ethyl 2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(4-chlorophenyl)-1-phenylmethoxycarbonyloxyethyl]-1,3-dithiane-2-carboxylate

C29H39ClO6S2Si — CID 10031675

IUPACethyl 2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(4-chlorophenyl)-1-phenylmethoxycarbonyloxyethyl]-1,3-dithiane-2-carboxylate
SMILESCCOC(=O)C1(C(OC(=O)OCc2ccccc2)[C@H](O[Si](C)(C)C(C)(C)C)c2ccc(Cl)cc2)SCCCS1
InChIInChI=1S/C29H39ClO6S2Si/c1-7-33-26(31)29(37-18-11-19-38-29)25(35-27(32)34-20-21-12-9-8-10-13-21)24(22-14-16-23(30)17-15-22)36-39(5,6)28(2,3)4/h8-10,12-17,24-25H,7,11,18-20H2,1-6H3/t24-,25?/m1/s1
InChIKeyLEOBVKGCMZQUGJ-IKOFQBKESA-N
MW611.30 g/mol
LogP8.25
Rot. Bonds10

About ethyl 2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(4-chlorophenyl)-1-phenylmethoxycarbonyloxyethyl]-1,3-dithiane-2-carboxylate

ethyl 2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(4-chlorophenyl)-1-phenylmethoxycarbonyloxyethyl]-1,3-dithiane-2-carboxylate (PubChem CID 10031675) has the molecular formula C29H39ClO6S2Si and a molecular weight of 611.30 g/mol. Its IUPAC name is ethyl 2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(4-chlorophenyl)-1-phenylmethoxycarbonyloxyethyl]-1,3-dithiane-2-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(4-chlorophenyl)-1-phenylmethoxycarbonyloxyethyl]-1,3-dithiane-2-carboxylate
PubChem CID10031675
Molecular FormulaC29H39ClO6S2Si
Molecular Weight611.30 g/mol
Exact Mass610.16
IUPAC Nameethyl 2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(4-chlorophenyl)-1-phenylmethoxycarbonyloxyethyl]-1,3-dithiane-2-carboxylate
SMILESCCOC(=O)C1(C(OC(=O)OCc2ccccc2)[C@H](O[Si](C)(C)C(C)(C)C)c2ccc(Cl)cc2)SCCCS1
InChIInChI=1S/C29H39ClO6S2Si/c1-7-33-26(31)29(37-18-11-19-38-29)25(35-27(32)34-20-21-12-9-8-10-13-21)24(22-14-16-23(30)17-15-22)36-39(5,6)28(2,3)4/h8-10,12-17,24-25H,7,11,18-20H2,1-6H3/t24-,25?/m1/s1
InChIKeyLEOBVKGCMZQUGJ-IKOFQBKESA-N
XLogP8.25
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.30
LogP ≤ 58.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(4-chlorophenyl)-1-phenylmethoxycarbonyloxyethyl]-1,3-dithiane-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Benzyl 3-(4-chlorophenyl)-3-(3-triethoxysilylpropylsulfanyl)propanoate
CID 59537003
ethyl (4R)-4-[tert-butyl(dimethyl)silyl]oxy-4-(4-chlorophenyl)-2-oxo-3-phenylmethoxycarbonyloxybutanoate
CID 9984191
ethyl 2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(4-chlorophenyl)-1-hydroxyethyl]-1,3-dithiane-2-carboxylate
CID 10027994
ethyl 2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(4-chlorophenyl)-1-(2,2-dimethylpropanoyloxy)ethyl]-1,3-dithiane-2-carboxylate
CID 10099360
ethyl 2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-(4-chlorophenyl)-1-(2,2-dimethylpropanoyloxy)ethyl]-1,3-dithiane-2-carboxylate
CID 10370588
ethyl 2-[(2R)-1-acetyloxy-2-[tert-butyl(dimethyl)silyl]oxy-2-(4-chlorophenyl)ethyl]-1,3-dithiane-2-carboxylate
CID 10436654

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(4-chlorophenyl)-1-phenylmethoxycarbonyloxyethyl]-1,3-dithiane-2-carboxylate?
The IUPAC name of ethyl 2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(4-chlorophenyl)-1-phenylmethoxycarbonyloxyethyl]-1,3-dithiane-2-carboxylate (CID 10031675) is ethyl 2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(4-chlorophenyl)-1-phenylmethoxycarbonyloxyethyl]-1,3-dithiane-2-carboxylate.
What is the SMILES notation for ethyl 2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(4-chlorophenyl)-1-phenylmethoxycarbonyloxyethyl]-1,3-dithiane-2-carboxylate?
The canonical SMILES for ethyl 2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(4-chlorophenyl)-1-phenylmethoxycarbonyloxyethyl]-1,3-dithiane-2-carboxylate is CCOC(=O)C1(C(OC(=O)OCc2ccccc2)[C@H](O[Si](C)(C)C(C)(C)C)c2ccc(Cl)cc2)SCCCS1.
What is the InChIKey of ethyl 2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(4-chlorophenyl)-1-phenylmethoxycarbonyloxyethyl]-1,3-dithiane-2-carboxylate?
The InChIKey is LEOBVKGCMZQUGJ-IKOFQBKESA-N. The full InChI is InChI=1S/C29H39ClO6S2Si/c1-7-33-26(31)29(37-18-11-19-38-29)25(35-27(32)34-20-21-12-9-8-10-13-21)24(22-14-16-23(30)17-15-22)36-39(5,6)28(2,3)4/h8-10,12-17,24-25H,7,11,18-20H2,1-6H3/t24-,25?/m1/s1.
What are the key properties of ethyl 2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(4-chlorophenyl)-1-phenylmethoxycarbonyloxyethyl]-1,3-dithiane-2-carboxylate?
ethyl 2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(4-chlorophenyl)-1-phenylmethoxycarbonyloxyethyl]-1,3-dithiane-2-carboxylate has a molecular weight of 611.30 g/mol, XLogP of 8.25, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(4-chlorophenyl)-1-phenylmethoxycarbonyloxyethyl]-1,3-dithiane-2-carboxylate is sourced from PubChem (CID 10031675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).