ethyl 2-[[2-ethoxy-5-[[4-ethoxy-3,5-bis[(2-ethoxy-2-oxoethyl)sulfanylmethyl]phenyl]methyl]-3-[(2-ethoxy-2-oxoethyl)sulfanylmethyl]phenyl]methylsulfanyl]acetate

C37H52O10S4 — CID 10462974

IUPACethyl 2-[[2-ethoxy-5-[[4-ethoxy-3,5-bis[(2-ethoxy-2-oxoethyl)sulfanylmethyl]phenyl]methyl]-3-[(2-ethoxy-2-oxoethyl)sulfanylmethyl]phenyl]methylsulfanyl]acetate
SMILESCCOC(=O)CSCc1cc(Cc2cc(CSCC(=O)OCC)c(OCC)c(CSCC(=O)OCC)c2)cc(CSCC(=O)OCC)c1OCC
InChIInChI=1S/C37H52O10S4/c1-7-42-32(38)22-48-18-28-14-26(15-29(36(28)46-11-5)19-49-23-33(39)43-8-2)13-27-16-30(20-50-24-34(40)44-9-3)37(47-12-6)31(17-27)21-51-25-35(41)45-10-4/h14-17H,7-13,18-25H2,1-6H3
InChIKeyZHEJUMRWAIWQLC-UHFFFAOYSA-N
MW785.08 g/mol
LogP7.26
Rot. Bonds26

About ethyl 2-[[2-ethoxy-5-[[4-ethoxy-3,5-bis[(2-ethoxy-2-oxoethyl)sulfanylmethyl]phenyl]methyl]-3-[(2-ethoxy-2-oxoethyl)sulfanylmethyl]phenyl]methylsulfanyl]acetate

ethyl 2-[[2-ethoxy-5-[[4-ethoxy-3,5-bis[(2-ethoxy-2-oxoethyl)sulfanylmethyl]phenyl]methyl]-3-[(2-ethoxy-2-oxoethyl)sulfanylmethyl]phenyl]methylsulfanyl]acetate (PubChem CID 10462974) has the molecular formula C37H52O10S4 and a molecular weight of 785.08 g/mol. Its IUPAC name is ethyl 2-[[2-ethoxy-5-[[4-ethoxy-3,5-bis[(2-ethoxy-2-oxoethyl)sulfanylmethyl]phenyl]methyl]-3-[(2-ethoxy-2-oxoethyl)sulfanylmethyl]phenyl]methylsulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[2-ethoxy-5-[[4-ethoxy-3,5-bis[(2-ethoxy-2-oxoethyl)sulfanylmethyl]phenyl]methyl]-3-[(2-ethoxy-2-oxoethyl)sulfanylmethyl]phenyl]methylsulfanyl]acetate
PubChem CID10462974
Molecular FormulaC37H52O10S4
Molecular Weight785.08 g/mol
Exact Mass784.24
IUPAC Nameethyl 2-[[2-ethoxy-5-[[4-ethoxy-3,5-bis[(2-ethoxy-2-oxoethyl)sulfanylmethyl]phenyl]methyl]-3-[(2-ethoxy-2-oxoethyl)sulfanylmethyl]phenyl]methylsulfanyl]acetate
SMILESCCOC(=O)CSCc1cc(Cc2cc(CSCC(=O)OCC)c(OCC)c(CSCC(=O)OCC)c2)cc(CSCC(=O)OCC)c1OCC
InChIInChI=1S/C37H52O10S4/c1-7-42-32(38)22-48-18-28-14-26(15-29(36(28)46-11-5)19-49-23-33(39)43-8-2)13-27-16-30(20-50-24-34(40)44-9-3)37(47-12-6)31(17-27)21-51-25-35(41)45-10-4/h14-17H,7-13,18-25H2,1-6H3
InChIKeyZHEJUMRWAIWQLC-UHFFFAOYSA-N
XLogP7.26
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds26
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500785.08
LogP ≤ 57.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-ethoxy-5-[[4-ethoxy-3,5-bis[(2-ethoxy-2-oxoethyl)sulfanylmethyl]phenyl]methyl]-3-[(2-ethoxy-2-oxoethyl)sulfanylmethyl]phenyl]methylsulfanyl]acetate?
The IUPAC name of ethyl 2-[[2-ethoxy-5-[[4-ethoxy-3,5-bis[(2-ethoxy-2-oxoethyl)sulfanylmethyl]phenyl]methyl]-3-[(2-ethoxy-2-oxoethyl)sulfanylmethyl]phenyl]methylsulfanyl]acetate (CID 10462974) is ethyl 2-[[2-ethoxy-5-[[4-ethoxy-3,5-bis[(2-ethoxy-2-oxoethyl)sulfanylmethyl]phenyl]methyl]-3-[(2-ethoxy-2-oxoethyl)sulfanylmethyl]phenyl]methylsulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[2-ethoxy-5-[[4-ethoxy-3,5-bis[(2-ethoxy-2-oxoethyl)sulfanylmethyl]phenyl]methyl]-3-[(2-ethoxy-2-oxoethyl)sulfanylmethyl]phenyl]methylsulfanyl]acetate?
The canonical SMILES for ethyl 2-[[2-ethoxy-5-[[4-ethoxy-3,5-bis[(2-ethoxy-2-oxoethyl)sulfanylmethyl]phenyl]methyl]-3-[(2-ethoxy-2-oxoethyl)sulfanylmethyl]phenyl]methylsulfanyl]acetate is CCOC(=O)CSCc1cc(Cc2cc(CSCC(=O)OCC)c(OCC)c(CSCC(=O)OCC)c2)cc(CSCC(=O)OCC)c1OCC.
What is the InChIKey of ethyl 2-[[2-ethoxy-5-[[4-ethoxy-3,5-bis[(2-ethoxy-2-oxoethyl)sulfanylmethyl]phenyl]methyl]-3-[(2-ethoxy-2-oxoethyl)sulfanylmethyl]phenyl]methylsulfanyl]acetate?
The InChIKey is ZHEJUMRWAIWQLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H52O10S4/c1-7-42-32(38)22-48-18-28-14-26(15-29(36(28)46-11-5)19-49-23-33(39)43-8-2)13-27-16-30(20-50-24-34(40)44-9-3)37(47-12-6)31(17-27)21-51-25-35(41)45-10-4/h14-17H,7-13,18-25H2,1-6H3.
What are the key properties of ethyl 2-[[2-ethoxy-5-[[4-ethoxy-3,5-bis[(2-ethoxy-2-oxoethyl)sulfanylmethyl]phenyl]methyl]-3-[(2-ethoxy-2-oxoethyl)sulfanylmethyl]phenyl]methylsulfanyl]acetate?
ethyl 2-[[2-ethoxy-5-[[4-ethoxy-3,5-bis[(2-ethoxy-2-oxoethyl)sulfanylmethyl]phenyl]methyl]-3-[(2-ethoxy-2-oxoethyl)sulfanylmethyl]phenyl]methylsulfanyl]acetate has a molecular weight of 785.08 g/mol, XLogP of 7.26, 26 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-ethoxy-5-[[4-ethoxy-3,5-bis[(2-ethoxy-2-oxoethyl)sulfanylmethyl]phenyl]methyl]-3-[(2-ethoxy-2-oxoethyl)sulfanylmethyl]phenyl]methylsulfanyl]acetate is sourced from PubChem (CID 10462974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).