[(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-methylprop-2-enoate

C19H24O6 — CID 162842922

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-methylprop-2-enoate
SMILESC=C(C)C(=O)O[C@H]1C[C@@]2(C)[C@H](O)C=C[C@@](C)(O)[C@@H]2[C@H]2OC(=O)C(=C)[C@@H]21
InChIInChI=1S/C19H24O6/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/h6-7,11-15,20,23H,1,3,8H2,2,4-5H3/t11-,12+,13+,14-,15+,18-,19+/m0/s1
InChIKeyCJDCNWKOLLJGEK-CWKRJGQWSA-N
MW348.40 g/mol
LogP1.28
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-methylprop-2-enoate

[(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-methylprop-2-enoate (PubChem CID 162842922) has the molecular formula C19H24O6 and a molecular weight of 348.40 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-methylprop-2-enoate.

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-methylprop-2-enoate
PubChem CID162842922
Molecular FormulaC19H24O6
Molecular Weight348.40 g/mol
Exact Mass348.16
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-methylprop-2-enoate
SMILESC=C(C)C(=O)O[C@H]1C[C@@]2(C)[C@H](O)C=C[C@@](C)(O)[C@@H]2[C@H]2OC(=O)C(=C)[C@@H]21
InChIInChI=1S/C19H24O6/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/h6-7,11-15,20,23H,1,3,8H2,2,4-5H3/t11-,12+,13+,14-,15+,18-,19+/m0/s1
InChIKeyCJDCNWKOLLJGEK-CWKRJGQWSA-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,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-methylprop-2-enoate 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-methylprop-2-enoate?
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-methylprop-2-enoate (CID 162842922) 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-methylprop-2-enoate.
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-methylprop-2-enoate?
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-methylprop-2-enoate is C=C(C)C(=O)O[C@H]1C[C@@]2(C)[C@H](O)C=C[C@@](C)(O)[C@@H]2[C@H]2OC(=O)C(=C)[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-methylprop-2-enoate?
The InChIKey is CJDCNWKOLLJGEK-CWKRJGQWSA-N. The full InChI is InChI=1S/C19H24O6/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/h6-7,11-15,20,23H,1,3,8H2,2,4-5H3/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-methylprop-2-enoate?
[(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-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,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-methylprop-2-enoate is sourced from PubChem (CID 162842922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).