[(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] 3-phenylpropanoate

C26H34O6 — CID 11704895

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] 3-phenylpropanoate
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)CCc2ccccc2)C[C@@H]1C
InChIInChI=1S/C26H34O6/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/h6-10,14-15,19-20,22-25,27H,2,11-13H2,1,3-5H3/t15-,19-,20+,22+,23+,24-,25+,26-/m0/s1
InChIKeyRHYMAECQOXIJAK-WWRMZXHISA-N
MW442.55 g/mol
LogP3.64
Rot. Bonds6

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] 3-phenylpropanoate

[(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] 3-phenylpropanoate (PubChem CID 11704895) has the molecular formula C26H34O6 and a molecular weight of 442.55 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] 3-phenylpropanoate.

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] 3-phenylpropanoate
PubChem CID11704895
Molecular FormulaC26H34O6
Molecular Weight442.55 g/mol
Exact Mass442.24
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] 3-phenylpropanoate
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)CCc2ccccc2)C[C@@H]1C
InChIInChI=1S/C26H34O6/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/h6-10,14-15,19-20,22-25,27H,2,11-13H2,1,3-5H3/t15-,19-,20+,22+,23+,24-,25+,26-/m0/s1
InChIKeyRHYMAECQOXIJAK-WWRMZXHISA-N
XLogP3.64
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.55
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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] 3-phenylpropanoate with MolForge

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Related Compounds

Membranolide C
CID 10429624
Membranolide D
CID 10022423
(2R)-2-[(1R,3S)-1,3-dimethoxy-5-[(1S)-1,3,3-trimethylcyclohexyl]-1,3-dihydro-2-benzofuran-4-yl]propanoic acid
CID 134185941
(2R)-2-[(1S,3S)-1,3-dimethoxy-5-[(1S)-1,3,3-trimethylcyclohexyl]-1,3-dihydro-2-benzofuran-4-yl]propanoic acid
CID 134185949
[(5R,6aS,7R,8R,10S,10aS)-1,3-diacetyloxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-5-(2-methylpropanoyloxy)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-10-yl] benzoate
CID 44404749
[(5R,6aS,7R,8R,10S,10aS)-1,3-diacetyloxy-7,8-dimethyl-5-(2-methylbutanoyloxy)-7-[(2E)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-10-yl] benzoate
CID 44404750
[(1S,3R,5R,6aS,7R,8R,10S,10aS)-1,3-diacetyloxy-5-hydroxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-10-yl] (E)-3-phenylprop-2-enoate
CID 76310905
[(1S,3R,5R,6aS,7R,8R,10S,10aS)-1,3-diacetyloxy-7-[2-(3,6-dihydro-1,2-dioxin-4-yl)ethyl]-5-hydroxy-7,8-dimethyl-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-10-yl] (E)-3-phenylprop-2-enoate
CID 76318120
[(1S,3R,5S,6aS,7R,8R,10S,10aS)-1,3-diacetyloxy-10-hydroxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] (E)-3-phenylprop-2-enoate
CID 76328989
[(1S,3S,5S,6aR,7S,8S,10R,10aR)-1,3-diacetyloxy-5-hydroxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-10-yl] (E)-3-phenylprop-2-enoate
CID 14527006
(1S,2R,5S,6S,10R,11R,13R,14R,17R)-17-benzyl-6-[(3S,5R)-2-hydroxy-5-[(E)-3-hydroxy-2-methylprop-1-enyl]oxolan-3-yl]-1,5,10,14-tetramethyl-16-oxapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-8,19-dien-11-ol
CID 162648041
[(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

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] 3-phenylpropanoate?
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] 3-phenylpropanoate (CID 11704895) 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] 3-phenylpropanoate.
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] 3-phenylpropanoate?
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] 3-phenylpropanoate 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)CCc2ccccc2)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] 3-phenylpropanoate?
The InChIKey is RHYMAECQOXIJAK-WWRMZXHISA-N. The full InChI is InChI=1S/C26H34O6/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/h6-10,14-15,19-20,22-25,27H,2,11-13H2,1,3-5H3/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] 3-phenylpropanoate?
[(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] 3-phenylpropanoate has a molecular weight of 442.55 g/mol, XLogP of 3.64, 6 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] 3-phenylpropanoate is sourced from PubChem (CID 11704895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).