[(3aR,4R,5aR,6R,9bS)-6-hydroxy-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,8,9b-hexahydro-3aH-benzo[g][1]benzofuran-4-yl] 2,3-dimethyloxirane-2-carboxylate

C20H26O6 — CID 14191408

IUPAC[(3aR,4R,5aR,6R,9bS)-6-hydroxy-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,8,9b-hexahydro-3aH-benzo[g][1]benzofuran-4-yl] 2,3-dimethyloxirane-2-carboxylate
SMILESC=C1C(=O)O[C@@H]2C3=C(C)CC[C@@H](O)[C@]3(C)C[C@@H](OC(=O)C3(C)OC3C)[C@@H]12
InChIInChI=1S/C20H26O6/c1-9-6-7-13(21)19(4)8-12(24-18(23)20(5)11(3)26-20)14-10(2)17(22)25-16(14)15(9)19/h11-14,16,21H,2,6-8H2,1,3-5H3/t11?,12-,13-,14-,16+,19+,20?/m1/s1
InChIKeyAFRTUXMOKYWHEU-RWTHKHCHSA-N
MW362.42 g/mol
LogP2.05
Rot. Bonds2

About [(3aR,4R,5aR,6R,9bS)-6-hydroxy-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,8,9b-hexahydro-3aH-benzo[g][1]benzofuran-4-yl] 2,3-dimethyloxirane-2-carboxylate

[(3aR,4R,5aR,6R,9bS)-6-hydroxy-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,8,9b-hexahydro-3aH-benzo[g][1]benzofuran-4-yl] 2,3-dimethyloxirane-2-carboxylate (PubChem CID 14191408) has the molecular formula C20H26O6 and a molecular weight of 362.42 g/mol. Its IUPAC name is [(3aR,4R,5aR,6R,9bS)-6-hydroxy-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,8,9b-hexahydro-3aH-benzo[g][1]benzofuran-4-yl] 2,3-dimethyloxirane-2-carboxylate.

Molecular Properties

Compound Name[(3aR,4R,5aR,6R,9bS)-6-hydroxy-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,8,9b-hexahydro-3aH-benzo[g][1]benzofuran-4-yl] 2,3-dimethyloxirane-2-carboxylate
PubChem CID14191408
Molecular FormulaC20H26O6
Molecular Weight362.42 g/mol
Exact Mass362.17
IUPAC Name[(3aR,4R,5aR,6R,9bS)-6-hydroxy-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,8,9b-hexahydro-3aH-benzo[g][1]benzofuran-4-yl] 2,3-dimethyloxirane-2-carboxylate
SMILESC=C1C(=O)O[C@@H]2C3=C(C)CC[C@@H](O)[C@]3(C)C[C@@H](OC(=O)C3(C)OC3C)[C@@H]12
InChIInChI=1S/C20H26O6/c1-9-6-7-13(21)19(4)8-12(24-18(23)20(5)11(3)26-20)14-10(2)17(22)25-16(14)15(9)19/h11-14,16,21H,2,6-8H2,1,3-5H3/t11?,12-,13-,14-,16+,19+,20?/m1/s1
InChIKeyAFRTUXMOKYWHEU-RWTHKHCHSA-N
XLogP2.05
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.42
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,5aR,6R,9bS)-6-hydroxy-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,8,9b-hexahydro-3aH-benzo[g][1]benzofuran-4-yl] 2,3-dimethyloxirane-2-carboxylate?
The IUPAC name of [(3aR,4R,5aR,6R,9bS)-6-hydroxy-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,8,9b-hexahydro-3aH-benzo[g][1]benzofuran-4-yl] 2,3-dimethyloxirane-2-carboxylate (CID 14191408) is [(3aR,4R,5aR,6R,9bS)-6-hydroxy-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,8,9b-hexahydro-3aH-benzo[g][1]benzofuran-4-yl] 2,3-dimethyloxirane-2-carboxylate.
What is the SMILES notation for [(3aR,4R,5aR,6R,9bS)-6-hydroxy-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,8,9b-hexahydro-3aH-benzo[g][1]benzofuran-4-yl] 2,3-dimethyloxirane-2-carboxylate?
The canonical SMILES for [(3aR,4R,5aR,6R,9bS)-6-hydroxy-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,8,9b-hexahydro-3aH-benzo[g][1]benzofuran-4-yl] 2,3-dimethyloxirane-2-carboxylate is C=C1C(=O)O[C@@H]2C3=C(C)CC[C@@H](O)[C@]3(C)C[C@@H](OC(=O)C3(C)OC3C)[C@@H]12.
What is the InChIKey of [(3aR,4R,5aR,6R,9bS)-6-hydroxy-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,8,9b-hexahydro-3aH-benzo[g][1]benzofuran-4-yl] 2,3-dimethyloxirane-2-carboxylate?
The InChIKey is AFRTUXMOKYWHEU-RWTHKHCHSA-N. The full InChI is InChI=1S/C20H26O6/c1-9-6-7-13(21)19(4)8-12(24-18(23)20(5)11(3)26-20)14-10(2)17(22)25-16(14)15(9)19/h11-14,16,21H,2,6-8H2,1,3-5H3/t11?,12-,13-,14-,16+,19+,20?/m1/s1.
What are the key properties of [(3aR,4R,5aR,6R,9bS)-6-hydroxy-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,8,9b-hexahydro-3aH-benzo[g][1]benzofuran-4-yl] 2,3-dimethyloxirane-2-carboxylate?
[(3aR,4R,5aR,6R,9bS)-6-hydroxy-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,8,9b-hexahydro-3aH-benzo[g][1]benzofuran-4-yl] 2,3-dimethyloxirane-2-carboxylate has a molecular weight of 362.42 g/mol, XLogP of 2.05, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,5aR,6R,9bS)-6-hydroxy-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,8,9b-hexahydro-3aH-benzo[g][1]benzofuran-4-yl] 2,3-dimethyloxirane-2-carboxylate is sourced from PubChem (CID 14191408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).