[(4R)-4-(4-hydroxynaphthalen-1-yl)-3,3-dimethyl-4-(naphthalen-1-ylcarbamoyloxy)butyl] 2-sulfanylacetate

C29H29NO5S — CID 23778695

IUPAC[(4R)-4-(4-hydroxynaphthalen-1-yl)-3,3-dimethyl-4-(naphthalen-1-ylcarbamoyloxy)butyl] 2-sulfanylacetate
SMILESCC(C)(CCOC(=O)CS)[C@@H](OC(=O)Nc1cccc2ccccc12)c1ccc(O)c2ccccc12
InChIInChI=1S/C29H29NO5S/c1-29(2,16-17-34-26(32)18-36)27(23-14-15-25(31)22-12-6-5-11-21(22)23)35-28(33)30-24-13-7-9-19-8-3-4-10-20(19)24/h3-15,27,31,36H,16-18H2,1-2H3,(H,30,33)/t27-/m0/s1
InChIKeyYYCOGHNKVFUYDU-MHZLTWQESA-N
MW503.62 g/mol
LogP6.88
Rot. Bonds8

About [(4R)-4-(4-hydroxynaphthalen-1-yl)-3,3-dimethyl-4-(naphthalen-1-ylcarbamoyloxy)butyl] 2-sulfanylacetate

[(4R)-4-(4-hydroxynaphthalen-1-yl)-3,3-dimethyl-4-(naphthalen-1-ylcarbamoyloxy)butyl] 2-sulfanylacetate (PubChem CID 23778695) has the molecular formula C29H29NO5S and a molecular weight of 503.62 g/mol. Its IUPAC name is [(4R)-4-(4-hydroxynaphthalen-1-yl)-3,3-dimethyl-4-(naphthalen-1-ylcarbamoyloxy)butyl] 2-sulfanylacetate.

Molecular Properties

Compound Name[(4R)-4-(4-hydroxynaphthalen-1-yl)-3,3-dimethyl-4-(naphthalen-1-ylcarbamoyloxy)butyl] 2-sulfanylacetate
PubChem CID23778695
Molecular FormulaC29H29NO5S
Molecular Weight503.62 g/mol
Exact Mass503.18
IUPAC Name[(4R)-4-(4-hydroxynaphthalen-1-yl)-3,3-dimethyl-4-(naphthalen-1-ylcarbamoyloxy)butyl] 2-sulfanylacetate
SMILESCC(C)(CCOC(=O)CS)[C@@H](OC(=O)Nc1cccc2ccccc12)c1ccc(O)c2ccccc12
InChIInChI=1S/C29H29NO5S/c1-29(2,16-17-34-26(32)18-36)27(23-14-15-25(31)22-12-6-5-11-21(22)23)35-28(33)30-24-13-7-9-19-8-3-4-10-20(19)24/h3-15,27,31,36H,16-18H2,1-2H3,(H,30,33)/t27-/m0/s1
InChIKeyYYCOGHNKVFUYDU-MHZLTWQESA-N
XLogP6.88
TPSA84.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.62
LogP ≤ 56.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(4R)-4-(benzoylcarbamoyloxy)-4-(4-hydroxynaphthalen-1-yl)-3,3-dimethylbutyl] 2-sulfanylacetate
CID 23836376
[(3S,4R)-4-(4-hydroxyphenyl)-3-methyl-4-(naphthalen-1-ylcarbamoyloxy)butyl] 2-sulfanylacetate
CID 23749937
[(E,1R)-7-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-2,2-dimethyl-7-oxohept-5-enyl] N-naphthalen-1-ylcarbamate
CID 23920693
[(E,1R)-7-(2-aminoanilino)-1-(2-hydroxy-5-iodophenyl)-2,2-dimethyl-7-oxohept-5-enyl] N-naphthalen-1-ylcarbamate
CID 23976618
[(3R,4S)-4-(4-hydroxynaphthalen-1-yl)-3-methyl-4-[(4-methylphenyl)carbamoyloxy]butyl] 2-sulfanylacetate
CID 23749600
[(4R)-4-hydroxy-4-(4-hydroxynaphthalen-1-yl)butyl] 2-sulfanylacetate
CID 23836229
[(4S)-4-[3-(2-hydroxyethoxy)phenyl]-3,3-dimethyl-4-[(4-methylphenyl)carbamoyloxy]butyl] 2-sulfanylacetate
CID 23808124
[(E,1S)-7-(2-aminoanilino)-1-[2-(2-hydroxyethoxy)phenyl]-2,2-dimethyl-7-oxohept-5-enyl] N-naphthalen-1-ylcarbamate
CID 23836710
[(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
[(4R)-4-[(4-cyanophenyl)carbamoyloxy]-4-[3-(2-hydroxyethoxy)phenyl]-3,3-dimethylbutyl] 2-sulfanylacetate
CID 23920961
[(E,1S,2S)-2-ethoxy-7-(hydroxyamino)-1-(4-hydroxynaphthalen-1-yl)-7-oxohept-5-enyl] N-naphthalen-1-ylcarbamate
CID 23976451

Frequently Asked Questions

What is the IUPAC name of [(4R)-4-(4-hydroxynaphthalen-1-yl)-3,3-dimethyl-4-(naphthalen-1-ylcarbamoyloxy)butyl] 2-sulfanylacetate?
The IUPAC name of [(4R)-4-(4-hydroxynaphthalen-1-yl)-3,3-dimethyl-4-(naphthalen-1-ylcarbamoyloxy)butyl] 2-sulfanylacetate (CID 23778695) is [(4R)-4-(4-hydroxynaphthalen-1-yl)-3,3-dimethyl-4-(naphthalen-1-ylcarbamoyloxy)butyl] 2-sulfanylacetate.
What is the SMILES notation for [(4R)-4-(4-hydroxynaphthalen-1-yl)-3,3-dimethyl-4-(naphthalen-1-ylcarbamoyloxy)butyl] 2-sulfanylacetate?
The canonical SMILES for [(4R)-4-(4-hydroxynaphthalen-1-yl)-3,3-dimethyl-4-(naphthalen-1-ylcarbamoyloxy)butyl] 2-sulfanylacetate is CC(C)(CCOC(=O)CS)[C@@H](OC(=O)Nc1cccc2ccccc12)c1ccc(O)c2ccccc12.
What is the InChIKey of [(4R)-4-(4-hydroxynaphthalen-1-yl)-3,3-dimethyl-4-(naphthalen-1-ylcarbamoyloxy)butyl] 2-sulfanylacetate?
The InChIKey is YYCOGHNKVFUYDU-MHZLTWQESA-N. The full InChI is InChI=1S/C29H29NO5S/c1-29(2,16-17-34-26(32)18-36)27(23-14-15-25(31)22-12-6-5-11-21(22)23)35-28(33)30-24-13-7-9-19-8-3-4-10-20(19)24/h3-15,27,31,36H,16-18H2,1-2H3,(H,30,33)/t27-/m0/s1.
What are the key properties of [(4R)-4-(4-hydroxynaphthalen-1-yl)-3,3-dimethyl-4-(naphthalen-1-ylcarbamoyloxy)butyl] 2-sulfanylacetate?
[(4R)-4-(4-hydroxynaphthalen-1-yl)-3,3-dimethyl-4-(naphthalen-1-ylcarbamoyloxy)butyl] 2-sulfanylacetate has a molecular weight of 503.62 g/mol, XLogP of 6.88, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-4-(4-hydroxynaphthalen-1-yl)-3,3-dimethyl-4-(naphthalen-1-ylcarbamoyloxy)butyl] 2-sulfanylacetate is sourced from PubChem (CID 23778695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).