[(3S,4R)-4-(1,3-benzodioxol-5-ylcarbamoyloxy)-4-(2-hydroxy-5-iodophenyl)-3-methylbutyl] 2-sulfanylacetate

C21H22INO7S — CID 23778901

IUPAC[(3S,4R)-4-(1,3-benzodioxol-5-ylcarbamoyloxy)-4-(2-hydroxy-5-iodophenyl)-3-methylbutyl] 2-sulfanylacetate
SMILESC[C@@H](CCOC(=O)CS)[C@@H](OC(=O)Nc1ccc2c(c1)OCO2)c1cc(I)ccc1O
InChIInChI=1S/C21H22INO7S/c1-12(6-7-27-19(25)10-31)20(15-8-13(22)2-4-16(15)24)30-21(26)23-14-3-5-17-18(9-14)29-11-28-17/h2-5,8-9,12,20,24,31H,6-7,10-11H2,1H3,(H,23,26)/t12-,20+/m0/s1
InChIKeyFNDYZJRICMFFCX-FKIZINRSSA-N
MW559.38 g/mol
LogP4.51
Rot. Bonds8

About [(3S,4R)-4-(1,3-benzodioxol-5-ylcarbamoyloxy)-4-(2-hydroxy-5-iodophenyl)-3-methylbutyl] 2-sulfanylacetate

[(3S,4R)-4-(1,3-benzodioxol-5-ylcarbamoyloxy)-4-(2-hydroxy-5-iodophenyl)-3-methylbutyl] 2-sulfanylacetate (PubChem CID 23778901) has the molecular formula C21H22INO7S and a molecular weight of 559.38 g/mol. Its IUPAC name is [(3S,4R)-4-(1,3-benzodioxol-5-ylcarbamoyloxy)-4-(2-hydroxy-5-iodophenyl)-3-methylbutyl] 2-sulfanylacetate.

Molecular Properties

Compound Name[(3S,4R)-4-(1,3-benzodioxol-5-ylcarbamoyloxy)-4-(2-hydroxy-5-iodophenyl)-3-methylbutyl] 2-sulfanylacetate
PubChem CID23778901
Molecular FormulaC21H22INO7S
Molecular Weight559.38 g/mol
Exact Mass559.02
IUPAC Name[(3S,4R)-4-(1,3-benzodioxol-5-ylcarbamoyloxy)-4-(2-hydroxy-5-iodophenyl)-3-methylbutyl] 2-sulfanylacetate
SMILESC[C@@H](CCOC(=O)CS)[C@@H](OC(=O)Nc1ccc2c(c1)OCO2)c1cc(I)ccc1O
InChIInChI=1S/C21H22INO7S/c1-12(6-7-27-19(25)10-31)20(15-8-13(22)2-4-16(15)24)30-21(26)23-14-3-5-17-18(9-14)29-11-28-17/h2-5,8-9,12,20,24,31H,6-7,10-11H2,1H3,(H,23,26)/t12-,20+/m0/s1
InChIKeyFNDYZJRICMFFCX-FKIZINRSSA-N
XLogP4.51
TPSA103.32 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.38
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-cyanophenyl)carbamoyloxy]-3-ethoxy-4-(2-hydroxy-5-iodophenyl)butyl] 2-sulfanylacetate
CID 23948497
[(3R,4R)-4-(2-hydroxy-5-iodophenyl)-3-phenoxy-4-(phenylcarbamoyloxy)butyl] 2-sulfanylacetate
CID 23836540
[(3R,4R)-4-(1,3-benzodioxol-5-ylcarbamoyloxy)-4-(3-hydroxy-4-methoxyphenyl)-3-phenoxybutyl] 2-sulfanylacetate
CID 23920427
[(4S)-4-(1,3-benzodioxol-5-ylcarbamoyloxy)-4-(4-hydroxyphenyl)butyl] 2-sulfanylacetate
CID 23892710
[(3R,4S)-4-(4-hydroxynaphthalen-1-yl)-3-methyl-4-[(4-methylphenyl)carbamoyloxy]butyl] 2-sulfanylacetate
CID 23749600
[(1S,2R)-4-hydroxy-1-(3-hydroxy-4-methoxyphenyl)-2-methylbutyl] N-(1,3-benzodioxol-5-yl)carbamate
CID 23892351
(E,6S,7R)-7-(2-hydroxy-5-iodophenyl)-6-methyl-7-[(4-methylsulfanylphenyl)carbamoyloxy]hept-2-enoic acid
CID 23976626
[(3R,4S)-4-[(4-acetylphenyl)carbamoyloxy]-4-(3,5-dibromo-2-hydroxyphenyl)-3-methylbutyl] 2-sulfanylacetate
CID 23948362
[(E,1S,2R)-1-(5-bromo-2-hydroxyphenyl)-5-(hydroxyamino)-2-methyl-5-oxopent-3-enyl] N-(1,3-benzodioxol-5-yl)carbamate
CID 23778799
[(E,1R,2R)-7-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-2-methyl-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate
CID 23836558
[(3R,4S)-4-(3-hydroxy-4-methoxyphenyl)-3-methyl-4-(phenylcarbamoyloxy)butyl] 2-sulfanylacetate
CID 23807601
[(3S,4S)-4-(3-hydroxy-4-methoxyphenyl)-3-methyl-4-[(4-methylsulfanylphenyl)carbamoyloxy]butyl] 2-sulfanylacetate
CID 23778609

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-4-(1,3-benzodioxol-5-ylcarbamoyloxy)-4-(2-hydroxy-5-iodophenyl)-3-methylbutyl] 2-sulfanylacetate?
The IUPAC name of [(3S,4R)-4-(1,3-benzodioxol-5-ylcarbamoyloxy)-4-(2-hydroxy-5-iodophenyl)-3-methylbutyl] 2-sulfanylacetate (CID 23778901) is [(3S,4R)-4-(1,3-benzodioxol-5-ylcarbamoyloxy)-4-(2-hydroxy-5-iodophenyl)-3-methylbutyl] 2-sulfanylacetate.
What is the SMILES notation for [(3S,4R)-4-(1,3-benzodioxol-5-ylcarbamoyloxy)-4-(2-hydroxy-5-iodophenyl)-3-methylbutyl] 2-sulfanylacetate?
The canonical SMILES for [(3S,4R)-4-(1,3-benzodioxol-5-ylcarbamoyloxy)-4-(2-hydroxy-5-iodophenyl)-3-methylbutyl] 2-sulfanylacetate is C[C@@H](CCOC(=O)CS)[C@@H](OC(=O)Nc1ccc2c(c1)OCO2)c1cc(I)ccc1O.
What is the InChIKey of [(3S,4R)-4-(1,3-benzodioxol-5-ylcarbamoyloxy)-4-(2-hydroxy-5-iodophenyl)-3-methylbutyl] 2-sulfanylacetate?
The InChIKey is FNDYZJRICMFFCX-FKIZINRSSA-N. The full InChI is InChI=1S/C21H22INO7S/c1-12(6-7-27-19(25)10-31)20(15-8-13(22)2-4-16(15)24)30-21(26)23-14-3-5-17-18(9-14)29-11-28-17/h2-5,8-9,12,20,24,31H,6-7,10-11H2,1H3,(H,23,26)/t12-,20+/m0/s1.
What are the key properties of [(3S,4R)-4-(1,3-benzodioxol-5-ylcarbamoyloxy)-4-(2-hydroxy-5-iodophenyl)-3-methylbutyl] 2-sulfanylacetate?
[(3S,4R)-4-(1,3-benzodioxol-5-ylcarbamoyloxy)-4-(2-hydroxy-5-iodophenyl)-3-methylbutyl] 2-sulfanylacetate has a molecular weight of 559.38 g/mol, XLogP of 4.51, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-4-(1,3-benzodioxol-5-ylcarbamoyloxy)-4-(2-hydroxy-5-iodophenyl)-3-methylbutyl] 2-sulfanylacetate is sourced from PubChem (CID 23778901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).