[(3aR,4S,5aR,6R,9R,9aS,9bS)-6,9-dihydroxy-5a,9-dimethyl-3-methylidene-2-oxo-3a,4,5,6,9a,9b-hexahydrobenzo[g][1]benzofuran-4-yl] 2-methylpropanoate

C19H26O6 — CID 162877323

IUPAC[(3aR,4S,5aR,6R,9R,9aS,9bS)-6,9-dihydroxy-5a,9-dimethyl-3-methylidene-2-oxo-3a,4,5,6,9a,9b-hexahydrobenzo[g][1]benzofuran-4-yl] 2-methylpropanoate
SMILESC=C1C(=O)O[C@H]2[C@H]1[C@@H](OC(=O)C(C)C)C[C@@]1(C)[C@H](O)C=C[C@@](C)(O)[C@H]21
InChIInChI=1S/C19H26O6/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/h6-7,9,11-15,20,23H,3,8H2,1-2,4-5H3/t11-,12+,13+,14-,15+,18-,19+/m0/s1
InChIKeyCUXWBBKXGFYYOG-CWKRJGQWSA-N
MW350.41 g/mol
LogP1.36
Rot. Bonds2

About [(3aR,4S,5aR,6R,9R,9aS,9bS)-6,9-dihydroxy-5a,9-dimethyl-3-methylidene-2-oxo-3a,4,5,6,9a,9b-hexahydrobenzo[g][1]benzofuran-4-yl] 2-methylpropanoate

[(3aR,4S,5aR,6R,9R,9aS,9bS)-6,9-dihydroxy-5a,9-dimethyl-3-methylidene-2-oxo-3a,4,5,6,9a,9b-hexahydrobenzo[g][1]benzofuran-4-yl] 2-methylpropanoate (PubChem CID 162877323) has the molecular formula C19H26O6 and a molecular weight of 350.41 g/mol. Its IUPAC name is [(3aR,4S,5aR,6R,9R,9aS,9bS)-6,9-dihydroxy-5a,9-dimethyl-3-methylidene-2-oxo-3a,4,5,6,9a,9b-hexahydrobenzo[g][1]benzofuran-4-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[(3aR,4S,5aR,6R,9R,9aS,9bS)-6,9-dihydroxy-5a,9-dimethyl-3-methylidene-2-oxo-3a,4,5,6,9a,9b-hexahydrobenzo[g][1]benzofuran-4-yl] 2-methylpropanoate
PubChem CID162877323
Molecular FormulaC19H26O6
Molecular Weight350.41 g/mol
Exact Mass350.17
IUPAC Name[(3aR,4S,5aR,6R,9R,9aS,9bS)-6,9-dihydroxy-5a,9-dimethyl-3-methylidene-2-oxo-3a,4,5,6,9a,9b-hexahydrobenzo[g][1]benzofuran-4-yl] 2-methylpropanoate
SMILESC=C1C(=O)O[C@H]2[C@H]1[C@@H](OC(=O)C(C)C)C[C@@]1(C)[C@H](O)C=C[C@@](C)(O)[C@H]21
InChIInChI=1S/C19H26O6/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/h6-7,9,11-15,20,23H,3,8H2,1-2,4-5H3/t11-,12+,13+,14-,15+,18-,19+/m0/s1
InChIKeyCUXWBBKXGFYYOG-CWKRJGQWSA-N
XLogP1.36
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.41
LogP ≤ 51.36
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,9R,9aS,9bS)-6,9-dihydroxy-5a,9-dimethyl-3-methylidene-2-oxo-3a,4,5,6,9a,9b-hexahydrobenzo[g][1]benzofuran-4-yl] 2-methylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,4S,5aR,6R,9R,9aS,9bS)-6,9-dihydroxy-5a,9-dimethyl-3-methylidene-2-oxo-3a,4,5,6,9a,9b-hexahydrobenzo[g][1]benzofuran-4-yl] 2-methylpropanoate?
The IUPAC name of [(3aR,4S,5aR,6R,9R,9aS,9bS)-6,9-dihydroxy-5a,9-dimethyl-3-methylidene-2-oxo-3a,4,5,6,9a,9b-hexahydrobenzo[g][1]benzofuran-4-yl] 2-methylpropanoate (CID 162877323) is [(3aR,4S,5aR,6R,9R,9aS,9bS)-6,9-dihydroxy-5a,9-dimethyl-3-methylidene-2-oxo-3a,4,5,6,9a,9b-hexahydrobenzo[g][1]benzofuran-4-yl] 2-methylpropanoate.
What is the SMILES notation for [(3aR,4S,5aR,6R,9R,9aS,9bS)-6,9-dihydroxy-5a,9-dimethyl-3-methylidene-2-oxo-3a,4,5,6,9a,9b-hexahydrobenzo[g][1]benzofuran-4-yl] 2-methylpropanoate?
The canonical SMILES for [(3aR,4S,5aR,6R,9R,9aS,9bS)-6,9-dihydroxy-5a,9-dimethyl-3-methylidene-2-oxo-3a,4,5,6,9a,9b-hexahydrobenzo[g][1]benzofuran-4-yl] 2-methylpropanoate is C=C1C(=O)O[C@H]2[C@H]1[C@@H](OC(=O)C(C)C)C[C@@]1(C)[C@H](O)C=C[C@@](C)(O)[C@H]21.
What is the InChIKey of [(3aR,4S,5aR,6R,9R,9aS,9bS)-6,9-dihydroxy-5a,9-dimethyl-3-methylidene-2-oxo-3a,4,5,6,9a,9b-hexahydrobenzo[g][1]benzofuran-4-yl] 2-methylpropanoate?
The InChIKey is CUXWBBKXGFYYOG-CWKRJGQWSA-N. The full InChI is InChI=1S/C19H26O6/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/h6-7,9,11-15,20,23H,3,8H2,1-2,4-5H3/t11-,12+,13+,14-,15+,18-,19+/m0/s1.
What are the key properties of [(3aR,4S,5aR,6R,9R,9aS,9bS)-6,9-dihydroxy-5a,9-dimethyl-3-methylidene-2-oxo-3a,4,5,6,9a,9b-hexahydrobenzo[g][1]benzofuran-4-yl] 2-methylpropanoate?
[(3aR,4S,5aR,6R,9R,9aS,9bS)-6,9-dihydroxy-5a,9-dimethyl-3-methylidene-2-oxo-3a,4,5,6,9a,9b-hexahydrobenzo[g][1]benzofuran-4-yl] 2-methylpropanoate has a molecular weight of 350.41 g/mol, XLogP of 1.36, 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,9R,9aS,9bS)-6,9-dihydroxy-5a,9-dimethyl-3-methylidene-2-oxo-3a,4,5,6,9a,9b-hexahydrobenzo[g][1]benzofuran-4-yl] 2-methylpropanoate is sourced from PubChem (CID 162877323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).