CID 162863505
(3S,3aR,4S,5aR,6R,9aR,9bR)-4,6-dihydroxy-3,5a-dimethyl-9-methylidene-3a,4,5,6,7,8,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2-one
CID 163187580
[(2Z,4R,8R,9R,12S)-1,12-dihydroxy-2-(hydroxymethyl)-11-methyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-9-yl] (Z)-2-methylbut-2-enoate
CID 5458733
(4,8,9-trihydroxy-8a-methyl-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-6-yl) 2-methylbut-2-enoate
CID 163045318
[(3aR,4R,6R,10Z,11aS)-6-hydroxy-10-(hydroxymethyl)-6-methyl-3-methylidene-2,9-dioxo-3a,4,5,7,8,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate
CID 162912778
[(4Z)-4-[2-[(1R,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-5-oxooxolan-3-yl] acetate
CID 10271833

Frequently Asked Questions

What is the IUPAC name of [(4R,5aR,6R,9aS,9bR)-6-hydroxy-3-(hydroxymethyl)-5a-methyl-9-methylidene-2-oxo-5,6,7,8,9a,9b-hexahydro-4H-benzo[g][1]benzofuran-4-yl] (E)-2-methylbut-2-enoate?
The IUPAC name of [(4R,5aR,6R,9aS,9bR)-6-hydroxy-3-(hydroxymethyl)-5a-methyl-9-methylidene-2-oxo-5,6,7,8,9a,9b-hexahydro-4H-benzo[g][1]benzofuran-4-yl] (E)-2-methylbut-2-enoate (CID 101288309) is [(4R,5aR,6R,9aS,9bR)-6-hydroxy-3-(hydroxymethyl)-5a-methyl-9-methylidene-2-oxo-5,6,7,8,9a,9b-hexahydro-4H-benzo[g][1]benzofuran-4-yl] (E)-2-methylbut-2-enoate.
What is the SMILES notation for [(4R,5aR,6R,9aS,9bR)-6-hydroxy-3-(hydroxymethyl)-5a-methyl-9-methylidene-2-oxo-5,6,7,8,9a,9b-hexahydro-4H-benzo[g][1]benzofuran-4-yl] (E)-2-methylbut-2-enoate?
The canonical SMILES for [(4R,5aR,6R,9aS,9bR)-6-hydroxy-3-(hydroxymethyl)-5a-methyl-9-methylidene-2-oxo-5,6,7,8,9a,9b-hexahydro-4H-benzo[g][1]benzofuran-4-yl] (E)-2-methylbut-2-enoate is C=C1CC[C@@H](O)[C@]2(C)C[C@@H](OC(=O)/C(C)=C/C)C3=C(CO)C(=O)O[C@@H]3[C@@H]12.
What is the InChIKey of [(4R,5aR,6R,9aS,9bR)-6-hydroxy-3-(hydroxymethyl)-5a-methyl-9-methylidene-2-oxo-5,6,7,8,9a,9b-hexahydro-4H-benzo[g][1]benzofuran-4-yl] (E)-2-methylbut-2-enoate?
The InChIKey is DWQGFLLRGZHSCV-BMVFIXOLSA-N. The full InChI is InChI=1S/C20H26O6/c1-5-10(2)18(23)25-13-8-20(4)14(22)7-6-11(3)16(20)17-15(13)12(9-21)19(24)26-17/h5,13-14,16-17,21-22H,3,6-9H2,1-2,4H3/b10-5+/t13-,14-,16-,17+,20+/m1/s1.
What are the key properties of [(4R,5aR,6R,9aS,9bR)-6-hydroxy-3-(hydroxymethyl)-5a-methyl-9-methylidene-2-oxo-5,6,7,8,9a,9b-hexahydro-4H-benzo[g][1]benzofuran-4-yl] (E)-2-methylbut-2-enoate?
[(4R,5aR,6R,9aS,9bR)-6-hydroxy-3-(hydroxymethyl)-5a-methyl-9-methylidene-2-oxo-5,6,7,8,9a,9b-hexahydro-4H-benzo[g][1]benzofuran-4-yl] (E)-2-methylbut-2-enoate has a molecular weight of 362.42 g/mol, XLogP of 1.82, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5aR,6R,9aS,9bR)-6-hydroxy-3-(hydroxymethyl)-5a-methyl-9-methylidene-2-oxo-5,6,7,8,9a,9b-hexahydro-4H-benzo[g][1]benzofuran-4-yl] (E)-2-methylbut-2-enoate is sourced from PubChem (CID 101288309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).