(E)-4-[1-[4-[4-[2-[(E)-3-carboxyprop-2-enoyl]oxy-3-(1,3-dithiane-2-carbonyloxy)propoxy]phenyl]phenoxy]-3-(1,3-dithiane-2-carbonyloxy)propan-2-yl]oxy-4-oxobut-2-enoic acid

C36H38O14S4 — CID 23389944

IUPAC(E)-4-[1-[4-[4-[2-[(E)-3-carboxyprop-2-enoyl]oxy-3-(1,3-dithiane-2-carbonyloxy)propoxy]phenyl]phenoxy]-3-(1,3-dithiane-2-carbonyloxy)propan-2-yl]oxy-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)OC(COC(=O)C1SCCCS1)COc1ccc(-c2ccc(OCC(COC(=O)C3SCCCS3)OC(=O)/C=C/C(=O)O)cc2)cc1
InChIInChI=1S/C36H38O14S4/c37-29(38)11-13-31(41)49-27(21-47-33(43)35-51-15-1-16-52-35)19-45-25-7-3-23(4-8-25)24-5-9-26(10-6-24)46-20-28(50-32(42)14-12-30(39)40)22-48-34(44)36-53-17-2-18-54-36/h3-14,27-28,35-36H,1-2,15-22H2,(H,37,38)(H,39,40)/b13-11+,14-12+
InChIKeyLKGFPECNBDEHCZ-PHEQNACWSA-N
MW822.95 g/mol
LogP4.70
Rot. Bonds19

About (E)-4-[1-[4-[4-[2-[(E)-3-carboxyprop-2-enoyl]oxy-3-(1,3-dithiane-2-carbonyloxy)propoxy]phenyl]phenoxy]-3-(1,3-dithiane-2-carbonyloxy)propan-2-yl]oxy-4-oxobut-2-enoic acid

(E)-4-[1-[4-[4-[2-[(E)-3-carboxyprop-2-enoyl]oxy-3-(1,3-dithiane-2-carbonyloxy)propoxy]phenyl]phenoxy]-3-(1,3-dithiane-2-carbonyloxy)propan-2-yl]oxy-4-oxobut-2-enoic acid (PubChem CID 23389944) has the molecular formula C36H38O14S4 and a molecular weight of 822.95 g/mol. Its IUPAC name is (E)-4-[1-[4-[4-[2-[(E)-3-carboxyprop-2-enoyl]oxy-3-(1,3-dithiane-2-carbonyloxy)propoxy]phenyl]phenoxy]-3-(1,3-dithiane-2-carbonyloxy)propan-2-yl]oxy-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[1-[4-[4-[2-[(E)-3-carboxyprop-2-enoyl]oxy-3-(1,3-dithiane-2-carbonyloxy)propoxy]phenyl]phenoxy]-3-(1,3-dithiane-2-carbonyloxy)propan-2-yl]oxy-4-oxobut-2-enoic acid
PubChem CID23389944
Molecular FormulaC36H38O14S4
Molecular Weight822.95 g/mol
Exact Mass822.11
IUPAC Name(E)-4-[1-[4-[4-[2-[(E)-3-carboxyprop-2-enoyl]oxy-3-(1,3-dithiane-2-carbonyloxy)propoxy]phenyl]phenoxy]-3-(1,3-dithiane-2-carbonyloxy)propan-2-yl]oxy-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)OC(COC(=O)C1SCCCS1)COc1ccc(-c2ccc(OCC(COC(=O)C3SCCCS3)OC(=O)/C=C/C(=O)O)cc2)cc1
InChIInChI=1S/C36H38O14S4/c37-29(38)11-13-31(41)49-27(21-47-33(43)35-51-15-1-16-52-35)19-45-25-7-3-23(4-8-25)24-5-9-26(10-6-24)46-20-28(50-32(42)14-12-30(39)40)22-48-34(44)36-53-17-2-18-54-36/h3-14,27-28,35-36H,1-2,15-22H2,(H,37,38)(H,39,40)/b13-11+,14-12+
InChIKeyLKGFPECNBDEHCZ-PHEQNACWSA-N
XLogP4.70
TPSA198.26 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds19
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500822.95
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-4-[1-[4-[4-[2-[(E)-3-carboxyprop-2-enoyl]oxy-3-(1,3-dithiane-2-carbonyloxy)propoxy]phenyl]phenoxy]-3-(1,3-dithiane-2-carbonyloxy)propan-2-yl]oxy-4-oxobut-2-enoic acid with MolForge

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Related Compounds

4-[1-[4-[4-[2-(3-carboxyprop-2-enoyloxy)-3-(1,3-dithiolane-2-carbonyloxy)propoxy]phenoxy]phenoxy]-3-(1,3-dithiolane-2-carbonyloxy)propan-2-yl]oxy-4-oxobut-2-enoic acid
CID 74046790
(Z)-4-[1-[4-[[4-[2-[(Z)-3-carboxyprop-2-enoyl]oxy-3-(1,3-dithiolan-2-ylmethylsulfanyl)propoxy]phenyl]methyl]phenoxy]-3-(1,3-dithiolan-2-ylmethylsulfanyl)propan-2-yl]oxy-4-oxobut-2-enoic acid
CID 59914322
[3-[4-[2-[4-[3-(1,3-dithiane-2-carbonyloxy)-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] 1,3-dithiane-2-carboxylate
CID 23389871
(E)-4-[1-[4-[4-[2-[(E)-3-carboxyprop-2-enoyl]oxy-3-(2-methylsulfanylethoxy)propoxy]phenoxy]phenoxy]-3-(2-methylsulfanylethoxy)propan-2-yl]oxy-4-oxobut-2-enoic acid
CID 23389955
(Z)-4-[1-[4-[4-[2-[(Z)-3-carboxyprop-2-enoyl]oxy-3-phenylsulfanylpropoxy]phenyl]sulfanylphenoxy]-3-phenylsulfanylpropan-2-yl]oxy-4-oxobut-2-enoic acid
CID 59914348
(E)-4-[1-[4-[4-[2-[(E)-3-carboxyprop-2-enoyl]oxy-3-phenylsulfanylpropoxy]phenyl]sulfanylphenoxy]-3-phenylsulfanylpropan-2-yl]oxy-4-oxobut-2-enoic acid
CID 23389959
(Z)-4-[1-[4-[[4-[2-[(Z)-3-carboxyprop-2-enoyl]oxy-3-(2-methylsulfanylethoxy)propoxy]phenyl]methyl]phenoxy]-3-(2-methylsulfanylethoxy)propan-2-yl]oxy-4-oxobut-2-enoic acid
CID 59914316
4-[2-[(E)-3-carboxyprop-2-enoyl]oxypropoxy]benzoic acid
CID 101004766
benzyl 1,3-dithiane-2-carboxylate
CID 21464099
(Z)-4-[1-[4-[2-[4-[2-[(Z)-3-carboxyprop-2-enoyl]oxy-3-phenylsulfanylpropoxy]phenyl]propan-2-yl]phenoxy]-3-phenylsulfanylpropan-2-yl]oxy-4-oxobut-2-enoic acid
CID 59914319
(E)-4-[1-[4-[2-[4-[2-[4-[2-[(E)-3-carboxyprop-2-enoyl]oxy-3-phenylsulfanylpropoxy]phenyl]propan-2-yl]phenyl]propan-2-yl]phenoxy]-3-phenylsulfanylpropan-2-yl]oxy-4-oxobut-2-enoic acid
CID 23389930
4-[2,3-di(prop-2-enoyloxy)propoxy]benzoic acid
CID 122419882

Frequently Asked Questions

What is the IUPAC name of (E)-4-[1-[4-[4-[2-[(E)-3-carboxyprop-2-enoyl]oxy-3-(1,3-dithiane-2-carbonyloxy)propoxy]phenyl]phenoxy]-3-(1,3-dithiane-2-carbonyloxy)propan-2-yl]oxy-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[1-[4-[4-[2-[(E)-3-carboxyprop-2-enoyl]oxy-3-(1,3-dithiane-2-carbonyloxy)propoxy]phenyl]phenoxy]-3-(1,3-dithiane-2-carbonyloxy)propan-2-yl]oxy-4-oxobut-2-enoic acid (CID 23389944) is (E)-4-[1-[4-[4-[2-[(E)-3-carboxyprop-2-enoyl]oxy-3-(1,3-dithiane-2-carbonyloxy)propoxy]phenyl]phenoxy]-3-(1,3-dithiane-2-carbonyloxy)propan-2-yl]oxy-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[1-[4-[4-[2-[(E)-3-carboxyprop-2-enoyl]oxy-3-(1,3-dithiane-2-carbonyloxy)propoxy]phenyl]phenoxy]-3-(1,3-dithiane-2-carbonyloxy)propan-2-yl]oxy-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[1-[4-[4-[2-[(E)-3-carboxyprop-2-enoyl]oxy-3-(1,3-dithiane-2-carbonyloxy)propoxy]phenyl]phenoxy]-3-(1,3-dithiane-2-carbonyloxy)propan-2-yl]oxy-4-oxobut-2-enoic acid is O=C(O)/C=C/C(=O)OC(COC(=O)C1SCCCS1)COc1ccc(-c2ccc(OCC(COC(=O)C3SCCCS3)OC(=O)/C=C/C(=O)O)cc2)cc1.
What is the InChIKey of (E)-4-[1-[4-[4-[2-[(E)-3-carboxyprop-2-enoyl]oxy-3-(1,3-dithiane-2-carbonyloxy)propoxy]phenyl]phenoxy]-3-(1,3-dithiane-2-carbonyloxy)propan-2-yl]oxy-4-oxobut-2-enoic acid?
The InChIKey is LKGFPECNBDEHCZ-PHEQNACWSA-N. The full InChI is InChI=1S/C36H38O14S4/c37-29(38)11-13-31(41)49-27(21-47-33(43)35-51-15-1-16-52-35)19-45-25-7-3-23(4-8-25)24-5-9-26(10-6-24)46-20-28(50-32(42)14-12-30(39)40)22-48-34(44)36-53-17-2-18-54-36/h3-14,27-28,35-36H,1-2,15-22H2,(H,37,38)(H,39,40)/b13-11+,14-12+.
What are the key properties of (E)-4-[1-[4-[4-[2-[(E)-3-carboxyprop-2-enoyl]oxy-3-(1,3-dithiane-2-carbonyloxy)propoxy]phenyl]phenoxy]-3-(1,3-dithiane-2-carbonyloxy)propan-2-yl]oxy-4-oxobut-2-enoic acid?
(E)-4-[1-[4-[4-[2-[(E)-3-carboxyprop-2-enoyl]oxy-3-(1,3-dithiane-2-carbonyloxy)propoxy]phenyl]phenoxy]-3-(1,3-dithiane-2-carbonyloxy)propan-2-yl]oxy-4-oxobut-2-enoic acid has a molecular weight of 822.95 g/mol, XLogP of 4.70, 19 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[1-[4-[4-[2-[(E)-3-carboxyprop-2-enoyl]oxy-3-(1,3-dithiane-2-carbonyloxy)propoxy]phenyl]phenoxy]-3-(1,3-dithiane-2-carbonyloxy)propan-2-yl]oxy-4-oxobut-2-enoic acid is sourced from PubChem (CID 23389944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).