3-[3-[5-hydroxy-3-(oxan-2-yloxy)-2-[2-(oxan-2-yloxy)-3-phenoxypropoxy]cyclopentyl]propylsulfanyl]propanoic acid

C30H46O9S — CID 70381325

IUPAC3-[3-[5-hydroxy-3-(oxan-2-yloxy)-2-[2-(oxan-2-yloxy)-3-phenoxypropoxy]cyclopentyl]propylsulfanyl]propanoic acid
SMILESO=C(O)CCSCCCC1C(O)CC(OC2CCCCO2)C1OCC(COc1ccccc1)OC1CCCCO1
InChIInChI=1S/C30H46O9S/c31-25-19-26(39-29-13-5-7-16-35-29)30(24(25)11-8-17-40-18-14-27(32)33)37-21-23(38-28-12-4-6-15-34-28)20-36-22-9-2-1-3-10-22/h1-3,9-10,23-26,28-31H,4-8,11-21H2,(H,32,33)
InChIKeyCMWGQCCHHQQYNA-UHFFFAOYSA-N
MW582.76 g/mol
LogP4.64
Rot. Bonds17

About 3-[3-[5-hydroxy-3-(oxan-2-yloxy)-2-[2-(oxan-2-yloxy)-3-phenoxypropoxy]cyclopentyl]propylsulfanyl]propanoic acid

3-[3-[5-hydroxy-3-(oxan-2-yloxy)-2-[2-(oxan-2-yloxy)-3-phenoxypropoxy]cyclopentyl]propylsulfanyl]propanoic acid (PubChem CID 70381325) has the molecular formula C30H46O9S and a molecular weight of 582.76 g/mol. Its IUPAC name is 3-[3-[5-hydroxy-3-(oxan-2-yloxy)-2-[2-(oxan-2-yloxy)-3-phenoxypropoxy]cyclopentyl]propylsulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[5-hydroxy-3-(oxan-2-yloxy)-2-[2-(oxan-2-yloxy)-3-phenoxypropoxy]cyclopentyl]propylsulfanyl]propanoic acid
PubChem CID70381325
Molecular FormulaC30H46O9S
Molecular Weight582.76 g/mol
Exact Mass582.29
IUPAC Name3-[3-[5-hydroxy-3-(oxan-2-yloxy)-2-[2-(oxan-2-yloxy)-3-phenoxypropoxy]cyclopentyl]propylsulfanyl]propanoic acid
SMILESO=C(O)CCSCCCC1C(O)CC(OC2CCCCO2)C1OCC(COc1ccccc1)OC1CCCCO1
InChIInChI=1S/C30H46O9S/c31-25-19-26(39-29-13-5-7-16-35-29)30(24(25)11-8-17-40-18-14-27(32)33)37-21-23(38-28-12-4-6-15-34-28)20-36-22-9-2-1-3-10-22/h1-3,9-10,23-26,28-31H,4-8,11-21H2,(H,32,33)
InChIKeyCMWGQCCHHQQYNA-UHFFFAOYSA-N
XLogP4.64
TPSA112.91 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.76
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

7-[5-hydroxy-3-(oxan-2-yloxy)-2-[2-(oxan-2-yloxy)-3-phenoxypropoxy]cyclopentyl]heptanoic acid
CID 70390140
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-[3-(trifluoromethyl)phenoxy]propoxy]cyclopentyl]hept-5-enoic acid
CID 70389670
(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
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
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
9-[3-(oxan-2-yloxy)-2-[2-(oxan-2-yloxy)-3-phenoxypropoxy]-5-oxocyclopentyl]non-7-enoic acid
CID 70390232
(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-(oxan-2-yloxy)-4-phenoxybutyl]cyclopentyl]hept-5-enoic acid
CID 70549129
7-[3-(oxan-2-yloxy)-2-[2-(oxan-2-yloxy)-3-phenoxypropoxy]-5-oxocyclopentyl]hepta-4,5-dienoic acid
CID 88627155
(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
(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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[5-hydroxy-3-(oxan-2-yloxy)-2-[2-(oxan-2-yloxy)-3-phenoxypropoxy]cyclopentyl]propylsulfanyl]propanoic acid?
The IUPAC name of 3-[3-[5-hydroxy-3-(oxan-2-yloxy)-2-[2-(oxan-2-yloxy)-3-phenoxypropoxy]cyclopentyl]propylsulfanyl]propanoic acid (CID 70381325) is 3-[3-[5-hydroxy-3-(oxan-2-yloxy)-2-[2-(oxan-2-yloxy)-3-phenoxypropoxy]cyclopentyl]propylsulfanyl]propanoic acid.
What is the SMILES notation for 3-[3-[5-hydroxy-3-(oxan-2-yloxy)-2-[2-(oxan-2-yloxy)-3-phenoxypropoxy]cyclopentyl]propylsulfanyl]propanoic acid?
The canonical SMILES for 3-[3-[5-hydroxy-3-(oxan-2-yloxy)-2-[2-(oxan-2-yloxy)-3-phenoxypropoxy]cyclopentyl]propylsulfanyl]propanoic acid is O=C(O)CCSCCCC1C(O)CC(OC2CCCCO2)C1OCC(COc1ccccc1)OC1CCCCO1.
What is the InChIKey of 3-[3-[5-hydroxy-3-(oxan-2-yloxy)-2-[2-(oxan-2-yloxy)-3-phenoxypropoxy]cyclopentyl]propylsulfanyl]propanoic acid?
The InChIKey is CMWGQCCHHQQYNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46O9S/c31-25-19-26(39-29-13-5-7-16-35-29)30(24(25)11-8-17-40-18-14-27(32)33)37-21-23(38-28-12-4-6-15-34-28)20-36-22-9-2-1-3-10-22/h1-3,9-10,23-26,28-31H,4-8,11-21H2,(H,32,33).
What are the key properties of 3-[3-[5-hydroxy-3-(oxan-2-yloxy)-2-[2-(oxan-2-yloxy)-3-phenoxypropoxy]cyclopentyl]propylsulfanyl]propanoic acid?
3-[3-[5-hydroxy-3-(oxan-2-yloxy)-2-[2-(oxan-2-yloxy)-3-phenoxypropoxy]cyclopentyl]propylsulfanyl]propanoic acid has a molecular weight of 582.76 g/mol, XLogP of 4.64, 17 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[5-hydroxy-3-(oxan-2-yloxy)-2-[2-(oxan-2-yloxy)-3-phenoxypropoxy]cyclopentyl]propylsulfanyl]propanoic acid is sourced from PubChem (CID 70381325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).