methyl 3-[(2R,3aS,8bS)-1-[(E,3R)-3-cycloheptyl-3-hydroxyprop-1-enyl]-2-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]propanoate

C25H34O5 — CID 163811405

IUPACmethyl 3-[(2R,3aS,8bS)-1-[(E,3R)-3-cycloheptyl-3-hydroxyprop-1-enyl]-2-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]propanoate
SMILESCOC(=O)CCc1cccc2c1O[C@H]1C[C@@H](O)C(/C=C/[C@H](O)C3CCCCCC3)[C@@H]21
InChIInChI=1S/C25H34O5/c1-29-23(28)14-11-17-9-6-10-19-24-18(21(27)15-22(24)30-25(17)19)12-13-20(26)16-7-4-2-3-5-8-16/h6,9-10,12-13,16,18,20-22,24,26-27H,2-5,7-8,11,14-15H2,1H3/b13-12+/t18?,20-,21+,22-,24-/m0/s1
InChIKeyNNPDWXGABCZULB-ORFSOIAWSA-N
MW414.54 g/mol
LogP3.91
Rot. Bonds6

About methyl 3-[(2R,3aS,8bS)-1-[(E,3R)-3-cycloheptyl-3-hydroxyprop-1-enyl]-2-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]propanoate

methyl 3-[(2R,3aS,8bS)-1-[(E,3R)-3-cycloheptyl-3-hydroxyprop-1-enyl]-2-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]propanoate (PubChem CID 163811405) has the molecular formula C25H34O5 and a molecular weight of 414.54 g/mol. Its IUPAC name is methyl 3-[(2R,3aS,8bS)-1-[(E,3R)-3-cycloheptyl-3-hydroxyprop-1-enyl]-2-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(2R,3aS,8bS)-1-[(E,3R)-3-cycloheptyl-3-hydroxyprop-1-enyl]-2-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]propanoate
PubChem CID163811405
Molecular FormulaC25H34O5
Molecular Weight414.54 g/mol
Exact Mass414.24
IUPAC Namemethyl 3-[(2R,3aS,8bS)-1-[(E,3R)-3-cycloheptyl-3-hydroxyprop-1-enyl]-2-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]propanoate
SMILESCOC(=O)CCc1cccc2c1O[C@H]1C[C@@H](O)C(/C=C/[C@H](O)C3CCCCCC3)[C@@H]21
InChIInChI=1S/C25H34O5/c1-29-23(28)14-11-17-9-6-10-19-24-18(21(27)15-22(24)30-25(17)19)12-13-20(26)16-7-4-2-3-5-8-16/h6,9-10,12-13,16,18,20-22,24,26-27H,2-5,7-8,11,14-15H2,1H3/b13-12+/t18?,20-,21+,22-,24-/m0/s1
InChIKeyNNPDWXGABCZULB-ORFSOIAWSA-N
XLogP3.91
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.54
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl 3-[(2R,3aS,8bS)-1-[(E,3R)-3-cycloheptyl-3-hydroxyprop-1-enyl]-2-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]propanoate with MolForge

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Related Compounds

methyl 4-[(8bR)-2-hydroxy-1-[(E)-prop-1-enyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoate
CID 129239060
3-[(1R)-2-hydroxy-1-(3-hydroxy-4-methyl-4-phenoxypent-1-enyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]propanoic acid
CID 91533435
sodium 3-[(1R)-2-hydroxy-1-[(E)-3-hydroxy-4-methyl-4-phenoxypent-1-enyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]propanoate
CID 59946030
methyl 4-[(1R,2R,3aS,8bS)-2-hydroxy-1-[(E,3S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoate;methyl 4-[3-[(1S,2R,3R,5R)-5-chloro-3-hydroxy-2-[(E)-3-hydroxy-4-methyloct-1-en-6-ynyl]cyclopentyl]-2-hydroxyphenyl]butanoate
CID 159346941
methyl 4-(2-hydroxy-1-prop-2-enyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl)butanoate
CID 118533906
4-[(1R,2R,3aS)-2-hydroxy-1-[(E,3S,4S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoic acid
CID 146426528
4-[(1R,2R)-2-hydroxy-1-[(E,3S,4S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoic acid
CID 129238985
4-[(1S,2S,3aR,8bR)-2-hydroxy-1-[(E,3R,4S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoic acid
CID 101022181
4-[(1R,2R,3aS,8bS)-2-hydroxy-1-[(3S,4R)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]-N-propylbutanamide
CID 90945604
potassium 4-[(1R,2R,3aS,8bS)-2-hydroxy-1-[(E,3S,4S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoate
CID 71515442
methyl 3-[(1S,2R,3aS,8bS)-2-[tert-butyl(dimethyl)silyl]oxy-1-(hydroxymethyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]propanoate
CID 154429211
(1R,2R,3aS,8bS)-5-(2-dimethylphosphorylethyl)-1-[(E,3R)-3-hydroxy-4-methyl-4-phenoxypent-1-enyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-2-ol
CID 59056998

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2R,3aS,8bS)-1-[(E,3R)-3-cycloheptyl-3-hydroxyprop-1-enyl]-2-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]propanoate?
The IUPAC name of methyl 3-[(2R,3aS,8bS)-1-[(E,3R)-3-cycloheptyl-3-hydroxyprop-1-enyl]-2-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]propanoate (CID 163811405) is methyl 3-[(2R,3aS,8bS)-1-[(E,3R)-3-cycloheptyl-3-hydroxyprop-1-enyl]-2-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]propanoate.
What is the SMILES notation for methyl 3-[(2R,3aS,8bS)-1-[(E,3R)-3-cycloheptyl-3-hydroxyprop-1-enyl]-2-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]propanoate?
The canonical SMILES for methyl 3-[(2R,3aS,8bS)-1-[(E,3R)-3-cycloheptyl-3-hydroxyprop-1-enyl]-2-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]propanoate is COC(=O)CCc1cccc2c1O[C@H]1C[C@@H](O)C(/C=C/[C@H](O)C3CCCCCC3)[C@@H]21.
What is the InChIKey of methyl 3-[(2R,3aS,8bS)-1-[(E,3R)-3-cycloheptyl-3-hydroxyprop-1-enyl]-2-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]propanoate?
The InChIKey is NNPDWXGABCZULB-ORFSOIAWSA-N. The full InChI is InChI=1S/C25H34O5/c1-29-23(28)14-11-17-9-6-10-19-24-18(21(27)15-22(24)30-25(17)19)12-13-20(26)16-7-4-2-3-5-8-16/h6,9-10,12-13,16,18,20-22,24,26-27H,2-5,7-8,11,14-15H2,1H3/b13-12+/t18?,20-,21+,22-,24-/m0/s1.
What are the key properties of methyl 3-[(2R,3aS,8bS)-1-[(E,3R)-3-cycloheptyl-3-hydroxyprop-1-enyl]-2-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]propanoate?
methyl 3-[(2R,3aS,8bS)-1-[(E,3R)-3-cycloheptyl-3-hydroxyprop-1-enyl]-2-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]propanoate has a molecular weight of 414.54 g/mol, XLogP of 3.91, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2R,3aS,8bS)-1-[(E,3R)-3-cycloheptyl-3-hydroxyprop-1-enyl]-2-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]propanoate is sourced from PubChem (CID 163811405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).