[(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-methylprop-2-enoate

C19H24O6 — CID 163194107

IUPAC[(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-methylprop-2-enoate
SMILESC=C(C)C(=O)O[C@H]1[C@H](O)C=C(C)[C@@H]2[C@H]3OC(=O)C(=C)[C@@H]3[C@@H](O)C[C@]21C
InChIInChI=1S/C19H24O6/c1-8(2)17(22)25-16-11(20)6-9(3)14-15-13(10(4)18(23)24-15)12(21)7-19(14,16)5/h6,11-16,20-21H,1,4,7H2,2-3,5H3/t11-,12+,13-,14-,15+,16+,19-/m1/s1
InChIKeyNEYGFWUTJVPSMU-FTBHAFSKSA-N
MW348.40 g/mol
LogP1.28
Rot. Bonds2

About [(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-methylprop-2-enoate

[(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-methylprop-2-enoate (PubChem CID 163194107) has the molecular formula C19H24O6 and a molecular weight of 348.40 g/mol. Its IUPAC name is [(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-methylprop-2-enoate.

Molecular Properties

Compound Name[(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-methylprop-2-enoate
PubChem CID163194107
Molecular FormulaC19H24O6
Molecular Weight348.40 g/mol
Exact Mass348.16
IUPAC Name[(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-methylprop-2-enoate
SMILESC=C(C)C(=O)O[C@H]1[C@H](O)C=C(C)[C@@H]2[C@H]3OC(=O)C(=C)[C@@H]3[C@@H](O)C[C@]21C
InChIInChI=1S/C19H24O6/c1-8(2)17(22)25-16-11(20)6-9(3)14-15-13(10(4)18(23)24-15)12(21)7-19(14,16)5/h6,11-16,20-21H,1,4,7H2,2-3,5H3/t11-,12+,13-,14-,15+,16+,19-/m1/s1
InChIKeyNEYGFWUTJVPSMU-FTBHAFSKSA-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 [(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-methylprop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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-methylprop-2-enoate?
The IUPAC name of [(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-methylprop-2-enoate (CID 163194107) is [(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-methylprop-2-enoate.
What is the SMILES notation for [(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-methylprop-2-enoate?
The canonical SMILES for [(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-methylprop-2-enoate is C=C(C)C(=O)O[C@H]1[C@H](O)C=C(C)[C@@H]2[C@H]3OC(=O)C(=C)[C@@H]3[C@@H](O)C[C@]21C.
What is the InChIKey of [(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-methylprop-2-enoate?
The InChIKey is NEYGFWUTJVPSMU-FTBHAFSKSA-N. The full InChI is InChI=1S/C19H24O6/c1-8(2)17(22)25-16-11(20)6-9(3)14-15-13(10(4)18(23)24-15)12(21)7-19(14,16)5/h6,11-16,20-21H,1,4,7H2,2-3,5H3/t11-,12+,13-,14-,15+,16+,19-/m1/s1.
What are the key properties of [(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-methylprop-2-enoate?
[(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-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 [(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-methylprop-2-enoate is sourced from PubChem (CID 163194107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).