(2R,3R)-4-tert-butyl-3-hydroxy-2-[(R)-(4-methylphenyl)sulfinyl]icos-11-enoic acid

C31H52O4S — CID 54521825

IUPAC(2R,3R)-4-tert-butyl-3-hydroxy-2-[(R)-(4-methylphenyl)sulfinyl]icos-11-enoic acid
SMILESCCCCCCCCC=CCCCCCCC([C@@H](O)[C@H](C(=O)O)[S@@](=O)c1ccc(C)cc1)C(C)(C)C
InChIInChI=1S/C31H52O4S/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27(31(3,4)5)28(32)29(30(33)34)36(35)26-23-21-25(2)22-24-26/h13-14,21-24,27-29,32H,6-12,15-20H2,1-5H3,(H,33,34)/t27?,28-,29-,36+/m1/s1
InChIKeyYQIQHKPHIFCXQA-MFXLDLAOSA-N
MW520.82 g/mol
LogP8.23
Rot. Bonds19

About (2R,3R)-4-tert-butyl-3-hydroxy-2-[(R)-(4-methylphenyl)sulfinyl]icos-11-enoic acid

(2R,3R)-4-tert-butyl-3-hydroxy-2-[(R)-(4-methylphenyl)sulfinyl]icos-11-enoic acid (PubChem CID 54521825) has the molecular formula C31H52O4S and a molecular weight of 520.82 g/mol. Its IUPAC name is (2R,3R)-4-tert-butyl-3-hydroxy-2-[(R)-(4-methylphenyl)sulfinyl]icos-11-enoic acid.

Molecular Properties

Compound Name(2R,3R)-4-tert-butyl-3-hydroxy-2-[(R)-(4-methylphenyl)sulfinyl]icos-11-enoic acid
PubChem CID54521825
Molecular FormulaC31H52O4S
Molecular Weight520.82 g/mol
Exact Mass520.36
IUPAC Name(2R,3R)-4-tert-butyl-3-hydroxy-2-[(R)-(4-methylphenyl)sulfinyl]icos-11-enoic acid
SMILESCCCCCCCCC=CCCCCCCC([C@@H](O)[C@H](C(=O)O)[S@@](=O)c1ccc(C)cc1)C(C)(C)C
InChIInChI=1S/C31H52O4S/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27(31(3,4)5)28(32)29(30(33)34)36(35)26-23-21-25(2)22-24-26/h13-14,21-24,27-29,32H,6-12,15-20H2,1-5H3,(H,33,34)/t27?,28-,29-,36+/m1/s1
InChIKeyYQIQHKPHIFCXQA-MFXLDLAOSA-N
XLogP8.23
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.82
LogP ≤ 58.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-Hydroxy-5-(4''-(methylthio)biphenyl-4-yl)pentanoic acid
CID 44626353
Methyl 7-hydroxy-9-methyl-13-(phenylthio)-8-propionyl-10-tridecenoate
CID 5469500
3-(3,4-Difluorophenyl)-4-hydroxy-2-[2-(4-methylsulfonylphenyl)but-2-enyl]-2-propyloctanoic acid
CID 91029994
tert-butyl 2-[(5S)-2-hydroxy-5-[(2S)-2-hydroxy-3-[(R)-(4-methylphenyl)sulfinyl]propyl]oxolan-2-yl]propanoate
CID 10319499
tert-butyl (8S)-8-hydroxy-2-methyl-9-[(R)-(4-methylphenyl)sulfinyl]-3,6-dioxononanoate
CID 10341522
tert-butyl (2R,3S)-3-hydroxy-2-(phenylsulfanylmethyl)octanoate
CID 10991383
diethyl 2-(5-hydroxy-5-methyl-2-oxohexyl)-2-[(E)-3-(4-methylphenyl)sulfonylprop-2-enyl]propanedioate
CID 102080365
methyl (6S)-6-hydroxy-7-[(R)-(4-methylphenyl)sulfinyl]heptanoate
CID 134855441
(2R)-2-[(2R,6R)-6-methyloxan-2-yl]-2-[(S)-(4-methylphenyl)sulfinyl]acetic acid
CID 134916899
(2S)-2-[(2R,6R)-6-methyloxan-2-yl]-2-[(S)-(4-methylphenyl)sulfinyl]acetic acid
CID 134917165
tert-butyl (2R,3R)-3-hydroxy-2-(phenylsulfanylmethyl)octanoate
CID 134918831
ethyl (6R)-6-hydroxy-7-[(R)-(4-methylphenyl)sulfinyl]heptanoate
CID 134971478

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-4-tert-butyl-3-hydroxy-2-[(R)-(4-methylphenyl)sulfinyl]icos-11-enoic acid?
The IUPAC name of (2R,3R)-4-tert-butyl-3-hydroxy-2-[(R)-(4-methylphenyl)sulfinyl]icos-11-enoic acid (CID 54521825) is (2R,3R)-4-tert-butyl-3-hydroxy-2-[(R)-(4-methylphenyl)sulfinyl]icos-11-enoic acid.
What is the SMILES notation for (2R,3R)-4-tert-butyl-3-hydroxy-2-[(R)-(4-methylphenyl)sulfinyl]icos-11-enoic acid?
The canonical SMILES for (2R,3R)-4-tert-butyl-3-hydroxy-2-[(R)-(4-methylphenyl)sulfinyl]icos-11-enoic acid is CCCCCCCCC=CCCCCCCC([C@@H](O)[C@H](C(=O)O)[S@@](=O)c1ccc(C)cc1)C(C)(C)C.
What is the InChIKey of (2R,3R)-4-tert-butyl-3-hydroxy-2-[(R)-(4-methylphenyl)sulfinyl]icos-11-enoic acid?
The InChIKey is YQIQHKPHIFCXQA-MFXLDLAOSA-N. The full InChI is InChI=1S/C31H52O4S/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27(31(3,4)5)28(32)29(30(33)34)36(35)26-23-21-25(2)22-24-26/h13-14,21-24,27-29,32H,6-12,15-20H2,1-5H3,(H,33,34)/t27?,28-,29-,36+/m1/s1.
What are the key properties of (2R,3R)-4-tert-butyl-3-hydroxy-2-[(R)-(4-methylphenyl)sulfinyl]icos-11-enoic acid?
(2R,3R)-4-tert-butyl-3-hydroxy-2-[(R)-(4-methylphenyl)sulfinyl]icos-11-enoic acid has a molecular weight of 520.82 g/mol, XLogP of 8.23, 19 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-4-tert-butyl-3-hydroxy-2-[(R)-(4-methylphenyl)sulfinyl]icos-11-enoic acid is sourced from PubChem (CID 54521825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).