[(1R,3S,5S,5aS,7S,9R,9aS,9bR)-5-hydroxy-1,3-dimethoxy-7,9a-dimethyl-6-methylidene-1,3,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran-9-yl] (E)-3-phenylprop-2-enoate

C26H32O6 — CID 11553981

IUPAC[(1R,3S,5S,5aS,7S,9R,9aS,9bR)-5-hydroxy-1,3-dimethoxy-7,9a-dimethyl-6-methylidene-1,3,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran-9-yl] (E)-3-phenylprop-2-enoate
SMILESC=C1[C@@H]2[C@@H](O)C=C3[C@@H](OC)O[C@@H](OC)[C@@H]3[C@@]2(C)[C@H](OC(=O)/C=C/c2ccccc2)C[C@@H]1C
InChIInChI=1S/C26H32O6/c1-15-13-20(31-21(28)12-11-17-9-7-6-8-10-17)26(3)22(16(15)2)19(27)14-18-23(26)25(30-5)32-24(18)29-4/h6-12,14-15,19-20,22-25,27H,2,13H2,1,3-5H3/b12-11+/t15-,19-,20+,22+,23+,24-,25+,26-/m0/s1
InChIKeyOZUCBXSSAFTWDL-PUVRYYPOSA-N
MW440.54 g/mol
LogP3.72
Rot. Bonds5

About [(1R,3S,5S,5aS,7S,9R,9aS,9bR)-5-hydroxy-1,3-dimethoxy-7,9a-dimethyl-6-methylidene-1,3,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran-9-yl] (E)-3-phenylprop-2-enoate

[(1R,3S,5S,5aS,7S,9R,9aS,9bR)-5-hydroxy-1,3-dimethoxy-7,9a-dimethyl-6-methylidene-1,3,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran-9-yl] (E)-3-phenylprop-2-enoate (PubChem CID 11553981) has the molecular formula C26H32O6 and a molecular weight of 440.54 g/mol. Its IUPAC name is [(1R,3S,5S,5aS,7S,9R,9aS,9bR)-5-hydroxy-1,3-dimethoxy-7,9a-dimethyl-6-methylidene-1,3,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran-9-yl] (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[(1R,3S,5S,5aS,7S,9R,9aS,9bR)-5-hydroxy-1,3-dimethoxy-7,9a-dimethyl-6-methylidene-1,3,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran-9-yl] (E)-3-phenylprop-2-enoate
PubChem CID11553981
Molecular FormulaC26H32O6
Molecular Weight440.54 g/mol
Exact Mass440.22
IUPAC Name[(1R,3S,5S,5aS,7S,9R,9aS,9bR)-5-hydroxy-1,3-dimethoxy-7,9a-dimethyl-6-methylidene-1,3,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran-9-yl] (E)-3-phenylprop-2-enoate
SMILESC=C1[C@@H]2[C@@H](O)C=C3[C@@H](OC)O[C@@H](OC)[C@@H]3[C@@]2(C)[C@H](OC(=O)/C=C/c2ccccc2)C[C@@H]1C
InChIInChI=1S/C26H32O6/c1-15-13-20(31-21(28)12-11-17-9-7-6-8-10-17)26(3)22(16(15)2)19(27)14-18-23(26)25(30-5)32-24(18)29-4/h6-12,14-15,19-20,22-25,27H,2,13H2,1,3-5H3/b12-11+/t15-,19-,20+,22+,23+,24-,25+,26-/m0/s1
InChIKeyOZUCBXSSAFTWDL-PUVRYYPOSA-N
XLogP3.72
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 53.72
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'}

Analyze [(1R,3S,5S,5aS,7S,9R,9aS,9bR)-5-hydroxy-1,3-dimethoxy-7,9a-dimethyl-6-methylidene-1,3,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran-9-yl] (E)-3-phenylprop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,3S,5S,5aS,7S,9R,9aS,9bR)-5-hydroxy-1,3-dimethoxy-7,9a-dimethyl-6-methylidene-1,3,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran-9-yl] (E)-3-phenylprop-2-enoate?
The IUPAC name of [(1R,3S,5S,5aS,7S,9R,9aS,9bR)-5-hydroxy-1,3-dimethoxy-7,9a-dimethyl-6-methylidene-1,3,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran-9-yl] (E)-3-phenylprop-2-enoate (CID 11553981) is [(1R,3S,5S,5aS,7S,9R,9aS,9bR)-5-hydroxy-1,3-dimethoxy-7,9a-dimethyl-6-methylidene-1,3,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran-9-yl] (E)-3-phenylprop-2-enoate.
What is the SMILES notation for [(1R,3S,5S,5aS,7S,9R,9aS,9bR)-5-hydroxy-1,3-dimethoxy-7,9a-dimethyl-6-methylidene-1,3,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran-9-yl] (E)-3-phenylprop-2-enoate?
The canonical SMILES for [(1R,3S,5S,5aS,7S,9R,9aS,9bR)-5-hydroxy-1,3-dimethoxy-7,9a-dimethyl-6-methylidene-1,3,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran-9-yl] (E)-3-phenylprop-2-enoate is C=C1[C@@H]2[C@@H](O)C=C3[C@@H](OC)O[C@@H](OC)[C@@H]3[C@@]2(C)[C@H](OC(=O)/C=C/c2ccccc2)C[C@@H]1C.
What is the InChIKey of [(1R,3S,5S,5aS,7S,9R,9aS,9bR)-5-hydroxy-1,3-dimethoxy-7,9a-dimethyl-6-methylidene-1,3,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran-9-yl] (E)-3-phenylprop-2-enoate?
The InChIKey is OZUCBXSSAFTWDL-PUVRYYPOSA-N. The full InChI is InChI=1S/C26H32O6/c1-15-13-20(31-21(28)12-11-17-9-7-6-8-10-17)26(3)22(16(15)2)19(27)14-18-23(26)25(30-5)32-24(18)29-4/h6-12,14-15,19-20,22-25,27H,2,13H2,1,3-5H3/b12-11+/t15-,19-,20+,22+,23+,24-,25+,26-/m0/s1.
What are the key properties of [(1R,3S,5S,5aS,7S,9R,9aS,9bR)-5-hydroxy-1,3-dimethoxy-7,9a-dimethyl-6-methylidene-1,3,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran-9-yl] (E)-3-phenylprop-2-enoate?
[(1R,3S,5S,5aS,7S,9R,9aS,9bR)-5-hydroxy-1,3-dimethoxy-7,9a-dimethyl-6-methylidene-1,3,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran-9-yl] (E)-3-phenylprop-2-enoate has a molecular weight of 440.54 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S,5S,5aS,7S,9R,9aS,9bR)-5-hydroxy-1,3-dimethoxy-7,9a-dimethyl-6-methylidene-1,3,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran-9-yl] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 11553981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).