[(3R,4R)-4-(1,3-benzodioxol-5-ylcarbamoyloxy)-4-(3-hydroxy-4-methoxyphenyl)-3-phenoxybutyl] 2-sulfanylacetate

C27H27NO9S — CID 23920427

IUPAC[(3R,4R)-4-(1,3-benzodioxol-5-ylcarbamoyloxy)-4-(3-hydroxy-4-methoxyphenyl)-3-phenoxybutyl] 2-sulfanylacetate
SMILESCOc1ccc([C@@H](OC(=O)Nc2ccc3c(c2)OCO3)[C@@H](CCOC(=O)CS)Oc2ccccc2)cc1O
InChIInChI=1S/C27H27NO9S/c1-32-21-9-7-17(13-20(21)29)26(37-27(31)28-18-8-10-22-24(14-18)35-16-34-22)23(11-12-33-25(30)15-38)36-19-5-3-2-4-6-19/h2-10,13-14,23,26,29,38H,11-12,15-16H2,1H3,(H,28,31)/t23-,26-/m1/s1
InChIKeyFPDDXHXOQIHWJR-ZEQKJWHPSA-N
MW541.58 g/mol
LogP4.73
Rot. Bonds11

About [(3R,4R)-4-(1,3-benzodioxol-5-ylcarbamoyloxy)-4-(3-hydroxy-4-methoxyphenyl)-3-phenoxybutyl] 2-sulfanylacetate

[(3R,4R)-4-(1,3-benzodioxol-5-ylcarbamoyloxy)-4-(3-hydroxy-4-methoxyphenyl)-3-phenoxybutyl] 2-sulfanylacetate (PubChem CID 23920427) has the molecular formula C27H27NO9S and a molecular weight of 541.58 g/mol. Its IUPAC name is [(3R,4R)-4-(1,3-benzodioxol-5-ylcarbamoyloxy)-4-(3-hydroxy-4-methoxyphenyl)-3-phenoxybutyl] 2-sulfanylacetate.

Molecular Properties

Compound Name[(3R,4R)-4-(1,3-benzodioxol-5-ylcarbamoyloxy)-4-(3-hydroxy-4-methoxyphenyl)-3-phenoxybutyl] 2-sulfanylacetate
PubChem CID23920427
Molecular FormulaC27H27NO9S
Molecular Weight541.58 g/mol
Exact Mass541.14
IUPAC Name[(3R,4R)-4-(1,3-benzodioxol-5-ylcarbamoyloxy)-4-(3-hydroxy-4-methoxyphenyl)-3-phenoxybutyl] 2-sulfanylacetate
SMILESCOc1ccc([C@@H](OC(=O)Nc2ccc3c(c2)OCO3)[C@@H](CCOC(=O)CS)Oc2ccccc2)cc1O
InChIInChI=1S/C27H27NO9S/c1-32-21-9-7-17(13-20(21)29)26(37-27(31)28-18-8-10-22-24(14-18)35-16-34-22)23(11-12-33-25(30)15-38)36-19-5-3-2-4-6-19/h2-10,13-14,23,26,29,38H,11-12,15-16H2,1H3,(H,28,31)/t23-,26-/m1/s1
InChIKeyFPDDXHXOQIHWJR-ZEQKJWHPSA-N
XLogP4.73
TPSA121.78 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.58
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(3R,4R)-4-(1,3-benzodioxol-5-ylcarbamoyloxy)-4-(3-hydroxy-4-methoxyphenyl)-3-phenoxybutyl] 2-sulfanylacetate with MolForge

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Related Compounds

[(3R,4R)-4-[(4-acetylphenyl)carbamoyloxy]-4-(3-hydroxy-4-methoxyphenyl)-3-phenoxybutyl] 2-sulfanylacetate
CID 23807630
[(3S,4S)-4-[(4-acetylphenyl)carbamoyloxy]-4-(3-hydroxy-4-methoxyphenyl)-3-phenoxybutyl] 2-sulfanylacetate
CID 23948296
[(3R,4S)-4-(3-hydroxy-4-methoxyphenyl)-3-methyl-4-(phenylcarbamoyloxy)butyl] 2-sulfanylacetate
CID 23807601
[(1S,2R)-4-hydroxy-1-(3-hydroxy-4-methoxyphenyl)-2-methylbutyl] N-(1,3-benzodioxol-5-yl)carbamate
CID 23892351
[(3R,4R)-4-(3-fluoro-4-hydroxyphenyl)-4-[(4-methylsulfanylphenyl)carbamoyloxy]-3-phenoxybutyl] 2-sulfanylacetate
CID 23948568
[(3R,4R)-4-[(4-acetylphenyl)carbamoyloxy]-3-ethoxy-4-(3-hydroxy-4-methoxyphenyl)butyl] 2-sulfanylacetate
CID 23749547
(E,4S,5S)-5-(1,3-benzodioxol-5-ylcarbamoyloxy)-5-(3-hydroxy-4-methoxyphenyl)-4-methoxypent-2-enoic acid
CID 23807657
[(3S,4R)-4-(1,3-benzodioxol-5-ylcarbamoyloxy)-4-(2-hydroxy-5-iodophenyl)-3-methylbutyl] 2-sulfanylacetate
CID 23778901
[(E,1S,2S)-7-(hydroxyamino)-1-(3-hydroxy-4-methoxyphenyl)-2-methyl-7-oxohept-5-enyl] N-(1,3-benzodioxol-5-yl)carbamate
CID 23920416
[(3S,4S)-4-(3-hydroxy-4-methoxyphenyl)-3-methyl-4-[(4-methylsulfanylphenyl)carbamoyloxy]butyl] 2-sulfanylacetate
CID 23778609
[(3R,4R)-4-[3-(2-hydroxyethoxy)phenyl]-3-phenoxy-4-(phenylcarbamoyloxy)butyl] 2-sulfanylacetate
CID 23836803
[(4S)-4-(1,3-benzodioxol-5-ylcarbamoyloxy)-4-(4-hydroxyphenyl)butyl] 2-sulfanylacetate
CID 23892710

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-4-(1,3-benzodioxol-5-ylcarbamoyloxy)-4-(3-hydroxy-4-methoxyphenyl)-3-phenoxybutyl] 2-sulfanylacetate?
The IUPAC name of [(3R,4R)-4-(1,3-benzodioxol-5-ylcarbamoyloxy)-4-(3-hydroxy-4-methoxyphenyl)-3-phenoxybutyl] 2-sulfanylacetate (CID 23920427) is [(3R,4R)-4-(1,3-benzodioxol-5-ylcarbamoyloxy)-4-(3-hydroxy-4-methoxyphenyl)-3-phenoxybutyl] 2-sulfanylacetate.
What is the SMILES notation for [(3R,4R)-4-(1,3-benzodioxol-5-ylcarbamoyloxy)-4-(3-hydroxy-4-methoxyphenyl)-3-phenoxybutyl] 2-sulfanylacetate?
The canonical SMILES for [(3R,4R)-4-(1,3-benzodioxol-5-ylcarbamoyloxy)-4-(3-hydroxy-4-methoxyphenyl)-3-phenoxybutyl] 2-sulfanylacetate is COc1ccc([C@@H](OC(=O)Nc2ccc3c(c2)OCO3)[C@@H](CCOC(=O)CS)Oc2ccccc2)cc1O.
What is the InChIKey of [(3R,4R)-4-(1,3-benzodioxol-5-ylcarbamoyloxy)-4-(3-hydroxy-4-methoxyphenyl)-3-phenoxybutyl] 2-sulfanylacetate?
The InChIKey is FPDDXHXOQIHWJR-ZEQKJWHPSA-N. The full InChI is InChI=1S/C27H27NO9S/c1-32-21-9-7-17(13-20(21)29)26(37-27(31)28-18-8-10-22-24(14-18)35-16-34-22)23(11-12-33-25(30)15-38)36-19-5-3-2-4-6-19/h2-10,13-14,23,26,29,38H,11-12,15-16H2,1H3,(H,28,31)/t23-,26-/m1/s1.
What are the key properties of [(3R,4R)-4-(1,3-benzodioxol-5-ylcarbamoyloxy)-4-(3-hydroxy-4-methoxyphenyl)-3-phenoxybutyl] 2-sulfanylacetate?
[(3R,4R)-4-(1,3-benzodioxol-5-ylcarbamoyloxy)-4-(3-hydroxy-4-methoxyphenyl)-3-phenoxybutyl] 2-sulfanylacetate has a molecular weight of 541.58 g/mol, XLogP of 4.73, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-4-(1,3-benzodioxol-5-ylcarbamoyloxy)-4-(3-hydroxy-4-methoxyphenyl)-3-phenoxybutyl] 2-sulfanylacetate is sourced from PubChem (CID 23920427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).