9-[3-(oxan-2-yloxy)-2-[2-(oxan-2-yloxy)-3-phenoxypropoxy]-5-oxocyclopentyl]non-7-enoic acid

C33H48O9 — CID 70390232

IUPAC9-[3-(oxan-2-yloxy)-2-[2-(oxan-2-yloxy)-3-phenoxypropoxy]-5-oxocyclopentyl]non-7-enoic acid
SMILESO=C(O)CCCCCC=CCC1C(=O)CC(OC2CCCCO2)C1OCC(COc1ccccc1)OC1CCCCO1
InChIInChI=1S/C33H48O9/c34-28-22-29(42-32-19-11-13-21-38-32)33(27(28)16-8-3-1-2-4-9-17-30(35)36)40-24-26(41-31-18-10-12-20-37-31)23-39-25-14-6-5-7-15-25/h3,5-8,14-15,26-27,29,31-33H,1-2,4,9-13,16-24H2,(H,35,36)
InChIKeyBOROKZJSKKGMEW-UHFFFAOYSA-N
MW588.74 g/mol
LogP5.84
Rot. Bonds18

About 9-[3-(oxan-2-yloxy)-2-[2-(oxan-2-yloxy)-3-phenoxypropoxy]-5-oxocyclopentyl]non-7-enoic acid

9-[3-(oxan-2-yloxy)-2-[2-(oxan-2-yloxy)-3-phenoxypropoxy]-5-oxocyclopentyl]non-7-enoic acid (PubChem CID 70390232) has the molecular formula C33H48O9 and a molecular weight of 588.74 g/mol. Its IUPAC name is 9-[3-(oxan-2-yloxy)-2-[2-(oxan-2-yloxy)-3-phenoxypropoxy]-5-oxocyclopentyl]non-7-enoic acid.

Molecular Properties

Compound Name9-[3-(oxan-2-yloxy)-2-[2-(oxan-2-yloxy)-3-phenoxypropoxy]-5-oxocyclopentyl]non-7-enoic acid
PubChem CID70390232
Molecular FormulaC33H48O9
Molecular Weight588.74 g/mol
Exact Mass588.33
IUPAC Name9-[3-(oxan-2-yloxy)-2-[2-(oxan-2-yloxy)-3-phenoxypropoxy]-5-oxocyclopentyl]non-7-enoic acid
SMILESO=C(O)CCCCCC=CCC1C(=O)CC(OC2CCCCO2)C1OCC(COc1ccccc1)OC1CCCCO1
InChIInChI=1S/C33H48O9/c34-28-22-29(42-32-19-11-13-21-38-32)33(27(28)16-8-3-1-2-4-9-17-30(35)36)40-24-26(41-31-18-10-12-20-37-31)23-39-25-14-6-5-7-15-25/h3,5-8,14-15,26-27,29,31-33H,1-2,4,9-13,16-24H2,(H,35,36)
InChIKeyBOROKZJSKKGMEW-UHFFFAOYSA-N
XLogP5.84
TPSA109.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.74
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

7-[3-(oxan-2-yloxy)-2-[2-(oxan-2-yloxy)-3-phenoxypropoxy]-5-oxocyclopentyl]hepta-4,5-dienoic acid
CID 88627155
7-[5-hydroxy-3-(oxan-2-yloxy)-2-[2-(oxan-2-yloxy)-3-phenoxypropoxy]cyclopentyl]heptanoic acid
CID 70390140
7-[5-hydroxy-3-(oxan-2-yloxy)-2-[2-(oxan-2-yloxy)-3-[3-(trifluoromethyl)phenoxy]propoxy]cyclopentyl]hept-5-enoic acid
CID 70389670
(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-(oxan-2-yloxy)-4-phenoxybutyl]cyclopentyl]hept-5-enoic acid
CID 70549129
(Z)-7-[(1R,2R,3R,5R)-5-hydroxy-3-(oxan-2-yloxy)-2-[(E,3R)-3-(oxan-2-yloxy)-4-phenoxybut-1-enyl]cyclopentyl]hept-5-enoic acid
CID 67859580
3-[3-[5-hydroxy-3-(oxan-2-yloxy)-2-[2-(oxan-2-yloxy)-3-phenoxypropoxy]cyclopentyl]propylsulfanyl]propanoic acid
CID 70381325
6-hydroxy-7-[5-hydroxy-3-(oxan-2-yloxy)-2-[2-(oxan-2-yloxy)-3-phenoxypropoxy]cyclopentyl]hept-4-ynoic acid
CID 70389985
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
(2R,3aR,4S,5S,6aR)-5-(oxan-2-yloxy)-4-[2-(oxan-2-yloxy)-3-phenoxypropoxy]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
CID 70389974
(4-methoxyphenyl) (Z)-7-[(1S,2R,3R,5S)-2-[3-(4-fluorophenoxy)-2-(oxan-2-yloxy)propoxy]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate
CID 70391236
(Z)-7-[(1R,2R,3R)-3-(oxan-2-yloxy)-2-[(E,3S)-3-(oxan-2-yloxy)oct-1-en-6-ynyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 70588482
(4-benzamidophenyl) (Z)-7-[(1S,2S,3S,5R)-5-hydroxy-3-(oxan-2-yloxy)-2-[2-(oxan-2-yloxy)-3-phenoxypropoxy]cyclopentyl]hept-4-enoate
CID 70391732

Frequently Asked Questions

What is the IUPAC name of 9-[3-(oxan-2-yloxy)-2-[2-(oxan-2-yloxy)-3-phenoxypropoxy]-5-oxocyclopentyl]non-7-enoic acid?
The IUPAC name of 9-[3-(oxan-2-yloxy)-2-[2-(oxan-2-yloxy)-3-phenoxypropoxy]-5-oxocyclopentyl]non-7-enoic acid (CID 70390232) is 9-[3-(oxan-2-yloxy)-2-[2-(oxan-2-yloxy)-3-phenoxypropoxy]-5-oxocyclopentyl]non-7-enoic acid.
What is the SMILES notation for 9-[3-(oxan-2-yloxy)-2-[2-(oxan-2-yloxy)-3-phenoxypropoxy]-5-oxocyclopentyl]non-7-enoic acid?
The canonical SMILES for 9-[3-(oxan-2-yloxy)-2-[2-(oxan-2-yloxy)-3-phenoxypropoxy]-5-oxocyclopentyl]non-7-enoic acid is O=C(O)CCCCCC=CCC1C(=O)CC(OC2CCCCO2)C1OCC(COc1ccccc1)OC1CCCCO1.
What is the InChIKey of 9-[3-(oxan-2-yloxy)-2-[2-(oxan-2-yloxy)-3-phenoxypropoxy]-5-oxocyclopentyl]non-7-enoic acid?
The InChIKey is BOROKZJSKKGMEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H48O9/c34-28-22-29(42-32-19-11-13-21-38-32)33(27(28)16-8-3-1-2-4-9-17-30(35)36)40-24-26(41-31-18-10-12-20-37-31)23-39-25-14-6-5-7-15-25/h3,5-8,14-15,26-27,29,31-33H,1-2,4,9-13,16-24H2,(H,35,36).
What are the key properties of 9-[3-(oxan-2-yloxy)-2-[2-(oxan-2-yloxy)-3-phenoxypropoxy]-5-oxocyclopentyl]non-7-enoic acid?
9-[3-(oxan-2-yloxy)-2-[2-(oxan-2-yloxy)-3-phenoxypropoxy]-5-oxocyclopentyl]non-7-enoic acid has a molecular weight of 588.74 g/mol, XLogP of 5.84, 18 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-(oxan-2-yloxy)-2-[2-(oxan-2-yloxy)-3-phenoxypropoxy]-5-oxocyclopentyl]non-7-enoic acid is sourced from PubChem (CID 70390232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).