methyl 2-[2-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)propyl]-5-ethyl-1,3-thiazol-4-yl]acetate

C31H49NO6SSi — CID 169092200

IUPACmethyl 2-[2-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)propyl]-5-ethyl-1,3-thiazol-4-yl]acetate
SMILESCCc1sc(C[C@H](OC2CCCC2)[C@H](O[Si](C)(C)C(C)(C)C)c2cc(OC)c(C)c(OC)c2)nc1CC(=O)OC
InChIInChI=1S/C31H49NO6SSi/c1-11-27-23(18-29(33)36-8)32-28(39-27)19-26(37-22-14-12-13-15-22)30(38-40(9,10)31(3,4)5)21-16-24(34-6)20(2)25(17-21)35-7/h16-17,22,26,30H,11-15,18-19H2,1-10H3/t26-,30+/m0/s1
InChIKeyYOTRMFQWRBWYJH-FREGXXQWSA-N
MW591.89 g/mol
LogP7.38
Rot. Bonds13

About methyl 2-[2-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)propyl]-5-ethyl-1,3-thiazol-4-yl]acetate

methyl 2-[2-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)propyl]-5-ethyl-1,3-thiazol-4-yl]acetate (PubChem CID 169092200) has the molecular formula C31H49NO6SSi and a molecular weight of 591.89 g/mol. Its IUPAC name is methyl 2-[2-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)propyl]-5-ethyl-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)propyl]-5-ethyl-1,3-thiazol-4-yl]acetate
PubChem CID169092200
Molecular FormulaC31H49NO6SSi
Molecular Weight591.89 g/mol
Exact Mass591.30
IUPAC Namemethyl 2-[2-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)propyl]-5-ethyl-1,3-thiazol-4-yl]acetate
SMILESCCc1sc(C[C@H](OC2CCCC2)[C@H](O[Si](C)(C)C(C)(C)C)c2cc(OC)c(C)c(OC)c2)nc1CC(=O)OC
InChIInChI=1S/C31H49NO6SSi/c1-11-27-23(18-29(33)36-8)32-28(39-27)19-26(37-22-14-12-13-15-22)30(38-40(9,10)31(3,4)5)21-16-24(34-6)20(2)25(17-21)35-7/h16-17,22,26,30H,11-15,18-19H2,1-10H3/t26-,30+/m0/s1
InChIKeyYOTRMFQWRBWYJH-FREGXXQWSA-N
XLogP7.38
TPSA76.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.89
LogP ≤ 57.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 2-[2-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)propyl]-5-ethyl-1,3-thiazol-4-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)propyl]-5-ethyl-1,3-thiazol-4-yl]acetate?
The IUPAC name of methyl 2-[2-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)propyl]-5-ethyl-1,3-thiazol-4-yl]acetate (CID 169092200) is methyl 2-[2-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)propyl]-5-ethyl-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for methyl 2-[2-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)propyl]-5-ethyl-1,3-thiazol-4-yl]acetate?
The canonical SMILES for methyl 2-[2-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)propyl]-5-ethyl-1,3-thiazol-4-yl]acetate is CCc1sc(C[C@H](OC2CCCC2)[C@H](O[Si](C)(C)C(C)(C)C)c2cc(OC)c(C)c(OC)c2)nc1CC(=O)OC.
What is the InChIKey of methyl 2-[2-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)propyl]-5-ethyl-1,3-thiazol-4-yl]acetate?
The InChIKey is YOTRMFQWRBWYJH-FREGXXQWSA-N. The full InChI is InChI=1S/C31H49NO6SSi/c1-11-27-23(18-29(33)36-8)32-28(39-27)19-26(37-22-14-12-13-15-22)30(38-40(9,10)31(3,4)5)21-16-24(34-6)20(2)25(17-21)35-7/h16-17,22,26,30H,11-15,18-19H2,1-10H3/t26-,30+/m0/s1.
What are the key properties of methyl 2-[2-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)propyl]-5-ethyl-1,3-thiazol-4-yl]acetate?
methyl 2-[2-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)propyl]-5-ethyl-1,3-thiazol-4-yl]acetate has a molecular weight of 591.89 g/mol, XLogP of 7.38, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)propyl]-5-ethyl-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 169092200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).