tert-butyl 4-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]-3-oxobutanoate

C20H28O4S2 — CID 135013213

IUPACtert-butyl 4-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]-3-oxobutanoate
SMILESCC(C)(C)OC(=O)CC(=O)CC1(CCc2ccc(O)cc2)SCCCS1
InChIInChI=1S/C20H28O4S2/c1-19(2,3)24-18(23)13-17(22)14-20(25-11-4-12-26-20)10-9-15-5-7-16(21)8-6-15/h5-8,21H,4,9-14H2,1-3H3
InChIKeyMDXWENBMGHNFCD-UHFFFAOYSA-N
MW396.57 g/mol
LogP4.58
Rot. Bonds7

About tert-butyl 4-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]-3-oxobutanoate

tert-butyl 4-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]-3-oxobutanoate (PubChem CID 135013213) has the molecular formula C20H28O4S2 and a molecular weight of 396.57 g/mol. Its IUPAC name is tert-butyl 4-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]-3-oxobutanoate.

Molecular Properties

Compound Nametert-butyl 4-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]-3-oxobutanoate
PubChem CID135013213
Molecular FormulaC20H28O4S2
Molecular Weight396.57 g/mol
Exact Mass396.14
IUPAC Nametert-butyl 4-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]-3-oxobutanoate
SMILESCC(C)(C)OC(=O)CC(=O)CC1(CCc2ccc(O)cc2)SCCCS1
InChIInChI=1S/C20H28O4S2/c1-19(2,3)24-18(23)13-17(22)14-20(25-11-4-12-26-20)10-9-15-5-7-16(21)8-6-15/h5-8,21H,4,9-14H2,1-3H3
InChIKeyMDXWENBMGHNFCD-UHFFFAOYSA-N
XLogP4.58
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.57
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]-3-oxobutanoate?
The IUPAC name of tert-butyl 4-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]-3-oxobutanoate (CID 135013213) is tert-butyl 4-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]-3-oxobutanoate.
What is the SMILES notation for tert-butyl 4-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]-3-oxobutanoate?
The canonical SMILES for tert-butyl 4-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]-3-oxobutanoate is CC(C)(C)OC(=O)CC(=O)CC1(CCc2ccc(O)cc2)SCCCS1.
What is the InChIKey of tert-butyl 4-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]-3-oxobutanoate?
The InChIKey is MDXWENBMGHNFCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O4S2/c1-19(2,3)24-18(23)13-17(22)14-20(25-11-4-12-26-20)10-9-15-5-7-16(21)8-6-15/h5-8,21H,4,9-14H2,1-3H3.
What are the key properties of tert-butyl 4-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]-3-oxobutanoate?
tert-butyl 4-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]-3-oxobutanoate has a molecular weight of 396.57 g/mol, XLogP of 4.58, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]-3-oxobutanoate is sourced from PubChem (CID 135013213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).