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

C23H39IO5 — CID 57117997

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

methyl 5-[(3aR,4R,5R,6aR)-5-hydroxy-4-[(3S,5S)-3-hydroxy-5-methylnon-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-5-iodopentanoate (PubChem CID 57117997) has the molecular formula C23H39IO5 and a molecular weight of 522.46 g/mol. Its IUPAC name is methyl 5-[(3aR,4R,5R,6aR)-5-hydroxy-4-[(3S,5S)-3-hydroxy-5-methylnon-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-5-iodopentanoate.

Molecular Properties

• Compound Name: methyl 5-[(3aR,4R,5R,6aR)-5-hydroxy-4-[(3S,5S)-3-hydroxy-5-methylnon-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-5-iodopentanoate
• PubChem CID: 57117997
• Molecular Formula: C23H39IO5
• Molecular Weight: 522.46 g/mol
• Exact Mass: 522.18
• IUPAC Name: methyl 5-[(3aR,4R,5R,6aR)-5-hydroxy-4-[(3S,5S)-3-hydroxy-5-methylnon-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-5-iodopentanoate
• SMILES: CCCC[C@H](C)C[C@H](O)C=C[C@@H]1[C@H]2CC(C(I)CCCC(=O)OC)O[C@@H]2C[C@H]1O
• InChI: InChI=1S/C23H39IO5/c1-4-5-7-15(2)12-16(25)10-11-17-18-13-22(29-21(18)14-20(17)26)19(24)8-6-9-23(27)28-3/h10-11,15-22,25-26H,4-9,12-14H2,1-3H3/t15-,16+,17+,18+,19?,20+,21+,22?/m0/s1
• InChIKey: WQVASZKKJFCYJR-KZZNRPEFSA-N
• XLogP: 4.42
• TPSA: 75.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.46
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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'}

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(3aR,4R,5R,6aR)-5-hydroxy-4-[(3S,5S)-3-hydroxy-5-methylnon-1-enyl]-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)-5-hydroxy-4-[(3S,5S)-3-hydroxy-5-methylnon-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-5-iodopentanoate (CID 57117997) is methyl 5-[(3aR,4R,5R,6aR)-5-hydroxy-4-[(3S,5S)-3-hydroxy-5-methylnon-1-enyl]-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)-5-hydroxy-4-[(3S,5S)-3-hydroxy-5-methylnon-1-enyl]-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)-5-hydroxy-4-[(3S,5S)-3-hydroxy-5-methylnon-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-5-iodopentanoate is CCCC[C@H](C)C[C@H](O)C=C[C@@H]1[C@H]2CC(C(I)CCCC(=O)OC)O[C@@H]2C[C@H]1O.

What is the InChIKey of methyl 5-[(3aR,4R,5R,6aR)-5-hydroxy-4-[(3S,5S)-3-hydroxy-5-methylnon-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-5-iodopentanoate?

The InChIKey is WQVASZKKJFCYJR-KZZNRPEFSA-N. The full InChI is InChI=1S/C23H39IO5/c1-4-5-7-15(2)12-16(25)10-11-17-18-13-22(29-21(18)14-20(17)26)19(24)8-6-9-23(27)28-3/h10-11,15-22,25-26H,4-9,12-14H2,1-3H3/t15-,16+,17+,18+,19?,20+,21+,22?/m0/s1.

What are the key properties of methyl 5-[(3aR,4R,5R,6aR)-5-hydroxy-4-[(3S,5S)-3-hydroxy-5-methylnon-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-5-iodopentanoate?

methyl 5-[(3aR,4R,5R,6aR)-5-hydroxy-4-[(3S,5S)-3-hydroxy-5-methylnon-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-5-iodopentanoate has a molecular weight of 522.46 g/mol, XLogP of 4.42, 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)-5-hydroxy-4-[(3S,5S)-3-hydroxy-5-methylnon-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-5-iodopentanoate is sourced from PubChem (CID 57117997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).