2-[5-hydroxy-2-(3-hydroxy-3-methyl-4-phenylbutyl)-3-(oxan-2-yloxy)cyclopentyl]acetic acid

C23H34O6 — CID 21450050

IUPAC2-[5-hydroxy-2-(3-hydroxy-3-methyl-4-phenylbutyl)-3-(oxan-2-yloxy)cyclopentyl]acetic acid
SMILESCC(O)(CCC1C(OC2CCCCO2)CC(O)C1CC(=O)O)Cc1ccccc1
InChIInChI=1S/C23H34O6/c1-23(27,15-16-7-3-2-4-8-16)11-10-17-18(13-21(25)26)19(24)14-20(17)29-22-9-5-6-12-28-22/h2-4,7-8,17-20,22,24,27H,5-6,9-15H2,1H3,(H,25,26)
InChIKeyDSKVSCDBSVYLNN-UHFFFAOYSA-N
MW406.52 g/mol
LogP3.14
Rot. Bonds9

About 2-[5-hydroxy-2-(3-hydroxy-3-methyl-4-phenylbutyl)-3-(oxan-2-yloxy)cyclopentyl]acetic acid

2-[5-hydroxy-2-(3-hydroxy-3-methyl-4-phenylbutyl)-3-(oxan-2-yloxy)cyclopentyl]acetic acid (PubChem CID 21450050) has the molecular formula C23H34O6 and a molecular weight of 406.52 g/mol. Its IUPAC name is 2-[5-hydroxy-2-(3-hydroxy-3-methyl-4-phenylbutyl)-3-(oxan-2-yloxy)cyclopentyl]acetic acid.

Molecular Properties

Compound Name2-[5-hydroxy-2-(3-hydroxy-3-methyl-4-phenylbutyl)-3-(oxan-2-yloxy)cyclopentyl]acetic acid
PubChem CID21450050
Molecular FormulaC23H34O6
Molecular Weight406.52 g/mol
Exact Mass406.24
IUPAC Name2-[5-hydroxy-2-(3-hydroxy-3-methyl-4-phenylbutyl)-3-(oxan-2-yloxy)cyclopentyl]acetic acid
SMILESCC(O)(CCC1C(OC2CCCCO2)CC(O)C1CC(=O)O)Cc1ccccc1
InChIInChI=1S/C23H34O6/c1-23(27,15-16-7-3-2-4-8-16)11-10-17-18(13-21(25)26)19(24)14-20(17)29-22-9-5-6-12-28-22/h2-4,7-8,17-20,22,24,27H,5-6,9-15H2,1H3,(H,25,26)
InChIKeyDSKVSCDBSVYLNN-UHFFFAOYSA-N
XLogP3.14
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.52
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-hydroxy-2-(3-hydroxy-3-methyl-4-phenylbutyl)-3-(oxan-2-yloxy)cyclopentyl]acetic acid?
The IUPAC name of 2-[5-hydroxy-2-(3-hydroxy-3-methyl-4-phenylbutyl)-3-(oxan-2-yloxy)cyclopentyl]acetic acid (CID 21450050) is 2-[5-hydroxy-2-(3-hydroxy-3-methyl-4-phenylbutyl)-3-(oxan-2-yloxy)cyclopentyl]acetic acid.
What is the SMILES notation for 2-[5-hydroxy-2-(3-hydroxy-3-methyl-4-phenylbutyl)-3-(oxan-2-yloxy)cyclopentyl]acetic acid?
The canonical SMILES for 2-[5-hydroxy-2-(3-hydroxy-3-methyl-4-phenylbutyl)-3-(oxan-2-yloxy)cyclopentyl]acetic acid is CC(O)(CCC1C(OC2CCCCO2)CC(O)C1CC(=O)O)Cc1ccccc1.
What is the InChIKey of 2-[5-hydroxy-2-(3-hydroxy-3-methyl-4-phenylbutyl)-3-(oxan-2-yloxy)cyclopentyl]acetic acid?
The InChIKey is DSKVSCDBSVYLNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34O6/c1-23(27,15-16-7-3-2-4-8-16)11-10-17-18(13-21(25)26)19(24)14-20(17)29-22-9-5-6-12-28-22/h2-4,7-8,17-20,22,24,27H,5-6,9-15H2,1H3,(H,25,26).
What are the key properties of 2-[5-hydroxy-2-(3-hydroxy-3-methyl-4-phenylbutyl)-3-(oxan-2-yloxy)cyclopentyl]acetic acid?
2-[5-hydroxy-2-(3-hydroxy-3-methyl-4-phenylbutyl)-3-(oxan-2-yloxy)cyclopentyl]acetic acid has a molecular weight of 406.52 g/mol, XLogP of 3.14, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-hydroxy-2-(3-hydroxy-3-methyl-4-phenylbutyl)-3-(oxan-2-yloxy)cyclopentyl]acetic acid is sourced from PubChem (CID 21450050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).