(6,9-dihydroxy-5a,9-dimethyl-3-methylidene-2-oxo-3a,4,5,6,9a,9b-hexahydrobenzo[g][1]benzofuran-4-yl) 2-methylprop-2-enoate

C19H24O6 — CID 162842921

IUPAC(6,9-dihydroxy-5a,9-dimethyl-3-methylidene-2-oxo-3a,4,5,6,9a,9b-hexahydrobenzo[g][1]benzofuran-4-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1CC2(C)C(O)C=CC(C)(O)C2C2OC(=O)C(=C)C12
InChIInChI=1S/C19H24O6/c1-9(2)16(21)24-11-8-18(4)12(20)6-7-19(5,23)15(18)14-13(11)10(3)17(22)25-14/h6-7,11-15,20,23H,1,3,8H2,2,4-5H3
InChIKeyCJDCNWKOLLJGEK-UHFFFAOYSA-N
MW348.40 g/mol
LogP1.28
Rot. Bonds2

About (6,9-dihydroxy-5a,9-dimethyl-3-methylidene-2-oxo-3a,4,5,6,9a,9b-hexahydrobenzo[g][1]benzofuran-4-yl) 2-methylprop-2-enoate

(6,9-dihydroxy-5a,9-dimethyl-3-methylidene-2-oxo-3a,4,5,6,9a,9b-hexahydrobenzo[g][1]benzofuran-4-yl) 2-methylprop-2-enoate (PubChem CID 162842921) has the molecular formula C19H24O6 and a molecular weight of 348.40 g/mol. Its IUPAC name is (6,9-dihydroxy-5a,9-dimethyl-3-methylidene-2-oxo-3a,4,5,6,9a,9b-hexahydrobenzo[g][1]benzofuran-4-yl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(6,9-dihydroxy-5a,9-dimethyl-3-methylidene-2-oxo-3a,4,5,6,9a,9b-hexahydrobenzo[g][1]benzofuran-4-yl) 2-methylprop-2-enoate
PubChem CID162842921
Molecular FormulaC19H24O6
Molecular Weight348.40 g/mol
Exact Mass348.16
IUPAC Name(6,9-dihydroxy-5a,9-dimethyl-3-methylidene-2-oxo-3a,4,5,6,9a,9b-hexahydrobenzo[g][1]benzofuran-4-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1CC2(C)C(O)C=CC(C)(O)C2C2OC(=O)C(=C)C12
InChIInChI=1S/C19H24O6/c1-9(2)16(21)24-11-8-18(4)12(20)6-7-19(5,23)15(18)14-13(11)10(3)17(22)25-14/h6-7,11-15,20,23H,1,3,8H2,2,4-5H3
InChIKeyCJDCNWKOLLJGEK-UHFFFAOYSA-N
XLogP1.28
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 51.28
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 (6,9-dihydroxy-5a,9-dimethyl-3-methylidene-2-oxo-3a,4,5,6,9a,9b-hexahydrobenzo[g][1]benzofuran-4-yl) 2-methylprop-2-enoate with MolForge

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Related Compounds

[(1R,2S,4R,6R,7S,9S,11R,12S)-11-hydroxy-4-methyl-10,15-dimethylidene-14-oxo-5,8,13-trioxatetracyclo[10.3.0.04,6.07,9]pentadecan-2-yl] 2-methylprop-2-enoate
CID 23902359
(4-hydroxy-5a-methyl-3-methylidene-2-oxospiro[3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-9,2'-oxirane]-6-yl) 2-methylprop-2-enoate
CID 163030161
[(3aS,4R,6R,9S,10R,11aS)-6,9-dihydroxy-6,10-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,8,9,10,11,11a-octahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate
CID 163065822
[(1S,2S,4R,6S,7R,9R,11S,12R)-6-hydroxy-4,9-dimethyl-13-methylidene-14-oxo-3,8,15-trioxatetracyclo[10.3.0.02,4.07,9]pentadecan-11-yl] (Z)-2-methylbut-2-enoate
CID 163081756
(6-hydroxy-6,10-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl) 2-methylprop-2-enoate
CID 163086151
[(3aR,4R,6aS,9S,9aS,9bS)-6a,9-dihydroxy-9-methyl-3,6-dimethylidene-2-oxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] (Z)-4-acetyloxy-2-methylbut-2-enoate
CID 163071088
[(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
(6-hydroxy-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-4-yl) 2-(hydroxymethyl)prop-2-enoate
CID 162789985
[(4S,6E,9Z,11R,11aS)-11-hydroxy-6,10-dimethyl-3-methylidene-2,8-dioxo-4,5,11,11a-tetrahydro-3aH-cyclodeca[b]furan-4-yl] 2-methylprop-2-enoate
CID 166099528
(3aR,4S,5aR,9R,9aS,9bS)-4,9-dihydroxy-5a,9-dimethyl-3-methylidene-4,5,9a,9b-tetrahydro-3aH-benzo[g][1]benzofuran-2,6-dione
CID 162884076
[(3aS,4R,6aS,9S,9aR,9bR)-9-hydroxy-9-methyl-3,6-dimethylidene-2-oxo-3a,4,5,6a,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] 4-hydroxy-2-methylbut-2-enoate
CID 170924295
[(3aR,4S,6aR,7R,8S,9S,9bS)-9-(chloromethyl)-7,8,9-trihydroxy-3,6-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] 2-methylprop-2-enoate
CID 50990197

Frequently Asked Questions

What is the IUPAC name of (6,9-dihydroxy-5a,9-dimethyl-3-methylidene-2-oxo-3a,4,5,6,9a,9b-hexahydrobenzo[g][1]benzofuran-4-yl) 2-methylprop-2-enoate?
The IUPAC name of (6,9-dihydroxy-5a,9-dimethyl-3-methylidene-2-oxo-3a,4,5,6,9a,9b-hexahydrobenzo[g][1]benzofuran-4-yl) 2-methylprop-2-enoate (CID 162842921) is (6,9-dihydroxy-5a,9-dimethyl-3-methylidene-2-oxo-3a,4,5,6,9a,9b-hexahydrobenzo[g][1]benzofuran-4-yl) 2-methylprop-2-enoate.
What is the SMILES notation for (6,9-dihydroxy-5a,9-dimethyl-3-methylidene-2-oxo-3a,4,5,6,9a,9b-hexahydrobenzo[g][1]benzofuran-4-yl) 2-methylprop-2-enoate?
The canonical SMILES for (6,9-dihydroxy-5a,9-dimethyl-3-methylidene-2-oxo-3a,4,5,6,9a,9b-hexahydrobenzo[g][1]benzofuran-4-yl) 2-methylprop-2-enoate is C=C(C)C(=O)OC1CC2(C)C(O)C=CC(C)(O)C2C2OC(=O)C(=C)C12.
What is the InChIKey of (6,9-dihydroxy-5a,9-dimethyl-3-methylidene-2-oxo-3a,4,5,6,9a,9b-hexahydrobenzo[g][1]benzofuran-4-yl) 2-methylprop-2-enoate?
The InChIKey is CJDCNWKOLLJGEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O6/c1-9(2)16(21)24-11-8-18(4)12(20)6-7-19(5,23)15(18)14-13(11)10(3)17(22)25-14/h6-7,11-15,20,23H,1,3,8H2,2,4-5H3.
What are the key properties of (6,9-dihydroxy-5a,9-dimethyl-3-methylidene-2-oxo-3a,4,5,6,9a,9b-hexahydrobenzo[g][1]benzofuran-4-yl) 2-methylprop-2-enoate?
(6,9-dihydroxy-5a,9-dimethyl-3-methylidene-2-oxo-3a,4,5,6,9a,9b-hexahydrobenzo[g][1]benzofuran-4-yl) 2-methylprop-2-enoate has a molecular weight of 348.40 g/mol, XLogP of 1.28, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6,9-dihydroxy-5a,9-dimethyl-3-methylidene-2-oxo-3a,4,5,6,9a,9b-hexahydrobenzo[g][1]benzofuran-4-yl) 2-methylprop-2-enoate is sourced from PubChem (CID 162842921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).