[9-(hydroxymethyl)-5a-methyl-3-methylidene-2-oxo-4,5,6,7,8,9b-hexahydro-3aH-benzo[g][1]benzofuran-6-yl] 2-methylprop-2-enoate

C19H24O5 — CID 162904807

IUPAC[9-(hydroxymethyl)-5a-methyl-3-methylidene-2-oxo-4,5,6,7,8,9b-hexahydro-3aH-benzo[g][1]benzofuran-6-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1CCC(CO)=C2C3OC(=O)C(=C)C3CCC21C
InChIInChI=1S/C19H24O5/c1-10(2)17(21)23-14-6-5-12(9-20)15-16-13(7-8-19(14,15)4)11(3)18(22)24-16/h13-14,16,20H,1,3,5-9H2,2,4H3
InChIKeyDXUUYKZZAJEBSQ-UHFFFAOYSA-N
MW332.40 g/mol
LogP2.45
Rot. Bonds3

About [9-(hydroxymethyl)-5a-methyl-3-methylidene-2-oxo-4,5,6,7,8,9b-hexahydro-3aH-benzo[g][1]benzofuran-6-yl] 2-methylprop-2-enoate

[9-(hydroxymethyl)-5a-methyl-3-methylidene-2-oxo-4,5,6,7,8,9b-hexahydro-3aH-benzo[g][1]benzofuran-6-yl] 2-methylprop-2-enoate (PubChem CID 162904807) has the molecular formula C19H24O5 and a molecular weight of 332.40 g/mol. Its IUPAC name is [9-(hydroxymethyl)-5a-methyl-3-methylidene-2-oxo-4,5,6,7,8,9b-hexahydro-3aH-benzo[g][1]benzofuran-6-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[9-(hydroxymethyl)-5a-methyl-3-methylidene-2-oxo-4,5,6,7,8,9b-hexahydro-3aH-benzo[g][1]benzofuran-6-yl] 2-methylprop-2-enoate
PubChem CID162904807
Molecular FormulaC19H24O5
Molecular Weight332.40 g/mol
Exact Mass332.16
IUPAC Name[9-(hydroxymethyl)-5a-methyl-3-methylidene-2-oxo-4,5,6,7,8,9b-hexahydro-3aH-benzo[g][1]benzofuran-6-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1CCC(CO)=C2C3OC(=O)C(=C)C3CCC21C
InChIInChI=1S/C19H24O5/c1-10(2)17(21)23-14-6-5-12(9-20)15-16-13(7-8-19(14,15)4)11(3)18(22)24-16/h13-14,16,20H,1,3,5-9H2,2,4H3
InChIKeyDXUUYKZZAJEBSQ-UHFFFAOYSA-N
XLogP2.45
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3aS,5aR,6R,9bS)-6-hydroxy-9-(hydroxymethyl)-5a-methyl-3-methylidene-4,5,6,7,8,9b-hexahydro-3aH-benzo[g][1]benzofuran-2-one
CID 16756668
(3aS,5aS,6S,9bR)-6-hydroxy-5a,9-dimethyl-3-methylidene-4,5,6,7,8,9b-hexahydro-3aH-benzo[g][1]benzofuran-2-one
CID 14414343
(3aS,5aR,6R,9bR)-6-hydroxy-5a,9-dimethyl-3-methylidene-4,5,6,7,8,9b-hexahydro-3aH-benzo[g][1]benzofuran-2-one
CID 163101684
5a-(hydroxymethyl)-9-methyl-3-methylidene-3a,4,5,6,7,9b-hexahydrobenzo[g][1]benzofuran-2,8-dione
CID 162973480
(1S,4R,6R,9E,11S)-10-(hydroxymethyl)-4,9-dimethyl-14-methylidene-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-13-one
CID 163009537
(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
(4a-methyl-1-oxo-3,4,5,6,7,7a-hexahydrocyclopenta[c]pyran-5-yl) 2-methylprop-2-enoate
CID 22168882
(5,8a-dimethyl-3-methylidene-2-oxo-4,6,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-8-yl) 2-methylbutanoate
CID 162951526
(3aS,6S,7R,7aS)-6-ethenyl-7-(3-hydroxyprop-1-en-2-yl)-6-methyl-3-methylidene-4,5,7,7a-tetrahydro-3aH-1-benzofuran-2-one
CID 23253246
[(1R,2R,4S,10S,11S)-11-hydroxy-4-methyl-8,12-dimethylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradecan-10-yl] 2-methylprop-2-enoate
CID 162849817
(4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-5-yl) acetate
CID 162920942
[(10E)-6,10-bis(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,6,7,8,9,11a-octahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate
CID 24868442

Frequently Asked Questions

What is the IUPAC name of [9-(hydroxymethyl)-5a-methyl-3-methylidene-2-oxo-4,5,6,7,8,9b-hexahydro-3aH-benzo[g][1]benzofuran-6-yl] 2-methylprop-2-enoate?
The IUPAC name of [9-(hydroxymethyl)-5a-methyl-3-methylidene-2-oxo-4,5,6,7,8,9b-hexahydro-3aH-benzo[g][1]benzofuran-6-yl] 2-methylprop-2-enoate (CID 162904807) is [9-(hydroxymethyl)-5a-methyl-3-methylidene-2-oxo-4,5,6,7,8,9b-hexahydro-3aH-benzo[g][1]benzofuran-6-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [9-(hydroxymethyl)-5a-methyl-3-methylidene-2-oxo-4,5,6,7,8,9b-hexahydro-3aH-benzo[g][1]benzofuran-6-yl] 2-methylprop-2-enoate?
The canonical SMILES for [9-(hydroxymethyl)-5a-methyl-3-methylidene-2-oxo-4,5,6,7,8,9b-hexahydro-3aH-benzo[g][1]benzofuran-6-yl] 2-methylprop-2-enoate is C=C(C)C(=O)OC1CCC(CO)=C2C3OC(=O)C(=C)C3CCC21C.
What is the InChIKey of [9-(hydroxymethyl)-5a-methyl-3-methylidene-2-oxo-4,5,6,7,8,9b-hexahydro-3aH-benzo[g][1]benzofuran-6-yl] 2-methylprop-2-enoate?
The InChIKey is DXUUYKZZAJEBSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O5/c1-10(2)17(21)23-14-6-5-12(9-20)15-16-13(7-8-19(14,15)4)11(3)18(22)24-16/h13-14,16,20H,1,3,5-9H2,2,4H3.
What are the key properties of [9-(hydroxymethyl)-5a-methyl-3-methylidene-2-oxo-4,5,6,7,8,9b-hexahydro-3aH-benzo[g][1]benzofuran-6-yl] 2-methylprop-2-enoate?
[9-(hydroxymethyl)-5a-methyl-3-methylidene-2-oxo-4,5,6,7,8,9b-hexahydro-3aH-benzo[g][1]benzofuran-6-yl] 2-methylprop-2-enoate has a molecular weight of 332.40 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [9-(hydroxymethyl)-5a-methyl-3-methylidene-2-oxo-4,5,6,7,8,9b-hexahydro-3aH-benzo[g][1]benzofuran-6-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 162904807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).