(5S)-5-hydroxy-6-[4-[3-[4-[2-(1-hydroxycyclopentyl)ethyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]hexanoic acid

C32H46O5 — CID 57462997

IUPAC(5S)-5-hydroxy-6-[4-[3-[4-[2-(1-hydroxycyclopentyl)ethyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]hexanoic acid
SMILESCCC(CC)(c1ccc(CCC2(O)CCCC2)c(C)c1)c1ccc(OC[C@@H](O)CCCC(=O)O)c(C)c1
InChIInChI=1S/C32H46O5/c1-5-32(6-2,26-13-12-25(23(3)20-26)16-19-31(36)17-7-8-18-31)27-14-15-29(24(4)21-27)37-22-28(33)10-9-11-30(34)35/h12-15,20-21,28,33,36H,5-11,16-19,22H2,1-4H3,(H,34,35)/t28-/m0/s1
InChIKeyPPWVURLQHPTKJQ-NDEPHWFRSA-N
MW510.72 g/mol
LogP6.64
Rot. Bonds14

About (5S)-5-hydroxy-6-[4-[3-[4-[2-(1-hydroxycyclopentyl)ethyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]hexanoic acid

(5S)-5-hydroxy-6-[4-[3-[4-[2-(1-hydroxycyclopentyl)ethyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]hexanoic acid (PubChem CID 57462997) has the molecular formula C32H46O5 and a molecular weight of 510.72 g/mol. Its IUPAC name is (5S)-5-hydroxy-6-[4-[3-[4-[2-(1-hydroxycyclopentyl)ethyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]hexanoic acid.

Molecular Properties

Compound Name(5S)-5-hydroxy-6-[4-[3-[4-[2-(1-hydroxycyclopentyl)ethyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]hexanoic acid
PubChem CID57462997
Molecular FormulaC32H46O5
Molecular Weight510.72 g/mol
Exact Mass510.33
IUPAC Name(5S)-5-hydroxy-6-[4-[3-[4-[2-(1-hydroxycyclopentyl)ethyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]hexanoic acid
SMILESCCC(CC)(c1ccc(CCC2(O)CCCC2)c(C)c1)c1ccc(OC[C@@H](O)CCCC(=O)O)c(C)c1
InChIInChI=1S/C32H46O5/c1-5-32(6-2,26-13-12-25(23(3)20-26)16-19-31(36)17-7-8-18-31)27-14-15-29(24(4)21-27)37-22-28(33)10-9-11-30(34)35/h12-15,20-21,28,33,36H,5-11,16-19,22H2,1-4H3,(H,34,35)/t28-/m0/s1
InChIKeyPPWVURLQHPTKJQ-NDEPHWFRSA-N
XLogP6.64
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.72
LogP ≤ 56.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(4R)-4-hydroxy-5-[4-[3-[4-[2-(1-hydroxycyclobutyl)ethyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentanoic acid
CID 57462983
(5S)-5-hydroxy-6-[4-[3-[4-[2-(1-hydroxycyclohexyl)ethynyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]hexanoic acid
CID 57483406
(4S)-4-hydroxy-5-[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentanoic acid
CID 56678872
(4S)-4-hydroxy-5-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl]phenyl]pentan-3-yl]phenoxy]pentanoic acid
CID 11585045
(4R)-4-hydroxy-5-[4-[3-[4-[(E)-2-(1-hydroxycyclobutyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentanoic acid
CID 57462975
(4S)-4-hydroxy-5-[4-[3-[4-[(E)-2-(1-hydroxycyclobutyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentanoic acid
CID 57462974
(5S)-5-hydroxy-6-[4-[3-[4-[(E)-3-hydroxy-4,4-dimethylpent-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]hexanoic acid
CID 57483424
(5R)-5-hydroxy-6-[2-methyl-4-[3-[3-methyl-4-[(E)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-enyl]phenyl]pentan-3-yl]phenoxy]hexanoic acid
CID 11685739
5-[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentane-1,4-diol
CID 11705766
sodium (4R)-4-hydroxy-5-[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentanoate
CID 58598234
methyl 3-[4-[3-[4-(2,3-dihydroxypropoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]propanoate
CID 69333758
ethyl 2-[6-[4-[3-[4-[2-(1-hydroxycyclopentyl)ethyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]acetate;2-[6-[4-[3-[4-[2-(1-hydroxycyclopentyl)ethyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]acetic acid
CID 159309775

Frequently Asked Questions

What is the IUPAC name of (5S)-5-hydroxy-6-[4-[3-[4-[2-(1-hydroxycyclopentyl)ethyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]hexanoic acid?
The IUPAC name of (5S)-5-hydroxy-6-[4-[3-[4-[2-(1-hydroxycyclopentyl)ethyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]hexanoic acid (CID 57462997) is (5S)-5-hydroxy-6-[4-[3-[4-[2-(1-hydroxycyclopentyl)ethyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]hexanoic acid.
What is the SMILES notation for (5S)-5-hydroxy-6-[4-[3-[4-[2-(1-hydroxycyclopentyl)ethyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]hexanoic acid?
The canonical SMILES for (5S)-5-hydroxy-6-[4-[3-[4-[2-(1-hydroxycyclopentyl)ethyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]hexanoic acid is CCC(CC)(c1ccc(CCC2(O)CCCC2)c(C)c1)c1ccc(OC[C@@H](O)CCCC(=O)O)c(C)c1.
What is the InChIKey of (5S)-5-hydroxy-6-[4-[3-[4-[2-(1-hydroxycyclopentyl)ethyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]hexanoic acid?
The InChIKey is PPWVURLQHPTKJQ-NDEPHWFRSA-N. The full InChI is InChI=1S/C32H46O5/c1-5-32(6-2,26-13-12-25(23(3)20-26)16-19-31(36)17-7-8-18-31)27-14-15-29(24(4)21-27)37-22-28(33)10-9-11-30(34)35/h12-15,20-21,28,33,36H,5-11,16-19,22H2,1-4H3,(H,34,35)/t28-/m0/s1.
What are the key properties of (5S)-5-hydroxy-6-[4-[3-[4-[2-(1-hydroxycyclopentyl)ethyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]hexanoic acid?
(5S)-5-hydroxy-6-[4-[3-[4-[2-(1-hydroxycyclopentyl)ethyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]hexanoic acid has a molecular weight of 510.72 g/mol, XLogP of 6.64, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-hydroxy-6-[4-[3-[4-[2-(1-hydroxycyclopentyl)ethyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]hexanoic acid is sourced from PubChem (CID 57462997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).