7-[5-hydroxy-3-(oxan-2-yloxy)-2-[2-(oxan-2-yloxy)-3-phenoxypropoxy]cyclopentyl]heptanoic acid

C31H48O9 — CID 70390140

IUPAC7-[5-hydroxy-3-(oxan-2-yloxy)-2-[2-(oxan-2-yloxy)-3-phenoxypropoxy]cyclopentyl]heptanoic acid
SMILESO=C(O)CCCCCCC1C(O)CC(OC2CCCCO2)C1OCC(COc1ccccc1)OC1CCCCO1
InChIInChI=1S/C31H48O9/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/h3-5,12-13,24-27,29-32H,1-2,6-11,14-22H2,(H,33,34)
InChIKeyIGLAWAURLLWGLP-UHFFFAOYSA-N
MW564.72 g/mol
LogP5.08
Rot. Bonds17

About 7-[5-hydroxy-3-(oxan-2-yloxy)-2-[2-(oxan-2-yloxy)-3-phenoxypropoxy]cyclopentyl]heptanoic acid

7-[5-hydroxy-3-(oxan-2-yloxy)-2-[2-(oxan-2-yloxy)-3-phenoxypropoxy]cyclopentyl]heptanoic acid (PubChem CID 70390140) has the molecular formula C31H48O9 and a molecular weight of 564.72 g/mol. Its IUPAC name is 7-[5-hydroxy-3-(oxan-2-yloxy)-2-[2-(oxan-2-yloxy)-3-phenoxypropoxy]cyclopentyl]heptanoic acid.

Molecular Properties

Compound Name7-[5-hydroxy-3-(oxan-2-yloxy)-2-[2-(oxan-2-yloxy)-3-phenoxypropoxy]cyclopentyl]heptanoic acid
PubChem CID70390140
Molecular FormulaC31H48O9
Molecular Weight564.72 g/mol
Exact Mass564.33
IUPAC Name7-[5-hydroxy-3-(oxan-2-yloxy)-2-[2-(oxan-2-yloxy)-3-phenoxypropoxy]cyclopentyl]heptanoic acid
SMILESO=C(O)CCCCCCC1C(O)CC(OC2CCCCO2)C1OCC(COc1ccccc1)OC1CCCCO1
InChIInChI=1S/C31H48O9/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/h3-5,12-13,24-27,29-32H,1-2,6-11,14-22H2,(H,33,34)
InChIKeyIGLAWAURLLWGLP-UHFFFAOYSA-N
XLogP5.08
TPSA112.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.72
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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
7-[(1R,2R,5S)-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-phenoxybutyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]heptanoic acid
CID 18636765
7-[5-hydroxy-3-(oxan-2-yloxy)-2-[2-(oxan-2-yloxy)-3-[3-(trifluoromethyl)phenoxy]propoxy]cyclopentyl]hept-5-enoic acid
CID 70389670
9-[3-(oxan-2-yloxy)-2-[2-(oxan-2-yloxy)-3-phenoxypropoxy]-5-oxocyclopentyl]non-7-enoic acid
CID 70390232
(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
(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
(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-(oxan-2-yloxy)-4-phenoxybutyl]cyclopentyl]hept-5-enoic acid
CID 70549129
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
(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
7-[3-(oxan-2-yloxy)-2-[2-(oxan-2-yloxy)-3-phenoxypropoxy]-5-oxocyclopentyl]hepta-4,5-dienoic acid
CID 88627155
7-[(1R,2S,3R,5S)-2-(hydroxymethyl)-5-(oxan-2-yloxy)-3-phenylmethoxycyclopentyl]heptanoic acid
CID 121447711

Frequently Asked Questions

What is the IUPAC name of 7-[5-hydroxy-3-(oxan-2-yloxy)-2-[2-(oxan-2-yloxy)-3-phenoxypropoxy]cyclopentyl]heptanoic acid?
The IUPAC name of 7-[5-hydroxy-3-(oxan-2-yloxy)-2-[2-(oxan-2-yloxy)-3-phenoxypropoxy]cyclopentyl]heptanoic acid (CID 70390140) is 7-[5-hydroxy-3-(oxan-2-yloxy)-2-[2-(oxan-2-yloxy)-3-phenoxypropoxy]cyclopentyl]heptanoic acid.
What is the SMILES notation for 7-[5-hydroxy-3-(oxan-2-yloxy)-2-[2-(oxan-2-yloxy)-3-phenoxypropoxy]cyclopentyl]heptanoic acid?
The canonical SMILES for 7-[5-hydroxy-3-(oxan-2-yloxy)-2-[2-(oxan-2-yloxy)-3-phenoxypropoxy]cyclopentyl]heptanoic acid is O=C(O)CCCCCCC1C(O)CC(OC2CCCCO2)C1OCC(COc1ccccc1)OC1CCCCO1.
What is the InChIKey of 7-[5-hydroxy-3-(oxan-2-yloxy)-2-[2-(oxan-2-yloxy)-3-phenoxypropoxy]cyclopentyl]heptanoic acid?
The InChIKey is IGLAWAURLLWGLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H48O9/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/h3-5,12-13,24-27,29-32H,1-2,6-11,14-22H2,(H,33,34).
What are the key properties of 7-[5-hydroxy-3-(oxan-2-yloxy)-2-[2-(oxan-2-yloxy)-3-phenoxypropoxy]cyclopentyl]heptanoic acid?
7-[5-hydroxy-3-(oxan-2-yloxy)-2-[2-(oxan-2-yloxy)-3-phenoxypropoxy]cyclopentyl]heptanoic acid has a molecular weight of 564.72 g/mol, XLogP of 5.08, 17 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-hydroxy-3-(oxan-2-yloxy)-2-[2-(oxan-2-yloxy)-3-phenoxypropoxy]cyclopentyl]heptanoic acid is sourced from PubChem (CID 70390140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).