[2,4,5-triethoxy-3-methyl-6-(2,3,5-triethoxy-4-methyl-6-prop-2-enoyloxyphenyl)sulfanylphenyl] prop-2-enoate

C32H42O10S — CID 141113220

IUPAC[2,4,5-triethoxy-3-methyl-6-(2,3,5-triethoxy-4-methyl-6-prop-2-enoyloxyphenyl)sulfanylphenyl] prop-2-enoate
SMILESC=CC(=O)Oc1c(OCC)c(C)c(OCC)c(OCC)c1Sc1c(OCC)c(OCC)c(C)c(OCC)c1OC(=O)C=C
InChIInChI=1S/C32H42O10S/c1-11-21(33)41-29-25(37-15-5)19(9)23(35-13-3)27(39-17-7)31(29)43-32-28(40-18-8)24(36-14-4)20(10)26(38-16-6)30(32)42-22(34)12-2/h11-12H,1-2,13-18H2,3-10H3
InChIKeyJHUOPZXZVJJPOL-UHFFFAOYSA-N
MW618.75 g/mol
LogP7.03
Rot. Bonds18

About [2,4,5-triethoxy-3-methyl-6-(2,3,5-triethoxy-4-methyl-6-prop-2-enoyloxyphenyl)sulfanylphenyl] prop-2-enoate

[2,4,5-triethoxy-3-methyl-6-(2,3,5-triethoxy-4-methyl-6-prop-2-enoyloxyphenyl)sulfanylphenyl] prop-2-enoate (PubChem CID 141113220) has the molecular formula C32H42O10S and a molecular weight of 618.75 g/mol. Its IUPAC name is [2,4,5-triethoxy-3-methyl-6-(2,3,5-triethoxy-4-methyl-6-prop-2-enoyloxyphenyl)sulfanylphenyl] prop-2-enoate.

Molecular Properties

Compound Name[2,4,5-triethoxy-3-methyl-6-(2,3,5-triethoxy-4-methyl-6-prop-2-enoyloxyphenyl)sulfanylphenyl] prop-2-enoate
PubChem CID141113220
Molecular FormulaC32H42O10S
Molecular Weight618.75 g/mol
Exact Mass618.25
IUPAC Name[2,4,5-triethoxy-3-methyl-6-(2,3,5-triethoxy-4-methyl-6-prop-2-enoyloxyphenyl)sulfanylphenyl] prop-2-enoate
SMILESC=CC(=O)Oc1c(OCC)c(C)c(OCC)c(OCC)c1Sc1c(OCC)c(OCC)c(C)c(OCC)c1OC(=O)C=C
InChIInChI=1S/C32H42O10S/c1-11-21(33)41-29-25(37-15-5)19(9)23(35-13-3)27(39-17-7)31(29)43-32-28(40-18-8)24(36-14-4)20(10)26(38-16-6)30(32)42-22(34)12-2/h11-12H,1-2,13-18H2,3-10H3
InChIKeyJHUOPZXZVJJPOL-UHFFFAOYSA-N
XLogP7.03
TPSA107.98 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500618.75
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2,4,5-triethoxy-3-methyl-6-(2,3,5-triethoxy-4-methyl-6-prop-2-enoyloxyphenyl)sulfanylphenyl] prop-2-enoate?
The IUPAC name of [2,4,5-triethoxy-3-methyl-6-(2,3,5-triethoxy-4-methyl-6-prop-2-enoyloxyphenyl)sulfanylphenyl] prop-2-enoate (CID 141113220) is [2,4,5-triethoxy-3-methyl-6-(2,3,5-triethoxy-4-methyl-6-prop-2-enoyloxyphenyl)sulfanylphenyl] prop-2-enoate.
What is the SMILES notation for [2,4,5-triethoxy-3-methyl-6-(2,3,5-triethoxy-4-methyl-6-prop-2-enoyloxyphenyl)sulfanylphenyl] prop-2-enoate?
The canonical SMILES for [2,4,5-triethoxy-3-methyl-6-(2,3,5-triethoxy-4-methyl-6-prop-2-enoyloxyphenyl)sulfanylphenyl] prop-2-enoate is C=CC(=O)Oc1c(OCC)c(C)c(OCC)c(OCC)c1Sc1c(OCC)c(OCC)c(C)c(OCC)c1OC(=O)C=C.
What is the InChIKey of [2,4,5-triethoxy-3-methyl-6-(2,3,5-triethoxy-4-methyl-6-prop-2-enoyloxyphenyl)sulfanylphenyl] prop-2-enoate?
The InChIKey is JHUOPZXZVJJPOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42O10S/c1-11-21(33)41-29-25(37-15-5)19(9)23(35-13-3)27(39-17-7)31(29)43-32-28(40-18-8)24(36-14-4)20(10)26(38-16-6)30(32)42-22(34)12-2/h11-12H,1-2,13-18H2,3-10H3.
What are the key properties of [2,4,5-triethoxy-3-methyl-6-(2,3,5-triethoxy-4-methyl-6-prop-2-enoyloxyphenyl)sulfanylphenyl] prop-2-enoate?
[2,4,5-triethoxy-3-methyl-6-(2,3,5-triethoxy-4-methyl-6-prop-2-enoyloxyphenyl)sulfanylphenyl] prop-2-enoate has a molecular weight of 618.75 g/mol, XLogP of 7.03, 18 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4,5-triethoxy-3-methyl-6-(2,3,5-triethoxy-4-methyl-6-prop-2-enoyloxyphenyl)sulfanylphenyl] prop-2-enoate is sourced from PubChem (CID 141113220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).