diethyl 2-[2,4,5-tris[(1,4-diethoxy-1,4-dioxobutan-2-yl)sulfanyl]-3,6-dioxocyclohexa-1,4-dien-1-yl]sulfanylbutanedioate

C38H52O18S4 — CID 70693283

IUPACdiethyl 2-[2,4,5-tris[(1,4-diethoxy-1,4-dioxobutan-2-yl)sulfanyl]-3,6-dioxocyclohexa-1,4-dien-1-yl]sulfanylbutanedioate
SMILESCCOC(=O)CC(SC1=C(SC(CC(=O)OCC)C(=O)OCC)C(=O)C(SC(CC(=O)OCC)C(=O)OCC)=C(SC(CC(=O)OCC)C(=O)OCC)C1=O)C(=O)OCC
InChIInChI=1S/C38H52O18S4/c1-9-49-25(39)17-21(35(45)53-13-5)57-31-29(43)33(59-23(37(47)55-15-7)19-27(41)51-11-3)34(60-24(38(48)56-16-8)20-28(42)52-12-4)30(44)32(31)58-22(36(46)54-14-6)18-26(40)50-10-2/h21-24H,9-20H2,1-8H3
InChIKeyYXPRQNLSWPEHSQ-UHFFFAOYSA-N
MW925.08 g/mol
LogP4.03
Rot. Bonds28

About diethyl 2-[2,4,5-tris[(1,4-diethoxy-1,4-dioxobutan-2-yl)sulfanyl]-3,6-dioxocyclohexa-1,4-dien-1-yl]sulfanylbutanedioate

diethyl 2-[2,4,5-tris[(1,4-diethoxy-1,4-dioxobutan-2-yl)sulfanyl]-3,6-dioxocyclohexa-1,4-dien-1-yl]sulfanylbutanedioate (PubChem CID 70693283) has the molecular formula C38H52O18S4 and a molecular weight of 925.08 g/mol. Its IUPAC name is diethyl 2-[2,4,5-tris[(1,4-diethoxy-1,4-dioxobutan-2-yl)sulfanyl]-3,6-dioxocyclohexa-1,4-dien-1-yl]sulfanylbutanedioate.

Molecular Properties

Compound Namediethyl 2-[2,4,5-tris[(1,4-diethoxy-1,4-dioxobutan-2-yl)sulfanyl]-3,6-dioxocyclohexa-1,4-dien-1-yl]sulfanylbutanedioate
PubChem CID70693283
Molecular FormulaC38H52O18S4
Molecular Weight925.08 g/mol
Exact Mass924.20
IUPAC Namediethyl 2-[2,4,5-tris[(1,4-diethoxy-1,4-dioxobutan-2-yl)sulfanyl]-3,6-dioxocyclohexa-1,4-dien-1-yl]sulfanylbutanedioate
SMILESCCOC(=O)CC(SC1=C(SC(CC(=O)OCC)C(=O)OCC)C(=O)C(SC(CC(=O)OCC)C(=O)OCC)=C(SC(CC(=O)OCC)C(=O)OCC)C1=O)C(=O)OCC
InChIInChI=1S/C38H52O18S4/c1-9-49-25(39)17-21(35(45)53-13-5)57-31-29(43)33(59-23(37(47)55-15-7)19-27(41)51-11-3)34(60-24(38(48)56-16-8)20-28(42)52-12-4)30(44)32(31)58-22(36(46)54-14-6)18-26(40)50-10-2/h21-24H,9-20H2,1-8H3
InChIKeyYXPRQNLSWPEHSQ-UHFFFAOYSA-N
XLogP4.03
TPSA244.54 Ų
H-Bond Donors
H-Bond Acceptors22
Rotatable Bonds28
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500925.08
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-(2-amino-5-methylphenyl)sulfanylbutanedioate
CID 101356281
(1,4-diethoxy-1,4-dioxobutan-2-yl)sulfanyl-hydroxy-dimethoxyphosphanium
CID 4712989
diethyl (2S)-2-chlorobutanedioate
CID 45116938
tetraethyl pentane-1,2,4,5-tetracarboxylate
CID 12576810
diethyl (2S)-2-bromobutanedioate
CID 10422366
ethyl (3R)-3-methyl-4-oxopentanoate
CID 14870757
diethyl 2-acetylsulfanylpentanedioate
CID 15485387
ethyl 4-oxo-2-phenylsulfanyl-4-pyrrolidin-1-ylbutanoate
CID 11370253
ethyl 3,3-dibutoxypropanoate
CID 14297450
6-ethoxy-3,4-bis(ethoxycarbonyl)-6-oxohexanoic acid
CID 18705246
diethyl 2-hydroxybutanedioate;diethyl propanedioate
CID 174923020
diethyl 2-carbamoylbutanedioate
CID 88798137

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[2,4,5-tris[(1,4-diethoxy-1,4-dioxobutan-2-yl)sulfanyl]-3,6-dioxocyclohexa-1,4-dien-1-yl]sulfanylbutanedioate?
The IUPAC name of diethyl 2-[2,4,5-tris[(1,4-diethoxy-1,4-dioxobutan-2-yl)sulfanyl]-3,6-dioxocyclohexa-1,4-dien-1-yl]sulfanylbutanedioate (CID 70693283) is diethyl 2-[2,4,5-tris[(1,4-diethoxy-1,4-dioxobutan-2-yl)sulfanyl]-3,6-dioxocyclohexa-1,4-dien-1-yl]sulfanylbutanedioate.
What is the SMILES notation for diethyl 2-[2,4,5-tris[(1,4-diethoxy-1,4-dioxobutan-2-yl)sulfanyl]-3,6-dioxocyclohexa-1,4-dien-1-yl]sulfanylbutanedioate?
The canonical SMILES for diethyl 2-[2,4,5-tris[(1,4-diethoxy-1,4-dioxobutan-2-yl)sulfanyl]-3,6-dioxocyclohexa-1,4-dien-1-yl]sulfanylbutanedioate is CCOC(=O)CC(SC1=C(SC(CC(=O)OCC)C(=O)OCC)C(=O)C(SC(CC(=O)OCC)C(=O)OCC)=C(SC(CC(=O)OCC)C(=O)OCC)C1=O)C(=O)OCC.
What is the InChIKey of diethyl 2-[2,4,5-tris[(1,4-diethoxy-1,4-dioxobutan-2-yl)sulfanyl]-3,6-dioxocyclohexa-1,4-dien-1-yl]sulfanylbutanedioate?
The InChIKey is YXPRQNLSWPEHSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H52O18S4/c1-9-49-25(39)17-21(35(45)53-13-5)57-31-29(43)33(59-23(37(47)55-15-7)19-27(41)51-11-3)34(60-24(38(48)56-16-8)20-28(42)52-12-4)30(44)32(31)58-22(36(46)54-14-6)18-26(40)50-10-2/h21-24H,9-20H2,1-8H3.
What are the key properties of diethyl 2-[2,4,5-tris[(1,4-diethoxy-1,4-dioxobutan-2-yl)sulfanyl]-3,6-dioxocyclohexa-1,4-dien-1-yl]sulfanylbutanedioate?
diethyl 2-[2,4,5-tris[(1,4-diethoxy-1,4-dioxobutan-2-yl)sulfanyl]-3,6-dioxocyclohexa-1,4-dien-1-yl]sulfanylbutanedioate has a molecular weight of 925.08 g/mol, XLogP of 4.03, 28 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[2,4,5-tris[(1,4-diethoxy-1,4-dioxobutan-2-yl)sulfanyl]-3,6-dioxocyclohexa-1,4-dien-1-yl]sulfanylbutanedioate is sourced from PubChem (CID 70693283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).