[(4R)-4-(benzoylcarbamoyloxy)-4-(4-hydroxynaphthalen-1-yl)-3,3-dimethylbutyl] 2-sulfanylacetate

C26H27NO6S — CID 23836376

IUPAC[(4R)-4-(benzoylcarbamoyloxy)-4-(4-hydroxynaphthalen-1-yl)-3,3-dimethylbutyl] 2-sulfanylacetate
SMILESCC(C)(CCOC(=O)CS)[C@@H](OC(=O)NC(=O)c1ccccc1)c1ccc(O)c2ccccc12
InChIInChI=1S/C26H27NO6S/c1-26(2,14-15-32-22(29)16-34)23(20-12-13-21(28)19-11-7-6-10-18(19)20)33-25(31)27-24(30)17-8-4-3-5-9-17/h3-13,23,28,34H,14-16H2,1-2H3,(H,27,30,31)/t23-/m0/s1
InChIKeyUYPVUWBSXJSQGK-QHCPKHFHSA-N
MW481.57 g/mol
LogP5.04
Rot. Bonds8

About [(4R)-4-(benzoylcarbamoyloxy)-4-(4-hydroxynaphthalen-1-yl)-3,3-dimethylbutyl] 2-sulfanylacetate

[(4R)-4-(benzoylcarbamoyloxy)-4-(4-hydroxynaphthalen-1-yl)-3,3-dimethylbutyl] 2-sulfanylacetate (PubChem CID 23836376) has the molecular formula C26H27NO6S and a molecular weight of 481.57 g/mol. Its IUPAC name is [(4R)-4-(benzoylcarbamoyloxy)-4-(4-hydroxynaphthalen-1-yl)-3,3-dimethylbutyl] 2-sulfanylacetate.

Molecular Properties

Compound Name[(4R)-4-(benzoylcarbamoyloxy)-4-(4-hydroxynaphthalen-1-yl)-3,3-dimethylbutyl] 2-sulfanylacetate
PubChem CID23836376
Molecular FormulaC26H27NO6S
Molecular Weight481.57 g/mol
Exact Mass481.16
IUPAC Name[(4R)-4-(benzoylcarbamoyloxy)-4-(4-hydroxynaphthalen-1-yl)-3,3-dimethylbutyl] 2-sulfanylacetate
SMILESCC(C)(CCOC(=O)CS)[C@@H](OC(=O)NC(=O)c1ccccc1)c1ccc(O)c2ccccc12
InChIInChI=1S/C26H27NO6S/c1-26(2,14-15-32-22(29)16-34)23(20-12-13-21(28)19-11-7-6-10-18(19)20)33-25(31)27-24(30)17-8-4-3-5-9-17/h3-13,23,28,34H,14-16H2,1-2H3,(H,27,30,31)/t23-/m0/s1
InChIKeyUYPVUWBSXJSQGK-QHCPKHFHSA-N
XLogP5.04
TPSA101.93 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.57
LogP ≤ 55.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(4R)-4-(benzoylcarbamoyloxy)-4-(4-hydroxynaphthalen-1-yl)-3,3-dimethylbutyl] 2-sulfanylacetate with MolForge

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Related Compounds

[(4R)-4-(4-hydroxynaphthalen-1-yl)-3,3-dimethyl-4-(naphthalen-1-ylcarbamoyloxy)butyl] 2-sulfanylacetate
CID 23778695
[(4R)-4-hydroxy-4-(4-hydroxynaphthalen-1-yl)butyl] 2-sulfanylacetate
CID 23836229
[(3R,4S)-4-(4-hydroxynaphthalen-1-yl)-3-methyl-4-[(4-methylphenyl)carbamoyloxy]butyl] 2-sulfanylacetate
CID 23749600
[(3R,4R)-4-(4-hydroxynaphthalen-1-yl)-4-[(4-methylphenyl)carbamoyloxy]-3-phenoxybutyl] 2-sulfanylacetate
CID 23836365
[(4R)-4-[(4-cyanophenyl)carbamoyloxy]-4-(4-hydroxynaphthalen-1-yl)butyl] 2-sulfanylacetate
CID 23749628
[(3R,4R)-4-(benzoylcarbamoyloxy)-4-(3-hydroxy-4-methoxyphenyl)-3-methylbutyl] 2-sulfanylacetate
CID 23836320
[(E,1R,2R)-5-(2-aminoanilino)-2-ethoxy-1-(4-hydroxynaphthalen-1-yl)-5-oxopent-3-enyl] N-benzoylcarbamate
CID 23807691
[(4S)-4-(5-bromo-2-hydroxyphenyl)-4-hydroxy-3,3-dimethylbutyl] 2-sulfanylacetate
CID 23920364
[(4R)-4-[(4-cyanophenyl)carbamoyloxy]-4-[3-(2-hydroxyethoxy)phenyl]-3,3-dimethylbutyl] 2-sulfanylacetate
CID 23920961
[(1S)-4-hydroxy-1-(2-hydroxy-5-iodophenyl)-2,2-dimethylbutyl] N-phenylcarbamate
CID 23948476
[(E,1R)-7-(2-aminoanilino)-1-[4-(2-hydroxyethoxy)phenyl]-2,2-dimethyl-7-oxohept-5-enyl] N-benzoylcarbamate
CID 23921097
methyl (2S)-2-amino-2-(4-hydroxynaphthalen-1-yl)acetate;hydrochloride
CID 171208922

Frequently Asked Questions

What is the IUPAC name of [(4R)-4-(benzoylcarbamoyloxy)-4-(4-hydroxynaphthalen-1-yl)-3,3-dimethylbutyl] 2-sulfanylacetate?
The IUPAC name of [(4R)-4-(benzoylcarbamoyloxy)-4-(4-hydroxynaphthalen-1-yl)-3,3-dimethylbutyl] 2-sulfanylacetate (CID 23836376) is [(4R)-4-(benzoylcarbamoyloxy)-4-(4-hydroxynaphthalen-1-yl)-3,3-dimethylbutyl] 2-sulfanylacetate.
What is the SMILES notation for [(4R)-4-(benzoylcarbamoyloxy)-4-(4-hydroxynaphthalen-1-yl)-3,3-dimethylbutyl] 2-sulfanylacetate?
The canonical SMILES for [(4R)-4-(benzoylcarbamoyloxy)-4-(4-hydroxynaphthalen-1-yl)-3,3-dimethylbutyl] 2-sulfanylacetate is CC(C)(CCOC(=O)CS)[C@@H](OC(=O)NC(=O)c1ccccc1)c1ccc(O)c2ccccc12.
What is the InChIKey of [(4R)-4-(benzoylcarbamoyloxy)-4-(4-hydroxynaphthalen-1-yl)-3,3-dimethylbutyl] 2-sulfanylacetate?
The InChIKey is UYPVUWBSXJSQGK-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H27NO6S/c1-26(2,14-15-32-22(29)16-34)23(20-12-13-21(28)19-11-7-6-10-18(19)20)33-25(31)27-24(30)17-8-4-3-5-9-17/h3-13,23,28,34H,14-16H2,1-2H3,(H,27,30,31)/t23-/m0/s1.
What are the key properties of [(4R)-4-(benzoylcarbamoyloxy)-4-(4-hydroxynaphthalen-1-yl)-3,3-dimethylbutyl] 2-sulfanylacetate?
[(4R)-4-(benzoylcarbamoyloxy)-4-(4-hydroxynaphthalen-1-yl)-3,3-dimethylbutyl] 2-sulfanylacetate has a molecular weight of 481.57 g/mol, XLogP of 5.04, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-4-(benzoylcarbamoyloxy)-4-(4-hydroxynaphthalen-1-yl)-3,3-dimethylbutyl] 2-sulfanylacetate is sourced from PubChem (CID 23836376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).