7-[3-(oxan-2-yloxy)-2-[2-(oxan-2-yloxy)-3-phenoxypropoxy]-5-oxocyclopentyl]hepta-4,5-dienoic acid

C31H42O9 — CID 88627155

IUPAC7-[3-(oxan-2-yloxy)-2-[2-(oxan-2-yloxy)-3-phenoxypropoxy]-5-oxocyclopentyl]hepta-4,5-dienoic acid
SMILESO=C(O)CCC=C=CCC1C(=O)CC(OC2CCCCO2)C1OCC(COc1ccccc1)OC1CCCCO1
InChIInChI=1S/C31H42O9/c32-26-20-27(40-30-17-9-11-19-36-30)31(25(26)14-6-1-2-7-15-28(33)34)38-22-24(39-29-16-8-10-18-35-29)21-37-23-12-4-3-5-13-23/h2-6,12-13,24-25,27,29-31H,7-11,14-22H2,(H,33,34)
InChIKeyWWFKJKQRVYMJFB-UHFFFAOYSA-N
MW558.67 g/mol
LogP4.83
Rot. Bonds15

About 7-[3-(oxan-2-yloxy)-2-[2-(oxan-2-yloxy)-3-phenoxypropoxy]-5-oxocyclopentyl]hepta-4,5-dienoic acid

7-[3-(oxan-2-yloxy)-2-[2-(oxan-2-yloxy)-3-phenoxypropoxy]-5-oxocyclopentyl]hepta-4,5-dienoic acid (PubChem CID 88627155) has the molecular formula C31H42O9 and a molecular weight of 558.67 g/mol. Its IUPAC name is 7-[3-(oxan-2-yloxy)-2-[2-(oxan-2-yloxy)-3-phenoxypropoxy]-5-oxocyclopentyl]hepta-4,5-dienoic acid.

Molecular Properties

Compound Name7-[3-(oxan-2-yloxy)-2-[2-(oxan-2-yloxy)-3-phenoxypropoxy]-5-oxocyclopentyl]hepta-4,5-dienoic acid
PubChem CID88627155
Molecular FormulaC31H42O9
Molecular Weight558.67 g/mol
Exact Mass558.28
IUPAC Name7-[3-(oxan-2-yloxy)-2-[2-(oxan-2-yloxy)-3-phenoxypropoxy]-5-oxocyclopentyl]hepta-4,5-dienoic acid
SMILESO=C(O)CCC=C=CCC1C(=O)CC(OC2CCCCO2)C1OCC(COc1ccccc1)OC1CCCCO1
InChIInChI=1S/C31H42O9/c32-26-20-27(40-30-17-9-11-19-36-30)31(25(26)14-6-1-2-7-15-28(33)34)38-22-24(39-29-16-8-10-18-35-29)21-37-23-12-4-3-5-13-23/h2-6,12-13,24-25,27,29-31H,7-11,14-22H2,(H,33,34)
InChIKeyWWFKJKQRVYMJFB-UHFFFAOYSA-N
XLogP4.83
TPSA109.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.67
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

9-[3-(oxan-2-yloxy)-2-[2-(oxan-2-yloxy)-3-phenoxypropoxy]-5-oxocyclopentyl]non-7-enoic acid
CID 70390232
7-[(1R,2R)-2-[(E)-4-(4-methylphenoxy)-3-(oxan-2-yloxy)but-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]hepta-4,5-dienoic acid
CID 88643364
6-hydroxy-7-[5-hydroxy-3-(oxan-2-yloxy)-2-[2-(oxan-2-yloxy)-3-phenoxypropoxy]cyclopentyl]hept-4-ynoic acid
CID 70389985
7-[5-hydroxy-3-(oxan-2-yloxy)-2-[2-(oxan-2-yloxy)-3-phenoxypropoxy]cyclopentyl]heptanoic acid
CID 70390140
3-[3-[5-hydroxy-3-(oxan-2-yloxy)-2-[2-(oxan-2-yloxy)-3-phenoxypropoxy]cyclopentyl]propylsulfanyl]propanoic acid
CID 70381325
(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
7-[(1R,2R,3S)-3-hydroxy-2-(3-hydroxy-4-phenoxybut-1-enyl)-5-oxocyclopentyl]hepta-4,5-dienoic acid
CID 88722768
7-[5-hydroxy-3-(oxan-2-yloxy)-2-[2-(oxan-2-yloxy)-3-[3-(trifluoromethyl)phenoxy]propoxy]cyclopentyl]hept-5-enoic acid
CID 70389670
[1-(oxan-2-yloxy)-3-phenoxypropan-2-yl] acetate
CID 91428656
(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-(oxan-2-yloxy)-4-phenoxybutyl]cyclopentyl]hept-5-enoic acid
CID 70549129
(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
(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

Frequently Asked Questions

What is the IUPAC name of 7-[3-(oxan-2-yloxy)-2-[2-(oxan-2-yloxy)-3-phenoxypropoxy]-5-oxocyclopentyl]hepta-4,5-dienoic acid?
The IUPAC name of 7-[3-(oxan-2-yloxy)-2-[2-(oxan-2-yloxy)-3-phenoxypropoxy]-5-oxocyclopentyl]hepta-4,5-dienoic acid (CID 88627155) is 7-[3-(oxan-2-yloxy)-2-[2-(oxan-2-yloxy)-3-phenoxypropoxy]-5-oxocyclopentyl]hepta-4,5-dienoic acid.
What is the SMILES notation for 7-[3-(oxan-2-yloxy)-2-[2-(oxan-2-yloxy)-3-phenoxypropoxy]-5-oxocyclopentyl]hepta-4,5-dienoic acid?
The canonical SMILES for 7-[3-(oxan-2-yloxy)-2-[2-(oxan-2-yloxy)-3-phenoxypropoxy]-5-oxocyclopentyl]hepta-4,5-dienoic acid is O=C(O)CCC=C=CCC1C(=O)CC(OC2CCCCO2)C1OCC(COc1ccccc1)OC1CCCCO1.
What is the InChIKey of 7-[3-(oxan-2-yloxy)-2-[2-(oxan-2-yloxy)-3-phenoxypropoxy]-5-oxocyclopentyl]hepta-4,5-dienoic acid?
The InChIKey is WWFKJKQRVYMJFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42O9/c32-26-20-27(40-30-17-9-11-19-36-30)31(25(26)14-6-1-2-7-15-28(33)34)38-22-24(39-29-16-8-10-18-35-29)21-37-23-12-4-3-5-13-23/h2-6,12-13,24-25,27,29-31H,7-11,14-22H2,(H,33,34).
What are the key properties of 7-[3-(oxan-2-yloxy)-2-[2-(oxan-2-yloxy)-3-phenoxypropoxy]-5-oxocyclopentyl]hepta-4,5-dienoic acid?
7-[3-(oxan-2-yloxy)-2-[2-(oxan-2-yloxy)-3-phenoxypropoxy]-5-oxocyclopentyl]hepta-4,5-dienoic acid has a molecular weight of 558.67 g/mol, XLogP of 4.83, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(oxan-2-yloxy)-2-[2-(oxan-2-yloxy)-3-phenoxypropoxy]-5-oxocyclopentyl]hepta-4,5-dienoic acid is sourced from PubChem (CID 88627155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).