methyl 4-[2-[(1R,2R,3R)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]cyclopentyl]ethoxy]butanoate

C24H36O7 — CID 167027915

About methyl 4-[2-[(1R,2R,3R)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]cyclopentyl]ethoxy]butanoate

methyl 4-[2-[(1R,2R,3R)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]cyclopentyl]ethoxy]butanoate (PubChem CID 167027915) has the molecular formula C24H36O7 and a molecular weight of 436.55 g/mol. Its IUPAC name is methyl 4-[2-[(1R,2R,3R)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]cyclopentyl]ethoxy]butanoate.

Molecular Properties

• Compound Name: methyl 4-[2-[(1R,2R,3R)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]cyclopentyl]ethoxy]butanoate
• PubChem CID: 167027915
• Molecular Formula: C24H36O7
• Molecular Weight: 436.55 g/mol
• Exact Mass: 436.25
• IUPAC Name: methyl 4-[2-[(1R,2R,3R)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]cyclopentyl]ethoxy]butanoate
• SMILES: COCc1cccc(C[C@H](O)/C=C/[C@H]2[C@H](O)CC(O)[C@@H]2CCOCCCC(=O)OC)c1
• InChI: InChI=1S/C24H36O7/c1-29-16-18-6-3-5-17(13-18)14-19(25)8-9-20-21(23(27)15-22(20)26)10-12-31-11-4-7-24(28)30-2/h3,5-6,8-9,13,19-23,25-27H,4,7,10-12,14-16H2,1-2H3/b9-8+/t19-,20-,21-,22-,23?/m1/s1
• InChIKey: BVSNJPAMGZLUIV-XZKHBFPNSA-N
• XLogP: 2.01
• TPSA: 105.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.55
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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 4-[2-[(1R,2R,3R)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]cyclopentyl]ethoxy]butanoate?

The IUPAC name of methyl 4-[2-[(1R,2R,3R)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]cyclopentyl]ethoxy]butanoate (CID 167027915) is methyl 4-[2-[(1R,2R,3R)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]cyclopentyl]ethoxy]butanoate.

What is the SMILES notation for methyl 4-[2-[(1R,2R,3R)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]cyclopentyl]ethoxy]butanoate?

The canonical SMILES for methyl 4-[2-[(1R,2R,3R)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]cyclopentyl]ethoxy]butanoate is COCc1cccc(C[C@H](O)/C=C/[C@H]2[C@H](O)CC(O)[C@@H]2CCOCCCC(=O)OC)c1.

What is the InChIKey of methyl 4-[2-[(1R,2R,3R)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]cyclopentyl]ethoxy]butanoate?

The InChIKey is BVSNJPAMGZLUIV-XZKHBFPNSA-N. The full InChI is InChI=1S/C24H36O7/c1-29-16-18-6-3-5-17(13-18)14-19(25)8-9-20-21(23(27)15-22(20)26)10-12-31-11-4-7-24(28)30-2/h3,5-6,8-9,13,19-23,25-27H,4,7,10-12,14-16H2,1-2H3/b9-8+/t19-,20-,21-,22-,23?/m1/s1.

What are the key properties of methyl 4-[2-[(1R,2R,3R)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]cyclopentyl]ethoxy]butanoate?

methyl 4-[2-[(1R,2R,3R)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]cyclopentyl]ethoxy]butanoate has a molecular weight of 436.55 g/mol, XLogP of 2.01, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[2-[(1R,2R,3R)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]cyclopentyl]ethoxy]butanoate is sourced from PubChem (CID 167027915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).