1-O-[2-[2-[4-[(4-methylbenzoyl)oxymethylsulfanylmethoxycarbonyl]benzoyl]oxyethylsulfanyl]ethyl] 4-O-(2-methylprop-2-enoyloxymethyl) benzene-1,4-dicarboxylate

C35H34O12S2 — CID 176734652

IUPAC1-O-[2-[2-[4-[(4-methylbenzoyl)oxymethylsulfanylmethoxycarbonyl]benzoyl]oxyethylsulfanyl]ethyl] 4-O-(2-methylprop-2-enoyloxymethyl) benzene-1,4-dicarboxylate
SMILESC=C(C)C(=O)OCOC(=O)c1ccc(C(=O)OCCSCCOC(=O)c2ccc(C(=O)OCSCOC(=O)c3ccc(C)cc3)cc2)cc1
InChIInChI=1S/C35H34O12S2/c1-23(2)30(36)44-20-45-33(39)28-12-8-26(9-13-28)31(37)42-16-18-48-19-17-43-32(38)27-10-14-29(15-11-27)35(41)47-22-49-21-46-34(40)25-6-4-24(3)5-7-25/h4-15H,1,16-22H2,2-3H3
InChIKeyRZZAJPXOJDRHDO-UHFFFAOYSA-N
MW710.78 g/mol
LogP5.64
Rot. Bonds18

About 1-O-[2-[2-[4-[(4-methylbenzoyl)oxymethylsulfanylmethoxycarbonyl]benzoyl]oxyethylsulfanyl]ethyl] 4-O-(2-methylprop-2-enoyloxymethyl) benzene-1,4-dicarboxylate

1-O-[2-[2-[4-[(4-methylbenzoyl)oxymethylsulfanylmethoxycarbonyl]benzoyl]oxyethylsulfanyl]ethyl] 4-O-(2-methylprop-2-enoyloxymethyl) benzene-1,4-dicarboxylate (PubChem CID 176734652) has the molecular formula C35H34O12S2 and a molecular weight of 710.78 g/mol. Its IUPAC name is 1-O-[2-[2-[4-[(4-methylbenzoyl)oxymethylsulfanylmethoxycarbonyl]benzoyl]oxyethylsulfanyl]ethyl] 4-O-(2-methylprop-2-enoyloxymethyl) benzene-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-[2-[2-[4-[(4-methylbenzoyl)oxymethylsulfanylmethoxycarbonyl]benzoyl]oxyethylsulfanyl]ethyl] 4-O-(2-methylprop-2-enoyloxymethyl) benzene-1,4-dicarboxylate
PubChem CID176734652
Molecular FormulaC35H34O12S2
Molecular Weight710.78 g/mol
Exact Mass710.15
IUPAC Name1-O-[2-[2-[4-[(4-methylbenzoyl)oxymethylsulfanylmethoxycarbonyl]benzoyl]oxyethylsulfanyl]ethyl] 4-O-(2-methylprop-2-enoyloxymethyl) benzene-1,4-dicarboxylate
SMILESC=C(C)C(=O)OCOC(=O)c1ccc(C(=O)OCCSCCOC(=O)c2ccc(C(=O)OCSCOC(=O)c3ccc(C)cc3)cc2)cc1
InChIInChI=1S/C35H34O12S2/c1-23(2)30(36)44-20-45-33(39)28-12-8-26(9-13-28)31(37)42-16-18-48-19-17-43-32(38)27-10-14-29(15-11-27)35(41)47-22-49-21-46-34(40)25-6-4-24(3)5-7-25/h4-15H,1,16-22H2,2-3H3
InChIKeyRZZAJPXOJDRHDO-UHFFFAOYSA-N
XLogP5.64
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500710.78
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(2-methylprop-2-enoyloxy)ethyl 4-methylbenzoate
CID 20723903
2-[2-[2-[2-(2-methylprop-2-enoyloxy)ethylsulfanyl]ethylsulfanyl]ethylsulfanyl]ethyl 2-methylprop-2-enoate
CID 10156538
2-(3-methylbuta-1,3-dien-2-yloxy)ethyl 4-[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]benzoate
CID 130395135
2-(2-methylprop-2-enoyloxy)ethyl 4-(4-hydroxyphenyl)benzoate
CID 89122297
2-[2,3-bis(2-methylprop-2-enoyloxy)propoxy]ethyl 4-methylbenzoate
CID 58004905
2-[2-(4-aminobenzoyl)oxyethylsulfanyl]ethyl 4-aminobenzoate
CID 131860391
bis(acetyloxymethyl 2-methylprop-2-enoate);toluene
CID 158484803
2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethyl 4-hydroxybenzoate
CID 118331665
2-(2-methylprop-2-enoyloxy)ethyl 4-(2-phenylphenyl)benzoate
CID 174745989
(4-methoxybenzoyl)oxymethyl 4-methylbenzoate
CID 134487475
2-methylpropanoyloxymethyl 4-methylbenzoate
CID 153349811
[2-[4-[2-(4-methylbenzoyl)oxyacetyl]oxybutoxy]-2-oxoethyl] 4-methylbenzoate
CID 90306797

Frequently Asked Questions

What is the IUPAC name of 1-O-[2-[2-[4-[(4-methylbenzoyl)oxymethylsulfanylmethoxycarbonyl]benzoyl]oxyethylsulfanyl]ethyl] 4-O-(2-methylprop-2-enoyloxymethyl) benzene-1,4-dicarboxylate?
The IUPAC name of 1-O-[2-[2-[4-[(4-methylbenzoyl)oxymethylsulfanylmethoxycarbonyl]benzoyl]oxyethylsulfanyl]ethyl] 4-O-(2-methylprop-2-enoyloxymethyl) benzene-1,4-dicarboxylate (CID 176734652) is 1-O-[2-[2-[4-[(4-methylbenzoyl)oxymethylsulfanylmethoxycarbonyl]benzoyl]oxyethylsulfanyl]ethyl] 4-O-(2-methylprop-2-enoyloxymethyl) benzene-1,4-dicarboxylate.
What is the SMILES notation for 1-O-[2-[2-[4-[(4-methylbenzoyl)oxymethylsulfanylmethoxycarbonyl]benzoyl]oxyethylsulfanyl]ethyl] 4-O-(2-methylprop-2-enoyloxymethyl) benzene-1,4-dicarboxylate?
The canonical SMILES for 1-O-[2-[2-[4-[(4-methylbenzoyl)oxymethylsulfanylmethoxycarbonyl]benzoyl]oxyethylsulfanyl]ethyl] 4-O-(2-methylprop-2-enoyloxymethyl) benzene-1,4-dicarboxylate is C=C(C)C(=O)OCOC(=O)c1ccc(C(=O)OCCSCCOC(=O)c2ccc(C(=O)OCSCOC(=O)c3ccc(C)cc3)cc2)cc1.
What is the InChIKey of 1-O-[2-[2-[4-[(4-methylbenzoyl)oxymethylsulfanylmethoxycarbonyl]benzoyl]oxyethylsulfanyl]ethyl] 4-O-(2-methylprop-2-enoyloxymethyl) benzene-1,4-dicarboxylate?
The InChIKey is RZZAJPXOJDRHDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34O12S2/c1-23(2)30(36)44-20-45-33(39)28-12-8-26(9-13-28)31(37)42-16-18-48-19-17-43-32(38)27-10-14-29(15-11-27)35(41)47-22-49-21-46-34(40)25-6-4-24(3)5-7-25/h4-15H,1,16-22H2,2-3H3.
What are the key properties of 1-O-[2-[2-[4-[(4-methylbenzoyl)oxymethylsulfanylmethoxycarbonyl]benzoyl]oxyethylsulfanyl]ethyl] 4-O-(2-methylprop-2-enoyloxymethyl) benzene-1,4-dicarboxylate?
1-O-[2-[2-[4-[(4-methylbenzoyl)oxymethylsulfanylmethoxycarbonyl]benzoyl]oxyethylsulfanyl]ethyl] 4-O-(2-methylprop-2-enoyloxymethyl) benzene-1,4-dicarboxylate has a molecular weight of 710.78 g/mol, XLogP of 5.64, 18 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[2-[2-[4-[(4-methylbenzoyl)oxymethylsulfanylmethoxycarbonyl]benzoyl]oxyethylsulfanyl]ethyl] 4-O-(2-methylprop-2-enoyloxymethyl) benzene-1,4-dicarboxylate is sourced from PubChem (CID 176734652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).