methyl 7-[(1S,2R,3R,5S)-2-[3-(4-chlorophenoxy)-2-(oxan-2-yloxy)propoxy]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate

C32H47ClO9 — CID 56630541

About methyl 7-[(1S,2R,3R,5S)-2-[3-(4-chlorophenoxy)-2-(oxan-2-yloxy)propoxy]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate

methyl 7-[(1S,2R,3R,5S)-2-[3-(4-chlorophenoxy)-2-(oxan-2-yloxy)propoxy]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate (PubChem CID 56630541) has the molecular formula C32H47ClO9 and a molecular weight of 611.17 g/mol. Its IUPAC name is methyl 7-[(1S,2R,3R,5S)-2-[3-(4-chlorophenoxy)-2-(oxan-2-yloxy)propoxy]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate.

Molecular Properties

• Compound Name: methyl 7-[(1S,2R,3R,5S)-2-[3-(4-chlorophenoxy)-2-(oxan-2-yloxy)propoxy]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate
• PubChem CID: 56630541
• Molecular Formula: C32H47ClO9
• Molecular Weight: 611.17 g/mol
• Exact Mass: 610.29
• IUPAC Name: methyl 7-[(1S,2R,3R,5S)-2-[3-(4-chlorophenoxy)-2-(oxan-2-yloxy)propoxy]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate
• SMILES: COC(=O)CCCC=CC[C@@H]1[C@@H](OCC(COc2ccc(Cl)cc2)OC2CCCCO2)[C@H](OC2CCCCO2)C[C@@H]1O
• InChI: InChI=1S/C32H47ClO9/c1-36-29(35)11-5-3-2-4-10-26-27(34)20-28(42-31-13-7-9-19-38-31)32(26)40-22-25(41-30-12-6-8-18-37-30)21-39-24-16-14-23(33)15-17-24/h2,4,14-17,25-28,30-32,34H,3,5-13,18-22H2,1H3/t25?,26-,27-,28+,30?,31?,32+/m0/s1
• InChIKey: YPQFMNGUYGGSPB-MHIWGITJSA-N
• XLogP: 5.60
• TPSA: 101.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.17
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 7-[(1S,2R,3R,5S)-2-[3-(4-chlorophenoxy)-2-(oxan-2-yloxy)propoxy]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate?

The IUPAC name of methyl 7-[(1S,2R,3R,5S)-2-[3-(4-chlorophenoxy)-2-(oxan-2-yloxy)propoxy]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate (CID 56630541) is methyl 7-[(1S,2R,3R,5S)-2-[3-(4-chlorophenoxy)-2-(oxan-2-yloxy)propoxy]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate.

What is the SMILES notation for methyl 7-[(1S,2R,3R,5S)-2-[3-(4-chlorophenoxy)-2-(oxan-2-yloxy)propoxy]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate?

The canonical SMILES for methyl 7-[(1S,2R,3R,5S)-2-[3-(4-chlorophenoxy)-2-(oxan-2-yloxy)propoxy]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate is COC(=O)CCCC=CC[C@@H]1[C@@H](OCC(COc2ccc(Cl)cc2)OC2CCCCO2)[C@H](OC2CCCCO2)C[C@@H]1O.

What is the InChIKey of methyl 7-[(1S,2R,3R,5S)-2-[3-(4-chlorophenoxy)-2-(oxan-2-yloxy)propoxy]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate?

The InChIKey is YPQFMNGUYGGSPB-MHIWGITJSA-N. The full InChI is InChI=1S/C32H47ClO9/c1-36-29(35)11-5-3-2-4-10-26-27(34)20-28(42-31-13-7-9-19-38-31)32(26)40-22-25(41-30-12-6-8-18-37-30)21-39-24-16-14-23(33)15-17-24/h2,4,14-17,25-28,30-32,34H,3,5-13,18-22H2,1H3/t25?,26-,27-,28+,30?,31?,32+/m0/s1.

What are the key properties of methyl 7-[(1S,2R,3R,5S)-2-[3-(4-chlorophenoxy)-2-(oxan-2-yloxy)propoxy]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate?

methyl 7-[(1S,2R,3R,5S)-2-[3-(4-chlorophenoxy)-2-(oxan-2-yloxy)propoxy]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate has a molecular weight of 611.17 g/mol, XLogP of 5.60, 16 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 7-[(1S,2R,3R,5S)-2-[3-(4-chlorophenoxy)-2-(oxan-2-yloxy)propoxy]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate is sourced from PubChem (CID 56630541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).