methyl 7-[3,5-dihydroxy-2-(3-hydroxy-4-phenoxybut-1-enyl)cyclopentyl]hepta-3,5-dienoate

C23H30O6 — CID 53436812

IUPACmethyl 7-[3,5-dihydroxy-2-(3-hydroxy-4-phenoxybut-1-enyl)cyclopentyl]hepta-3,5-dienoate
SMILESCOC(=O)CC=CC=CCC1C(O)CC(O)C1C=CC(O)COc1ccccc1
InChIInChI=1S/C23H30O6/c1-28-23(27)12-8-3-2-7-11-19-20(22(26)15-21(19)25)14-13-17(24)16-29-18-9-5-4-6-10-18/h2-10,13-14,17,19-22,24-26H,11-12,15-16H2,1H3
InChIKeyXIVGINHUYULOGM-UHFFFAOYSA-N
MW402.49 g/mol
LogP2.41
Rot. Bonds10

About methyl 7-[3,5-dihydroxy-2-(3-hydroxy-4-phenoxybut-1-enyl)cyclopentyl]hepta-3,5-dienoate

methyl 7-[3,5-dihydroxy-2-(3-hydroxy-4-phenoxybut-1-enyl)cyclopentyl]hepta-3,5-dienoate (PubChem CID 53436812) has the molecular formula C23H30O6 and a molecular weight of 402.49 g/mol. Its IUPAC name is methyl 7-[3,5-dihydroxy-2-(3-hydroxy-4-phenoxybut-1-enyl)cyclopentyl]hepta-3,5-dienoate.

Molecular Properties

Compound Namemethyl 7-[3,5-dihydroxy-2-(3-hydroxy-4-phenoxybut-1-enyl)cyclopentyl]hepta-3,5-dienoate
PubChem CID53436812
Molecular FormulaC23H30O6
Molecular Weight402.49 g/mol
Exact Mass402.20
IUPAC Namemethyl 7-[3,5-dihydroxy-2-(3-hydroxy-4-phenoxybut-1-enyl)cyclopentyl]hepta-3,5-dienoate
SMILESCOC(=O)CC=CC=CCC1C(O)CC(O)C1C=CC(O)COc1ccccc1
InChIInChI=1S/C23H30O6/c1-28-23(27)12-8-3-2-7-11-19-20(22(26)15-21(19)25)14-13-17(24)16-29-18-9-5-4-6-10-18/h2-10,13-14,17,19-22,24-26H,11-12,15-16H2,1H3
InChIKeyXIVGINHUYULOGM-UHFFFAOYSA-N
XLogP2.41
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 7-[3,5-dihydroxy-2-(3-hydroxy-4-phenoxybut-1-enyl)cyclopentyl]hepta-3,5-dienoate?
The IUPAC name of methyl 7-[3,5-dihydroxy-2-(3-hydroxy-4-phenoxybut-1-enyl)cyclopentyl]hepta-3,5-dienoate (CID 53436812) is methyl 7-[3,5-dihydroxy-2-(3-hydroxy-4-phenoxybut-1-enyl)cyclopentyl]hepta-3,5-dienoate.
What is the SMILES notation for methyl 7-[3,5-dihydroxy-2-(3-hydroxy-4-phenoxybut-1-enyl)cyclopentyl]hepta-3,5-dienoate?
The canonical SMILES for methyl 7-[3,5-dihydroxy-2-(3-hydroxy-4-phenoxybut-1-enyl)cyclopentyl]hepta-3,5-dienoate is COC(=O)CC=CC=CCC1C(O)CC(O)C1C=CC(O)COc1ccccc1.
What is the InChIKey of methyl 7-[3,5-dihydroxy-2-(3-hydroxy-4-phenoxybut-1-enyl)cyclopentyl]hepta-3,5-dienoate?
The InChIKey is XIVGINHUYULOGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30O6/c1-28-23(27)12-8-3-2-7-11-19-20(22(26)15-21(19)25)14-13-17(24)16-29-18-9-5-4-6-10-18/h2-10,13-14,17,19-22,24-26H,11-12,15-16H2,1H3.
What are the key properties of methyl 7-[3,5-dihydroxy-2-(3-hydroxy-4-phenoxybut-1-enyl)cyclopentyl]hepta-3,5-dienoate?
methyl 7-[3,5-dihydroxy-2-(3-hydroxy-4-phenoxybut-1-enyl)cyclopentyl]hepta-3,5-dienoate has a molecular weight of 402.49 g/mol, XLogP of 2.41, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[3,5-dihydroxy-2-(3-hydroxy-4-phenoxybut-1-enyl)cyclopentyl]hepta-3,5-dienoate is sourced from PubChem (CID 53436812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).