ethyl 4-[2,6-dimethoxy-4-[(2R,4R)-2-(3,4,5-trimethoxyphenyl)-1,3-dithiolan-4-yl]phenoxy]butanoate

C26H34O8S2 — CID 54546793

IUPACethyl 4-[2,6-dimethoxy-4-[(2R,4R)-2-(3,4,5-trimethoxyphenyl)-1,3-dithiolan-4-yl]phenoxy]butanoate
SMILESCCOC(=O)CCCOc1c(OC)cc([C@@H]2CS[C@@H](c3cc(OC)c(OC)c(OC)c3)S2)cc1OC
InChIInChI=1S/C26H34O8S2/c1-7-33-23(27)9-8-10-34-25-20(30-4)11-16(12-21(25)31-5)22-15-35-26(36-22)17-13-18(28-2)24(32-6)19(14-17)29-3/h11-14,22,26H,7-10,15H2,1-6H3/t22-,26+/m0/s1
InChIKeyZHBUIWDMEACKEH-BKMJKUGQSA-N
MW538.68 g/mol
LogP5.67
Rot. Bonds13

About ethyl 4-[2,6-dimethoxy-4-[(2R,4R)-2-(3,4,5-trimethoxyphenyl)-1,3-dithiolan-4-yl]phenoxy]butanoate

ethyl 4-[2,6-dimethoxy-4-[(2R,4R)-2-(3,4,5-trimethoxyphenyl)-1,3-dithiolan-4-yl]phenoxy]butanoate (PubChem CID 54546793) has the molecular formula C26H34O8S2 and a molecular weight of 538.68 g/mol. Its IUPAC name is ethyl 4-[2,6-dimethoxy-4-[(2R,4R)-2-(3,4,5-trimethoxyphenyl)-1,3-dithiolan-4-yl]phenoxy]butanoate.

Molecular Properties

Compound Nameethyl 4-[2,6-dimethoxy-4-[(2R,4R)-2-(3,4,5-trimethoxyphenyl)-1,3-dithiolan-4-yl]phenoxy]butanoate
PubChem CID54546793
Molecular FormulaC26H34O8S2
Molecular Weight538.68 g/mol
Exact Mass538.17
IUPAC Nameethyl 4-[2,6-dimethoxy-4-[(2R,4R)-2-(3,4,5-trimethoxyphenyl)-1,3-dithiolan-4-yl]phenoxy]butanoate
SMILESCCOC(=O)CCCOc1c(OC)cc([C@@H]2CS[C@@H](c3cc(OC)c(OC)c(OC)c3)S2)cc1OC
InChIInChI=1S/C26H34O8S2/c1-7-33-23(27)9-8-10-34-25-20(30-4)11-16(12-21(25)31-5)22-15-35-26(36-22)17-13-18(28-2)24(32-6)19(14-17)29-3/h11-14,22,26H,7-10,15H2,1-6H3/t22-,26+/m0/s1
InChIKeyZHBUIWDMEACKEH-BKMJKUGQSA-N
XLogP5.67
TPSA81.68 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.68
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

2-[2,6-dimethoxy-4-[(2S,4S)-4-(3,4,5-trimethoxyphenyl)-1,3-dithiolan-2-yl]phenoxy]ethanol
CID 22873813
(2S,4S)-2,4-bis(3,4,5-trimethoxyphenyl)-1,3-dithiolane
CID 54048367
2-[2,6-dimethoxy-4-[(2S,4S)-2-(3,4,5-trimethoxyphenyl)-1,3-dithiolan-4-yl]phenoxy]ethyl N-(pyridin-2-ylmethyl)carbamate
CID 86750984
N-[2,3-dimethoxy-5-[4-(3,4,5-trimethoxyphenyl)-1,3-dithiolan-2-yl]phenyl]acetamide
CID 19041760
ethyl 4-(4-acetyl-2,6-dimethoxyphenoxy)butanoate
CID 86752782
ethyl 4-(2,3-dimethoxy-5-nitrophenoxy)butanoate
CID 59442402
ethyl 3-(2,6-dimethoxy-4-methylphenoxy)propanoate
CID 43174180
ethyl 4-[4-oxo-2-(3,4,5-trimethoxyphenyl)-1,3-thiazolidin-3-yl]butanoate
CID 3867156
ethyl 7-oxo-7-(3,4,5-trimethoxyphenyl)heptanoate
CID 24727690
ethyl 4-oxo-4-[(3,4,5-trimethoxyphenyl)methylamino]butanoate
CID 8529703
ethyl 4-(4-butanoyl-2-methoxyphenoxy)butanoate
CID 68799318
ethyl 4-(4,5-dicyano-2-methoxyphenoxy)butanoate
CID 100997472

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2,6-dimethoxy-4-[(2R,4R)-2-(3,4,5-trimethoxyphenyl)-1,3-dithiolan-4-yl]phenoxy]butanoate?
The IUPAC name of ethyl 4-[2,6-dimethoxy-4-[(2R,4R)-2-(3,4,5-trimethoxyphenyl)-1,3-dithiolan-4-yl]phenoxy]butanoate (CID 54546793) is ethyl 4-[2,6-dimethoxy-4-[(2R,4R)-2-(3,4,5-trimethoxyphenyl)-1,3-dithiolan-4-yl]phenoxy]butanoate.
What is the SMILES notation for ethyl 4-[2,6-dimethoxy-4-[(2R,4R)-2-(3,4,5-trimethoxyphenyl)-1,3-dithiolan-4-yl]phenoxy]butanoate?
The canonical SMILES for ethyl 4-[2,6-dimethoxy-4-[(2R,4R)-2-(3,4,5-trimethoxyphenyl)-1,3-dithiolan-4-yl]phenoxy]butanoate is CCOC(=O)CCCOc1c(OC)cc([C@@H]2CS[C@@H](c3cc(OC)c(OC)c(OC)c3)S2)cc1OC.
What is the InChIKey of ethyl 4-[2,6-dimethoxy-4-[(2R,4R)-2-(3,4,5-trimethoxyphenyl)-1,3-dithiolan-4-yl]phenoxy]butanoate?
The InChIKey is ZHBUIWDMEACKEH-BKMJKUGQSA-N. The full InChI is InChI=1S/C26H34O8S2/c1-7-33-23(27)9-8-10-34-25-20(30-4)11-16(12-21(25)31-5)22-15-35-26(36-22)17-13-18(28-2)24(32-6)19(14-17)29-3/h11-14,22,26H,7-10,15H2,1-6H3/t22-,26+/m0/s1.
What are the key properties of ethyl 4-[2,6-dimethoxy-4-[(2R,4R)-2-(3,4,5-trimethoxyphenyl)-1,3-dithiolan-4-yl]phenoxy]butanoate?
ethyl 4-[2,6-dimethoxy-4-[(2R,4R)-2-(3,4,5-trimethoxyphenyl)-1,3-dithiolan-4-yl]phenoxy]butanoate has a molecular weight of 538.68 g/mol, XLogP of 5.67, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2,6-dimethoxy-4-[(2R,4R)-2-(3,4,5-trimethoxyphenyl)-1,3-dithiolan-4-yl]phenoxy]butanoate is sourced from PubChem (CID 54546793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).