(4S)-4-hydroxy-5-[4-[3-[4-[(E)-2-(1-hydroxycyclobutyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentanoic acid

C30H40O5 — CID 57462974

IUPAC(4S)-4-hydroxy-5-[4-[3-[4-[(E)-2-(1-hydroxycyclobutyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentanoic acid
SMILESCCC(CC)(c1ccc(/C=C/C2(O)CCC2)c(C)c1)c1ccc(OC[C@@H](O)CCC(=O)O)c(C)c1
InChIInChI=1S/C30H40O5/c1-5-30(6-2,24-9-8-23(21(3)18-24)14-17-29(34)15-7-16-29)25-10-12-27(22(4)19-25)35-20-26(31)11-13-28(32)33/h8-10,12,14,17-19,26,31,34H,5-7,11,13,15-16,20H2,1-4H3,(H,32,33)/b17-14+/t26-/m0/s1
InChIKeyPMZLYDWBDVRSKZ-FYUFWLIQSA-N
MW480.65 g/mol
LogP5.94
Rot. Bonds12

About (4S)-4-hydroxy-5-[4-[3-[4-[(E)-2-(1-hydroxycyclobutyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentanoic acid

(4S)-4-hydroxy-5-[4-[3-[4-[(E)-2-(1-hydroxycyclobutyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentanoic acid (PubChem CID 57462974) has the molecular formula C30H40O5 and a molecular weight of 480.65 g/mol. Its IUPAC name is (4S)-4-hydroxy-5-[4-[3-[4-[(E)-2-(1-hydroxycyclobutyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentanoic acid.

Molecular Properties

Compound Name(4S)-4-hydroxy-5-[4-[3-[4-[(E)-2-(1-hydroxycyclobutyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentanoic acid
PubChem CID57462974
Molecular FormulaC30H40O5
Molecular Weight480.65 g/mol
Exact Mass480.29
IUPAC Name(4S)-4-hydroxy-5-[4-[3-[4-[(E)-2-(1-hydroxycyclobutyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentanoic acid
SMILESCCC(CC)(c1ccc(/C=C/C2(O)CCC2)c(C)c1)c1ccc(OC[C@@H](O)CCC(=O)O)c(C)c1
InChIInChI=1S/C30H40O5/c1-5-30(6-2,24-9-8-23(21(3)18-24)14-17-29(34)15-7-16-29)25-10-12-27(22(4)19-25)35-20-26(31)11-13-28(32)33/h8-10,12,14,17-19,26,31,34H,5-7,11,13,15-16,20H2,1-4H3,(H,32,33)/b17-14+/t26-/m0/s1
InChIKeyPMZLYDWBDVRSKZ-FYUFWLIQSA-N
XLogP5.94
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.65
LogP ≤ 55.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(4R)-4-hydroxy-5-[4-[3-[4-[(E)-2-(1-hydroxycyclobutyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentanoic acid
CID 57462975
5-[4-[3-[4-[(E)-3-ethyl-3-hydroxyhex-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-4-hydroxypentanoic acid
CID 69334826
(4R)-4-hydroxy-5-[4-[3-[4-[2-(1-hydroxycyclobutyl)ethyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentanoic acid
CID 57462983
(4S)-4-hydroxy-5-[2-methyl-4-[3-[3-methyl-4-[4,4,5,5,5-pentafluoro-3-hydroxy-3-(1,1,2,2,2-pentafluoroethyl)pent-1-enyl]phenyl]pentan-3-yl]phenoxy]pentanoic acid
CID 90807549
2-[[4-[3-[4-[(E)-2-(1-hydroxycyclohexyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]propane-1,3-diol
CID 57483416
(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-ethyl-3-hydroxypent-1-enyl)-3-propylphenyl]pentan-3-yl]-2-methylphenoxy]-4-hydroxypentanoic acid
CID 69333921
ethyl 6-[4-[3-[4-[(E)-2-(1-hydroxycyclohexyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]hexanoate
CID 58598599
(4S)-5-[4-[3-[4-(3-ethyl-3-hydroxypent-1-ynyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-4-hydroxypentanoic acid
CID 57432991
ethane;5-[4-[3-[4-[(E)-3-ethyl-3-hydroxypent-1-enyl]-3-methylphenyl]pentan-3-yl]phenoxy]-4-hydroxypentanoic acid
CID 143107057
(4S)-5-[4-[3-[4-[(E)-4-ethyl-4-hydroxyhex-2-en-2-yl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-4-hydroxypentanoic acid
CID 58598451

Frequently Asked Questions

What is the IUPAC name of (4S)-4-hydroxy-5-[4-[3-[4-[(E)-2-(1-hydroxycyclobutyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentanoic acid?
The IUPAC name of (4S)-4-hydroxy-5-[4-[3-[4-[(E)-2-(1-hydroxycyclobutyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentanoic acid (CID 57462974) is (4S)-4-hydroxy-5-[4-[3-[4-[(E)-2-(1-hydroxycyclobutyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentanoic acid.
What is the SMILES notation for (4S)-4-hydroxy-5-[4-[3-[4-[(E)-2-(1-hydroxycyclobutyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentanoic acid?
The canonical SMILES for (4S)-4-hydroxy-5-[4-[3-[4-[(E)-2-(1-hydroxycyclobutyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentanoic acid is CCC(CC)(c1ccc(/C=C/C2(O)CCC2)c(C)c1)c1ccc(OC[C@@H](O)CCC(=O)O)c(C)c1.
What is the InChIKey of (4S)-4-hydroxy-5-[4-[3-[4-[(E)-2-(1-hydroxycyclobutyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentanoic acid?
The InChIKey is PMZLYDWBDVRSKZ-FYUFWLIQSA-N. The full InChI is InChI=1S/C30H40O5/c1-5-30(6-2,24-9-8-23(21(3)18-24)14-17-29(34)15-7-16-29)25-10-12-27(22(4)19-25)35-20-26(31)11-13-28(32)33/h8-10,12,14,17-19,26,31,34H,5-7,11,13,15-16,20H2,1-4H3,(H,32,33)/b17-14+/t26-/m0/s1.
What are the key properties of (4S)-4-hydroxy-5-[4-[3-[4-[(E)-2-(1-hydroxycyclobutyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentanoic acid?
(4S)-4-hydroxy-5-[4-[3-[4-[(E)-2-(1-hydroxycyclobutyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentanoic acid has a molecular weight of 480.65 g/mol, XLogP of 5.94, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-hydroxy-5-[4-[3-[4-[(E)-2-(1-hydroxycyclobutyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentanoic acid is sourced from PubChem (CID 57462974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).