[(4S)-4-(1,3-benzodioxol-5-ylcarbamoyloxy)-4-(4-hydroxyphenyl)butyl] 2-sulfanylacetate

C20H21NO7S — CID 23892710

IUPAC[(4S)-4-(1,3-benzodioxol-5-ylcarbamoyloxy)-4-(4-hydroxyphenyl)butyl] 2-sulfanylacetate
SMILESO=C(CS)OCCC[C@H](OC(=O)Nc1ccc2c(c1)OCO2)c1ccc(O)cc1
InChIInChI=1S/C20H21NO7S/c22-15-6-3-13(4-7-15)16(2-1-9-25-19(23)11-29)28-20(24)21-14-5-8-17-18(10-14)27-12-26-17/h3-8,10,16,22,29H,1-2,9,11-12H2,(H,21,24)/t16-/m0/s1
InChIKeyXWYPENMPLDVZCA-INIZCTEOSA-N
MW419.46 g/mol
LogP3.66
Rot. Bonds8

About [(4S)-4-(1,3-benzodioxol-5-ylcarbamoyloxy)-4-(4-hydroxyphenyl)butyl] 2-sulfanylacetate

[(4S)-4-(1,3-benzodioxol-5-ylcarbamoyloxy)-4-(4-hydroxyphenyl)butyl] 2-sulfanylacetate (PubChem CID 23892710) has the molecular formula C20H21NO7S and a molecular weight of 419.46 g/mol. Its IUPAC name is [(4S)-4-(1,3-benzodioxol-5-ylcarbamoyloxy)-4-(4-hydroxyphenyl)butyl] 2-sulfanylacetate.

Molecular Properties

Compound Name[(4S)-4-(1,3-benzodioxol-5-ylcarbamoyloxy)-4-(4-hydroxyphenyl)butyl] 2-sulfanylacetate
PubChem CID23892710
Molecular FormulaC20H21NO7S
Molecular Weight419.46 g/mol
Exact Mass419.10
IUPAC Name[(4S)-4-(1,3-benzodioxol-5-ylcarbamoyloxy)-4-(4-hydroxyphenyl)butyl] 2-sulfanylacetate
SMILESO=C(CS)OCCC[C@H](OC(=O)Nc1ccc2c(c1)OCO2)c1ccc(O)cc1
InChIInChI=1S/C20H21NO7S/c22-15-6-3-13(4-7-15)16(2-1-9-25-19(23)11-29)28-20(24)21-14-5-8-17-18(10-14)27-12-26-17/h3-8,10,16,22,29H,1-2,9,11-12H2,(H,21,24)/t16-/m0/s1
InChIKeyXWYPENMPLDVZCA-INIZCTEOSA-N
XLogP3.66
TPSA103.32 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(1S)-4-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]butyl] N-(1,3-benzodioxol-5-yl)carbamate
CID 23948849
[(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
1-(1,3-benzodioxol-5-yl)-3-(4-hydroxyphenyl)urea
CID 14545057
[(E,1R,2R)-7-(hydroxyamino)-1-(4-hydroxyphenyl)-2-methoxy-7-oxohept-5-enyl] N-(1,3-benzodioxol-5-yl)carbamate
CID 23948627
(E,4S,5S)-5-(1,3-benzodioxol-5-ylcarbamoyloxy)-5-(4-hydroxyphenyl)-4-methoxypent-2-enoic acid
CID 23864948
[(4R)-4-(3,5-dibromo-2-hydroxyphenyl)-4-[(4-methylphenyl)carbamoyloxy]butyl] 2-sulfanylacetate
CID 23892491
[(1R)-4-hydroxy-1-(4-hydroxyphenyl)butyl] N-phenylcarbamate
CID 23836660
[(1S,2R)-4-hydroxy-1-(3-hydroxy-4-methoxyphenyl)-2-methylbutyl] N-(1,3-benzodioxol-5-yl)carbamate
CID 23892351
[(4R)-4-[(4-cyanophenyl)carbamoyloxy]-4-(4-hydroxynaphthalen-1-yl)butyl] 2-sulfanylacetate
CID 23749628
[(3S,4S)-4-[(4-acetylphenyl)carbamoyloxy]-3-ethoxy-4-(4-hydroxyphenyl)butyl] 2-sulfanylacetate
CID 23920831
(E,5S)-5-(1,3-benzodioxol-5-ylcarbamoyloxy)-5-(4-hydroxynaphthalen-1-yl)pent-2-enoic acid
CID 23948300

Frequently Asked Questions

What is the IUPAC name of [(4S)-4-(1,3-benzodioxol-5-ylcarbamoyloxy)-4-(4-hydroxyphenyl)butyl] 2-sulfanylacetate?
The IUPAC name of [(4S)-4-(1,3-benzodioxol-5-ylcarbamoyloxy)-4-(4-hydroxyphenyl)butyl] 2-sulfanylacetate (CID 23892710) is [(4S)-4-(1,3-benzodioxol-5-ylcarbamoyloxy)-4-(4-hydroxyphenyl)butyl] 2-sulfanylacetate.
What is the SMILES notation for [(4S)-4-(1,3-benzodioxol-5-ylcarbamoyloxy)-4-(4-hydroxyphenyl)butyl] 2-sulfanylacetate?
The canonical SMILES for [(4S)-4-(1,3-benzodioxol-5-ylcarbamoyloxy)-4-(4-hydroxyphenyl)butyl] 2-sulfanylacetate is O=C(CS)OCCC[C@H](OC(=O)Nc1ccc2c(c1)OCO2)c1ccc(O)cc1.
What is the InChIKey of [(4S)-4-(1,3-benzodioxol-5-ylcarbamoyloxy)-4-(4-hydroxyphenyl)butyl] 2-sulfanylacetate?
The InChIKey is XWYPENMPLDVZCA-INIZCTEOSA-N. The full InChI is InChI=1S/C20H21NO7S/c22-15-6-3-13(4-7-15)16(2-1-9-25-19(23)11-29)28-20(24)21-14-5-8-17-18(10-14)27-12-26-17/h3-8,10,16,22,29H,1-2,9,11-12H2,(H,21,24)/t16-/m0/s1.
What are the key properties of [(4S)-4-(1,3-benzodioxol-5-ylcarbamoyloxy)-4-(4-hydroxyphenyl)butyl] 2-sulfanylacetate?
[(4S)-4-(1,3-benzodioxol-5-ylcarbamoyloxy)-4-(4-hydroxyphenyl)butyl] 2-sulfanylacetate has a molecular weight of 419.46 g/mol, XLogP of 3.66, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-4-(1,3-benzodioxol-5-ylcarbamoyloxy)-4-(4-hydroxyphenyl)butyl] 2-sulfanylacetate is sourced from PubChem (CID 23892710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).