ethyl 2-[1,4-diacetyloxy-3-(3,5-ditert-butyl-4-hydroxyphenyl)naphthalen-2-yl]sulfanylacetate

C32H38O7S — CID 98127585

IUPACethyl 2-[1,4-diacetyloxy-3-(3,5-ditert-butyl-4-hydroxyphenyl)naphthalen-2-yl]sulfanylacetate
SMILESCCOC(=O)CSc1c(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c(OC(C)=O)c2ccccc2c1OC(C)=O
InChIInChI=1S/C32H38O7S/c1-10-37-25(35)17-40-30-26(20-15-23(31(4,5)6)27(36)24(16-20)32(7,8)9)28(38-18(2)33)21-13-11-12-14-22(21)29(30)39-19(3)34/h11-16,36H,10,17H2,1-9H3
InChIKeyJCULEHIARDQLOY-UHFFFAOYSA-N
MW566.72 g/mol
LogP7.31
Rot. Bonds7

About ethyl 2-[1,4-diacetyloxy-3-(3,5-ditert-butyl-4-hydroxyphenyl)naphthalen-2-yl]sulfanylacetate

ethyl 2-[1,4-diacetyloxy-3-(3,5-ditert-butyl-4-hydroxyphenyl)naphthalen-2-yl]sulfanylacetate (PubChem CID 98127585) has the molecular formula C32H38O7S and a molecular weight of 566.72 g/mol. Its IUPAC name is ethyl 2-[1,4-diacetyloxy-3-(3,5-ditert-butyl-4-hydroxyphenyl)naphthalen-2-yl]sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-[1,4-diacetyloxy-3-(3,5-ditert-butyl-4-hydroxyphenyl)naphthalen-2-yl]sulfanylacetate
PubChem CID98127585
Molecular FormulaC32H38O7S
Molecular Weight566.72 g/mol
Exact Mass566.23
IUPAC Nameethyl 2-[1,4-diacetyloxy-3-(3,5-ditert-butyl-4-hydroxyphenyl)naphthalen-2-yl]sulfanylacetate
SMILESCCOC(=O)CSc1c(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c(OC(C)=O)c2ccccc2c1OC(C)=O
InChIInChI=1S/C32H38O7S/c1-10-37-25(35)17-40-30-26(20-15-23(31(4,5)6)27(36)24(16-20)32(7,8)9)28(38-18(2)33)21-13-11-12-14-22(21)29(30)39-19(3)34/h11-16,36H,10,17H2,1-9H3
InChIKeyJCULEHIARDQLOY-UHFFFAOYSA-N
XLogP7.31
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.72
LogP ≤ 57.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylsulfanyl]acetate
CID 13344807
ethyl 2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-2-methylpropyl]sulfanylacetate
CID 139673761
ethyl 4-(3,5-ditert-butyl-4-hydroxyphenyl)benzoate
CID 11068212
ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 159165409
ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)pyrazolo[5,4-b]pyridine-1-carboxylate
CID 135976154
ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;phosphane
CID 175291494
(3,5-ditert-butyl-4-hydroxyphenyl) 2-methylpropanoate;ethyl acetate
CID 158750681
ethyl 3-amino-3-naphthalen-1-ylbutanoate
CID 79849159
ethyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazole-4-carboxylate
CID 137146915
ethyl 2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylethylsulfinyl]acetate
CID 14011801
2-tert-butylbenzene-1,4-diol;ethyl acetate
CID 160880544
ethyl 2-pyridin-2-ylsulfanylacetate
CID 6464675

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1,4-diacetyloxy-3-(3,5-ditert-butyl-4-hydroxyphenyl)naphthalen-2-yl]sulfanylacetate?
The IUPAC name of ethyl 2-[1,4-diacetyloxy-3-(3,5-ditert-butyl-4-hydroxyphenyl)naphthalen-2-yl]sulfanylacetate (CID 98127585) is ethyl 2-[1,4-diacetyloxy-3-(3,5-ditert-butyl-4-hydroxyphenyl)naphthalen-2-yl]sulfanylacetate.
What is the SMILES notation for ethyl 2-[1,4-diacetyloxy-3-(3,5-ditert-butyl-4-hydroxyphenyl)naphthalen-2-yl]sulfanylacetate?
The canonical SMILES for ethyl 2-[1,4-diacetyloxy-3-(3,5-ditert-butyl-4-hydroxyphenyl)naphthalen-2-yl]sulfanylacetate is CCOC(=O)CSc1c(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c(OC(C)=O)c2ccccc2c1OC(C)=O.
What is the InChIKey of ethyl 2-[1,4-diacetyloxy-3-(3,5-ditert-butyl-4-hydroxyphenyl)naphthalen-2-yl]sulfanylacetate?
The InChIKey is JCULEHIARDQLOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38O7S/c1-10-37-25(35)17-40-30-26(20-15-23(31(4,5)6)27(36)24(16-20)32(7,8)9)28(38-18(2)33)21-13-11-12-14-22(21)29(30)39-19(3)34/h11-16,36H,10,17H2,1-9H3.
What are the key properties of ethyl 2-[1,4-diacetyloxy-3-(3,5-ditert-butyl-4-hydroxyphenyl)naphthalen-2-yl]sulfanylacetate?
ethyl 2-[1,4-diacetyloxy-3-(3,5-ditert-butyl-4-hydroxyphenyl)naphthalen-2-yl]sulfanylacetate has a molecular weight of 566.72 g/mol, XLogP of 7.31, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1,4-diacetyloxy-3-(3,5-ditert-butyl-4-hydroxyphenyl)naphthalen-2-yl]sulfanylacetate is sourced from PubChem (CID 98127585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).