methyl 5-[(3aR,4R,5R,6aR)-4-[(E)-4-ethenyl-4-hydroxyoct-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-5-iodopentanoate

C23H37IO5 — CID 6439128

IUPACmethyl 5-[(3aR,4R,5R,6aR)-4-[(E)-4-ethenyl-4-hydroxyoct-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-5-iodopentanoate
SMILESC=CC(O)(C/C=C/[C@@H]1[C@H]2CC(C(I)CCCC(=O)OC)O[C@@H]2C[C@H]1O)CCCC
InChIInChI=1S/C23H37IO5/c1-4-6-12-23(27,5-2)13-8-9-16-17-14-21(29-20(17)15-19(16)25)18(24)10-7-11-22(26)28-3/h5,8-9,16-21,25,27H,2,4,6-7,10-15H2,1,3H3/b9-8+/t16-,17-,18?,19-,20-,21?,23?/m1/s1
InChIKeyRCVQEPANKVORNY-KFGLQACNSA-N
MW520.45 g/mol
LogP4.34
Rot. Bonds12

About methyl 5-[(3aR,4R,5R,6aR)-4-[(E)-4-ethenyl-4-hydroxyoct-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-5-iodopentanoate

methyl 5-[(3aR,4R,5R,6aR)-4-[(E)-4-ethenyl-4-hydroxyoct-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-5-iodopentanoate (PubChem CID 6439128) has the molecular formula C23H37IO5 and a molecular weight of 520.45 g/mol. Its IUPAC name is methyl 5-[(3aR,4R,5R,6aR)-4-[(E)-4-ethenyl-4-hydroxyoct-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-5-iodopentanoate.

Molecular Properties

Compound Namemethyl 5-[(3aR,4R,5R,6aR)-4-[(E)-4-ethenyl-4-hydroxyoct-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-5-iodopentanoate
PubChem CID6439128
Molecular FormulaC23H37IO5
Molecular Weight520.45 g/mol
Exact Mass520.17
IUPAC Namemethyl 5-[(3aR,4R,5R,6aR)-4-[(E)-4-ethenyl-4-hydroxyoct-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-5-iodopentanoate
SMILESC=CC(O)(C/C=C/[C@@H]1[C@H]2CC(C(I)CCCC(=O)OC)O[C@@H]2C[C@H]1O)CCCC
InChIInChI=1S/C23H37IO5/c1-4-6-12-23(27,5-2)13-8-9-16-17-14-21(29-20(17)15-19(16)25)18(24)10-7-11-22(26)28-3/h5,8-9,16-21,25,27H,2,4,6-7,10-15H2,1,3H3/b9-8+/t16-,17-,18?,19-,20-,21?,23?/m1/s1
InChIKeyRCVQEPANKVORNY-KFGLQACNSA-N
XLogP4.34
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.45
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 5-[(3aR,4R,5R,6aR)-4-[(E)-4-ethenyl-4-hydroxyoct-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-5-iodopentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(3aR,4R,5R,6aR)-4-[(E)-4-ethenyl-4-hydroxyoct-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-5-iodopentanoate?
The IUPAC name of methyl 5-[(3aR,4R,5R,6aR)-4-[(E)-4-ethenyl-4-hydroxyoct-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-5-iodopentanoate (CID 6439128) is methyl 5-[(3aR,4R,5R,6aR)-4-[(E)-4-ethenyl-4-hydroxyoct-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-5-iodopentanoate.
What is the SMILES notation for methyl 5-[(3aR,4R,5R,6aR)-4-[(E)-4-ethenyl-4-hydroxyoct-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-5-iodopentanoate?
The canonical SMILES for methyl 5-[(3aR,4R,5R,6aR)-4-[(E)-4-ethenyl-4-hydroxyoct-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-5-iodopentanoate is C=CC(O)(C/C=C/[C@@H]1[C@H]2CC(C(I)CCCC(=O)OC)O[C@@H]2C[C@H]1O)CCCC.
What is the InChIKey of methyl 5-[(3aR,4R,5R,6aR)-4-[(E)-4-ethenyl-4-hydroxyoct-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-5-iodopentanoate?
The InChIKey is RCVQEPANKVORNY-KFGLQACNSA-N. The full InChI is InChI=1S/C23H37IO5/c1-4-6-12-23(27,5-2)13-8-9-16-17-14-21(29-20(17)15-19(16)25)18(24)10-7-11-22(26)28-3/h5,8-9,16-21,25,27H,2,4,6-7,10-15H2,1,3H3/b9-8+/t16-,17-,18?,19-,20-,21?,23?/m1/s1.
What are the key properties of methyl 5-[(3aR,4R,5R,6aR)-4-[(E)-4-ethenyl-4-hydroxyoct-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-5-iodopentanoate?
methyl 5-[(3aR,4R,5R,6aR)-4-[(E)-4-ethenyl-4-hydroxyoct-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-5-iodopentanoate has a molecular weight of 520.45 g/mol, XLogP of 4.34, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(3aR,4R,5R,6aR)-4-[(E)-4-ethenyl-4-hydroxyoct-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-5-iodopentanoate is sourced from PubChem (CID 6439128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).