(4R)-4-hydroxy-5-[4-[3-[4-[2-(1-hydroxycyclobutyl)ethyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentanoic acid

C30H42O5 — CID 57462983

IUPAC(4R)-4-hydroxy-5-[4-[3-[4-[2-(1-hydroxycyclobutyl)ethyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentanoic acid
SMILESCCC(CC)(c1ccc(CCC2(O)CCC2)c(C)c1)c1ccc(OC[C@H](O)CCC(=O)O)c(C)c1
InChIInChI=1S/C30H42O5/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/h8-10,12,18-19,26,31,34H,5-7,11,13-17,20H2,1-4H3,(H,32,33)/t26-/m1/s1
InChIKeyBBVCOTOBKQIIPT-AREMUKBSSA-N
MW482.66 g/mol
LogP5.86
Rot. Bonds13

About (4R)-4-hydroxy-5-[4-[3-[4-[2-(1-hydroxycyclobutyl)ethyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentanoic acid

(4R)-4-hydroxy-5-[4-[3-[4-[2-(1-hydroxycyclobutyl)ethyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentanoic acid (PubChem CID 57462983) has the molecular formula C30H42O5 and a molecular weight of 482.66 g/mol. Its IUPAC name is (4R)-4-hydroxy-5-[4-[3-[4-[2-(1-hydroxycyclobutyl)ethyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentanoic acid.

Molecular Properties

Compound Name(4R)-4-hydroxy-5-[4-[3-[4-[2-(1-hydroxycyclobutyl)ethyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentanoic acid
PubChem CID57462983
Molecular FormulaC30H42O5
Molecular Weight482.66 g/mol
Exact Mass482.30
IUPAC Name(4R)-4-hydroxy-5-[4-[3-[4-[2-(1-hydroxycyclobutyl)ethyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentanoic acid
SMILESCCC(CC)(c1ccc(CCC2(O)CCC2)c(C)c1)c1ccc(OC[C@H](O)CCC(=O)O)c(C)c1
InChIInChI=1S/C30H42O5/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/h8-10,12,18-19,26,31,34H,5-7,11,13-17,20H2,1-4H3,(H,32,33)/t26-/m1/s1
InChIKeyBBVCOTOBKQIIPT-AREMUKBSSA-N
XLogP5.86
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.66
LogP ≤ 55.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(5S)-5-hydroxy-6-[4-[3-[4-[2-(1-hydroxycyclopentyl)ethyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]hexanoic acid
CID 57462997
(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-[4-[3-[4-[(E)-2-(1-hydroxycyclobutyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentanoic acid
CID 57462974
(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-[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
sodium (4R)-4-hydroxy-5-[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentanoate
CID 58598234
(5S)-5-hydroxy-6-[4-[3-[4-[2-(1-hydroxycyclohexyl)ethynyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]hexanoic acid
CID 57483406
(4S)-5-[4-[3-[4-(3-ethyl-3-hydroxypent-1-ynyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-4-hydroxypentanoic acid
CID 57432991
5-[4-[3-[4-(3-ethyl-3-hydroxypent-1-enyl)-3-propylphenyl]pentan-3-yl]-2-methylphenoxy]-4-hydroxypentanoic acid
CID 69333921
(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
methyl 3-[4-[3-[4-(2,3-dihydroxypropoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]propanoate
CID 69333758
(4S)-4-hydroxy-5-[4-[3-[4-(3-hydroxy-3-propylhex-1-ynyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentanoic acid
CID 58598602

Frequently Asked Questions

What is the IUPAC name of (4R)-4-hydroxy-5-[4-[3-[4-[2-(1-hydroxycyclobutyl)ethyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentanoic acid?
The IUPAC name of (4R)-4-hydroxy-5-[4-[3-[4-[2-(1-hydroxycyclobutyl)ethyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentanoic acid (CID 57462983) is (4R)-4-hydroxy-5-[4-[3-[4-[2-(1-hydroxycyclobutyl)ethyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentanoic acid.
What is the SMILES notation for (4R)-4-hydroxy-5-[4-[3-[4-[2-(1-hydroxycyclobutyl)ethyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentanoic acid?
The canonical SMILES for (4R)-4-hydroxy-5-[4-[3-[4-[2-(1-hydroxycyclobutyl)ethyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentanoic acid is CCC(CC)(c1ccc(CCC2(O)CCC2)c(C)c1)c1ccc(OC[C@H](O)CCC(=O)O)c(C)c1.
What is the InChIKey of (4R)-4-hydroxy-5-[4-[3-[4-[2-(1-hydroxycyclobutyl)ethyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentanoic acid?
The InChIKey is BBVCOTOBKQIIPT-AREMUKBSSA-N. The full InChI is InChI=1S/C30H42O5/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/h8-10,12,18-19,26,31,34H,5-7,11,13-17,20H2,1-4H3,(H,32,33)/t26-/m1/s1.
What are the key properties of (4R)-4-hydroxy-5-[4-[3-[4-[2-(1-hydroxycyclobutyl)ethyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentanoic acid?
(4R)-4-hydroxy-5-[4-[3-[4-[2-(1-hydroxycyclobutyl)ethyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentanoic acid has a molecular weight of 482.66 g/mol, XLogP of 5.86, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-hydroxy-5-[4-[3-[4-[2-(1-hydroxycyclobutyl)ethyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentanoic acid is sourced from PubChem (CID 57462983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).