6-hydroxy-7-[5-hydroxy-3-(oxan-2-yloxy)-2-[2-(oxan-2-yloxy)-3-phenoxypropoxy]cyclopentyl]hept-4-ynoic acid

C31H44O10 — CID 70389985

IUPAC6-hydroxy-7-[5-hydroxy-3-(oxan-2-yloxy)-2-[2-(oxan-2-yloxy)-3-phenoxypropoxy]cyclopentyl]hept-4-ynoic acid
SMILESO=C(O)CCC#CC(O)CC1C(O)CC(OC2CCCCO2)C1OCC(COc1ccccc1)OC1CCCCO1
InChIInChI=1S/C31H44O10/c32-22(10-4-5-13-28(34)35)18-25-26(33)19-27(41-30-15-7-9-17-37-30)31(25)39-21-24(40-29-14-6-8-16-36-29)20-38-23-11-2-1-3-12-23/h1-3,11-12,22,24-27,29-33H,5-9,13-21H2,(H,34,35)
InChIKeyXWUBPPIFNZOHJT-UHFFFAOYSA-N
MW576.68 g/mol
LogP3.27
Rot. Bonds14

About 6-hydroxy-7-[5-hydroxy-3-(oxan-2-yloxy)-2-[2-(oxan-2-yloxy)-3-phenoxypropoxy]cyclopentyl]hept-4-ynoic acid

6-hydroxy-7-[5-hydroxy-3-(oxan-2-yloxy)-2-[2-(oxan-2-yloxy)-3-phenoxypropoxy]cyclopentyl]hept-4-ynoic acid (PubChem CID 70389985) has the molecular formula C31H44O10 and a molecular weight of 576.68 g/mol. Its IUPAC name is 6-hydroxy-7-[5-hydroxy-3-(oxan-2-yloxy)-2-[2-(oxan-2-yloxy)-3-phenoxypropoxy]cyclopentyl]hept-4-ynoic acid.

Molecular Properties

Compound Name6-hydroxy-7-[5-hydroxy-3-(oxan-2-yloxy)-2-[2-(oxan-2-yloxy)-3-phenoxypropoxy]cyclopentyl]hept-4-ynoic acid
PubChem CID70389985
Molecular FormulaC31H44O10
Molecular Weight576.68 g/mol
Exact Mass576.29
IUPAC Name6-hydroxy-7-[5-hydroxy-3-(oxan-2-yloxy)-2-[2-(oxan-2-yloxy)-3-phenoxypropoxy]cyclopentyl]hept-4-ynoic acid
SMILESO=C(O)CCC#CC(O)CC1C(O)CC(OC2CCCCO2)C1OCC(COc1ccccc1)OC1CCCCO1
InChIInChI=1S/C31H44O10/c32-22(10-4-5-13-28(34)35)18-25-26(33)19-27(41-30-15-7-9-17-37-30)31(25)39-21-24(40-29-14-6-8-16-36-29)20-38-23-11-2-1-3-12-23/h1-3,11-12,22,24-27,29-33H,5-9,13-21H2,(H,34,35)
InChIKeyXWUBPPIFNZOHJT-UHFFFAOYSA-N
XLogP3.27
TPSA133.14 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.68
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-7-[5-hydroxy-3-(oxan-2-yloxy)-2-[2-(oxan-2-yloxy)-3-phenoxypropoxy]cyclopentyl]hept-4-ynoic acid?
The IUPAC name of 6-hydroxy-7-[5-hydroxy-3-(oxan-2-yloxy)-2-[2-(oxan-2-yloxy)-3-phenoxypropoxy]cyclopentyl]hept-4-ynoic acid (CID 70389985) is 6-hydroxy-7-[5-hydroxy-3-(oxan-2-yloxy)-2-[2-(oxan-2-yloxy)-3-phenoxypropoxy]cyclopentyl]hept-4-ynoic acid.
What is the SMILES notation for 6-hydroxy-7-[5-hydroxy-3-(oxan-2-yloxy)-2-[2-(oxan-2-yloxy)-3-phenoxypropoxy]cyclopentyl]hept-4-ynoic acid?
The canonical SMILES for 6-hydroxy-7-[5-hydroxy-3-(oxan-2-yloxy)-2-[2-(oxan-2-yloxy)-3-phenoxypropoxy]cyclopentyl]hept-4-ynoic acid is O=C(O)CCC#CC(O)CC1C(O)CC(OC2CCCCO2)C1OCC(COc1ccccc1)OC1CCCCO1.
What is the InChIKey of 6-hydroxy-7-[5-hydroxy-3-(oxan-2-yloxy)-2-[2-(oxan-2-yloxy)-3-phenoxypropoxy]cyclopentyl]hept-4-ynoic acid?
The InChIKey is XWUBPPIFNZOHJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44O10/c32-22(10-4-5-13-28(34)35)18-25-26(33)19-27(41-30-15-7-9-17-37-30)31(25)39-21-24(40-29-14-6-8-16-36-29)20-38-23-11-2-1-3-12-23/h1-3,11-12,22,24-27,29-33H,5-9,13-21H2,(H,34,35).
What are the key properties of 6-hydroxy-7-[5-hydroxy-3-(oxan-2-yloxy)-2-[2-(oxan-2-yloxy)-3-phenoxypropoxy]cyclopentyl]hept-4-ynoic acid?
6-hydroxy-7-[5-hydroxy-3-(oxan-2-yloxy)-2-[2-(oxan-2-yloxy)-3-phenoxypropoxy]cyclopentyl]hept-4-ynoic acid has a molecular weight of 576.68 g/mol, XLogP of 3.27, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-7-[5-hydroxy-3-(oxan-2-yloxy)-2-[2-(oxan-2-yloxy)-3-phenoxypropoxy]cyclopentyl]hept-4-ynoic acid is sourced from PubChem (CID 70389985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).