(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

C19H24O6 — CID 163030161

IUPAC(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
SMILESC=C(C)C(=O)OC1CCC2(CO2)C2C3OC(=O)C(=C)C3C(O)CC12C
InChIInChI=1S/C19H24O6/c1-9(2)16(21)24-12-5-6-19(8-23-19)15-14-13(10(3)17(22)25-14)11(20)7-18(12,15)4/h11-15,20H,1,3,5-8H2,2,4H3
InChIKeyIRIGQRYPRJUOFS-UHFFFAOYSA-N
MW348.40 g/mol
LogP1.52
Rot. Bonds2

About (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

(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 (PubChem CID 163030161) has the molecular formula C19H24O6 and a molecular weight of 348.40 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID163030161
Molecular FormulaC19H24O6
Molecular Weight348.40 g/mol
Exact Mass348.16
IUPAC Name(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
SMILESC=C(C)C(=O)OC1CCC2(CO2)C2C3OC(=O)C(=C)C3C(O)CC12C
InChIInChI=1S/C19H24O6/c1-9(2)16(21)24-12-5-6-19(8-23-19)15-14-13(10(3)17(22)25-14)11(20)7-18(12,15)4/h11-15,20H,1,3,5-8H2,2,4H3
InChIKeyIRIGQRYPRJUOFS-UHFFFAOYSA-N
XLogP1.52
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

[5a-methyl-3-methylidene-4-(2-methylpropanoyloxy)-2-oxospiro[3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-9,2'-oxirane]-6-yl] 2-(hydroxymethyl)but-2-enoate
CID 162866828
(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
[(1S,2S,6R,7S,9R,10R,11S,12R,14S)-11-acetyloxy-7-hydroxy-9,14-dimethyl-5-methylidene-4-oxo-3,13-dioxatetracyclo[7.5.0.02,6.012,14]tetradecan-10-yl] 2-(hydroxymethyl)prop-2-enoate
CID 10982732
(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
(4,7-dihydroxy-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-6-yl) 2-methylbut-2-enoate
CID 162872767
[(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
(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
(2R,4R,5R,9S,11S,12S,13R)-2,4,11,12-tetrahydroxy-2,11-dimethyl-6-methylidene-8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecan-7-one
CID 10470746
[(3aR,4S,5aR,6R,7R,9aS,9bR)-4,7-dihydroxy-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-6-yl] 2-(hydroxymethyl)prop-2-enoate
CID 162932294
(7-acetyloxy-4-hydroxy-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-6-yl) 2-(hydroxymethyl)prop-2-enoate
CID 85410462
(4a-methyl-1-oxo-3,4,5,6,7,7a-hexahydrocyclopenta[c]pyran-5-yl) 2-methylprop-2-enoate
CID 22168882
4,6-dihydroxy-5a,9-dimethyl-3-methylidene-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-2-one
CID 14191287

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C(C)C(=O)OC1CCC2(CO2)C2C3OC(=O)C(=C)C3C(O)CC12C.
What is the InChIKey of (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?
The InChIKey is IRIGQRYPRJUOFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O6/c1-9(2)16(21)24-12-5-6-19(8-23-19)15-14-13(10(3)17(22)25-14)11(20)7-18(12,15)4/h11-15,20H,1,3,5-8H2,2,4H3.
What are the key properties of (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?
(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 has a molecular weight of 348.40 g/mol, XLogP of 1.52, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 163030161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).