[(3R,4R)-4-(2-hydroxy-5-iodophenyl)-3-phenoxy-4-(phenylcarbamoyloxy)butyl] 2-sulfanylacetate

C25H24INO6S — CID 23836540

IUPAC[(3R,4R)-4-(2-hydroxy-5-iodophenyl)-3-phenoxy-4-(phenylcarbamoyloxy)butyl] 2-sulfanylacetate
SMILESO=C(CS)OCC[C@@H](Oc1ccccc1)[C@H](OC(=O)Nc1ccccc1)c1cc(I)ccc1O
InChIInChI=1S/C25H24INO6S/c26-17-11-12-21(28)20(15-17)24(33-25(30)27-18-7-3-1-4-8-18)22(13-14-31-23(29)16-34)32-19-9-5-2-6-10-19/h1-12,15,22,24,28,34H,13-14,16H2,(H,27,30)/t22-,24-/m1/s1
InChIKeyAGTJCZMOQKVNOA-ISKFKSNPSA-N
MW593.44 g/mol
LogP5.60
Rot. Bonds10

About [(3R,4R)-4-(2-hydroxy-5-iodophenyl)-3-phenoxy-4-(phenylcarbamoyloxy)butyl] 2-sulfanylacetate

[(3R,4R)-4-(2-hydroxy-5-iodophenyl)-3-phenoxy-4-(phenylcarbamoyloxy)butyl] 2-sulfanylacetate (PubChem CID 23836540) has the molecular formula C25H24INO6S and a molecular weight of 593.44 g/mol. Its IUPAC name is [(3R,4R)-4-(2-hydroxy-5-iodophenyl)-3-phenoxy-4-(phenylcarbamoyloxy)butyl] 2-sulfanylacetate.

Molecular Properties

Compound Name[(3R,4R)-4-(2-hydroxy-5-iodophenyl)-3-phenoxy-4-(phenylcarbamoyloxy)butyl] 2-sulfanylacetate
PubChem CID23836540
Molecular FormulaC25H24INO6S
Molecular Weight593.44 g/mol
Exact Mass593.04
IUPAC Name[(3R,4R)-4-(2-hydroxy-5-iodophenyl)-3-phenoxy-4-(phenylcarbamoyloxy)butyl] 2-sulfanylacetate
SMILESO=C(CS)OCC[C@@H](Oc1ccccc1)[C@H](OC(=O)Nc1ccccc1)c1cc(I)ccc1O
InChIInChI=1S/C25H24INO6S/c26-17-11-12-21(28)20(15-17)24(33-25(30)27-18-7-3-1-4-8-18)22(13-14-31-23(29)16-34)32-19-9-5-2-6-10-19/h1-12,15,22,24,28,34H,13-14,16H2,(H,27,30)/t22-,24-/m1/s1
InChIKeyAGTJCZMOQKVNOA-ISKFKSNPSA-N
XLogP5.60
TPSA94.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.44
LogP ≤ 55.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[(3R,4R)-4-(4-hydroxynaphthalen-1-yl)-4-[(4-methylphenyl)carbamoyloxy]-3-phenoxybutyl] 2-sulfanylacetate
CID 23836365
[(E,1S,2S)-7-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-7-oxo-2-phenoxyhept-5-enyl] N-phenylcarbamate
CID 23976640
[(3R,4R)-4-[(4-cyanophenyl)carbamoyloxy]-3-ethoxy-4-(2-hydroxy-5-iodophenyl)butyl] 2-sulfanylacetate
CID 23948497
[(3R,4R)-4-[3-(2-hydroxyethoxy)phenyl]-3-phenoxy-4-(phenylcarbamoyloxy)butyl] 2-sulfanylacetate
CID 23836803
[(3R,4R)-4-(3-fluoro-4-hydroxyphenyl)-4-[(4-methylsulfanylphenyl)carbamoyloxy]-3-phenoxybutyl] 2-sulfanylacetate
CID 23948568
[(3S,4S)-4-[(4-acetylphenyl)carbamoyloxy]-4-(3-hydroxy-4-methoxyphenyl)-3-phenoxybutyl] 2-sulfanylacetate
CID 23948296
[(3R,4R)-4-[(4-acetylphenyl)carbamoyloxy]-4-(3-hydroxy-4-methoxyphenyl)-3-phenoxybutyl] 2-sulfanylacetate
CID 23807630
[(3S,4R)-4-(1,3-benzodioxol-5-ylcarbamoyloxy)-4-(2-hydroxy-5-iodophenyl)-3-methylbutyl] 2-sulfanylacetate
CID 23778901
[(3R,4R)-4-(1,3-benzodioxol-5-ylcarbamoyloxy)-4-(3-hydroxy-4-methoxyphenyl)-3-phenoxybutyl] 2-sulfanylacetate
CID 23920427
(E,4R,5S)-5-(2-hydroxy-5-iodophenyl)-4-methyl-5-(phenylcarbamoyloxy)pent-2-enoic acid
CID 23807866
(E,6S,7S)-7-(5-bromo-2-hydroxyphenyl)-7-[(4-bromophenyl)carbamoyloxy]-6-phenoxyhept-2-enoic acid
CID 23976575
[(3R,4S)-4-(3-hydroxy-4-methoxyphenyl)-3-methyl-4-(phenylcarbamoyloxy)butyl] 2-sulfanylacetate
CID 23807601

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-4-(2-hydroxy-5-iodophenyl)-3-phenoxy-4-(phenylcarbamoyloxy)butyl] 2-sulfanylacetate?
The IUPAC name of [(3R,4R)-4-(2-hydroxy-5-iodophenyl)-3-phenoxy-4-(phenylcarbamoyloxy)butyl] 2-sulfanylacetate (CID 23836540) is [(3R,4R)-4-(2-hydroxy-5-iodophenyl)-3-phenoxy-4-(phenylcarbamoyloxy)butyl] 2-sulfanylacetate.
What is the SMILES notation for [(3R,4R)-4-(2-hydroxy-5-iodophenyl)-3-phenoxy-4-(phenylcarbamoyloxy)butyl] 2-sulfanylacetate?
The canonical SMILES for [(3R,4R)-4-(2-hydroxy-5-iodophenyl)-3-phenoxy-4-(phenylcarbamoyloxy)butyl] 2-sulfanylacetate is O=C(CS)OCC[C@@H](Oc1ccccc1)[C@H](OC(=O)Nc1ccccc1)c1cc(I)ccc1O.
What is the InChIKey of [(3R,4R)-4-(2-hydroxy-5-iodophenyl)-3-phenoxy-4-(phenylcarbamoyloxy)butyl] 2-sulfanylacetate?
The InChIKey is AGTJCZMOQKVNOA-ISKFKSNPSA-N. The full InChI is InChI=1S/C25H24INO6S/c26-17-11-12-21(28)20(15-17)24(33-25(30)27-18-7-3-1-4-8-18)22(13-14-31-23(29)16-34)32-19-9-5-2-6-10-19/h1-12,15,22,24,28,34H,13-14,16H2,(H,27,30)/t22-,24-/m1/s1.
What are the key properties of [(3R,4R)-4-(2-hydroxy-5-iodophenyl)-3-phenoxy-4-(phenylcarbamoyloxy)butyl] 2-sulfanylacetate?
[(3R,4R)-4-(2-hydroxy-5-iodophenyl)-3-phenoxy-4-(phenylcarbamoyloxy)butyl] 2-sulfanylacetate has a molecular weight of 593.44 g/mol, XLogP of 5.60, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-4-(2-hydroxy-5-iodophenyl)-3-phenoxy-4-(phenylcarbamoyloxy)butyl] 2-sulfanylacetate is sourced from PubChem (CID 23836540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).