(5S)-5-tert-butyl-3-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(4R,5S)-5-ethenyl-2-(4-methoxyphenyl)-4-methyl-1,3-dioxolan-4-yl]pentanoyl]-1,3-thiazolidin-2-one

C31H49NO6SSi — CID 123189987

IUPAC(5S)-5-tert-butyl-3-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(4R,5S)-5-ethenyl-2-(4-methoxyphenyl)-4-methyl-1,3-dioxolan-4-yl]pentanoyl]-1,3-thiazolidin-2-one
SMILESC=C[C@@H]1OC(c2ccc(OC)cc2)O[C@]1(C)CC[C@H](CC(=O)N1C[C@H](C(C)(C)C)SC1=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C31H49NO6SSi/c1-12-24-31(8,37-27(36-24)21-13-15-22(35-9)16-14-21)18-17-23(38-40(10,11)30(5,6)7)19-26(33)32-20-25(29(2,3)4)39-28(32)34/h12-16,23-25,27H,1,17-20H2,2-11H3/t23-,24+,25-,27?,31-/m1/s1
InChIKeyLUTHWQHPEBFUQZ-OELNVJBRSA-N
MW591.89 g/mol
LogP7.72
Rot. Bonds10

About (5S)-5-tert-butyl-3-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(4R,5S)-5-ethenyl-2-(4-methoxyphenyl)-4-methyl-1,3-dioxolan-4-yl]pentanoyl]-1,3-thiazolidin-2-one

(5S)-5-tert-butyl-3-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(4R,5S)-5-ethenyl-2-(4-methoxyphenyl)-4-methyl-1,3-dioxolan-4-yl]pentanoyl]-1,3-thiazolidin-2-one (PubChem CID 123189987) has the molecular formula C31H49NO6SSi and a molecular weight of 591.89 g/mol. Its IUPAC name is (5S)-5-tert-butyl-3-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(4R,5S)-5-ethenyl-2-(4-methoxyphenyl)-4-methyl-1,3-dioxolan-4-yl]pentanoyl]-1,3-thiazolidin-2-one.

Molecular Properties

Compound Name(5S)-5-tert-butyl-3-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(4R,5S)-5-ethenyl-2-(4-methoxyphenyl)-4-methyl-1,3-dioxolan-4-yl]pentanoyl]-1,3-thiazolidin-2-one
PubChem CID123189987
Molecular FormulaC31H49NO6SSi
Molecular Weight591.89 g/mol
Exact Mass591.30
IUPAC Name(5S)-5-tert-butyl-3-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(4R,5S)-5-ethenyl-2-(4-methoxyphenyl)-4-methyl-1,3-dioxolan-4-yl]pentanoyl]-1,3-thiazolidin-2-one
SMILESC=C[C@@H]1OC(c2ccc(OC)cc2)O[C@]1(C)CC[C@H](CC(=O)N1C[C@H](C(C)(C)C)SC1=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C31H49NO6SSi/c1-12-24-31(8,37-27(36-24)21-13-15-22(35-9)16-14-21)18-17-23(38-40(10,11)30(5,6)7)19-26(33)32-20-25(29(2,3)4)39-28(32)34/h12-16,23-25,27H,1,17-20H2,2-11H3/t23-,24+,25-,27?,31-/m1/s1
InChIKeyLUTHWQHPEBFUQZ-OELNVJBRSA-N
XLogP7.72
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.89
LogP ≤ 57.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (5S)-5-tert-butyl-3-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(4R,5S)-5-ethenyl-2-(4-methoxyphenyl)-4-methyl-1,3-dioxolan-4-yl]pentanoyl]-1,3-thiazolidin-2-one 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

bis[bis(phosphanyl)phosphanyl]-phosphanylphosphane;bis(phosphanyl)phosphanyl-(diphosphanyl)-phosphanylphosphane;methyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(2S,4R,5S)-5-ethenyl-4-methyl-2-phenyl-1,3-dioxolan-4-yl]pentanoate;methyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(2S,4R,5S)-5-(hydroxymethyl)-4-methyl-2-phenyl-1,3-dioxolan-4-yl]pentanoate
CID 159835752
(3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(2S,4R,5S)-5-[(1E,3S,4S,5E)-4-hydroxy-6-iodo-3,5-dimethylhexa-1,5-dienyl]-4-methyl-2-phenyl-1,3-dioxolan-4-yl]pentanoic acid
CID 171561790
(1S,2E,4R,5R,9R,12R)-9-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-1-iodoprop-1-en-2-yl]-14-(4-methoxyphenyl)-4,12-dimethyl-6,13,15-trioxabicyclo[10.3.0]pentadec-2-en-7-one;[(2R,3R,4E,6S,7R,10R)-7,10-dihydroxy-2-[(E)-1-iodoprop-1-en-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate;2,2-dimethoxypropane;[(1E,3R,4R)-1-iodo-2,4-dimethylhexa-1,5-dien-3-yl] (3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(4R,5S)-5-ethenyl-2-(4-methoxyphenyl)-4-methyl-1,3-dioxolan-4-yl]pentanoate;(4R,7R,8S,9E,11R,12R)-4,7,8-trihydroxy-12-[(E)-1-iodoprop-1-en-2-yl]-7,11-dimethyl-1-oxacyclododec-9-en-2-one
CID 165027731
prop-2-enyl (2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-1-(4-methoxyphenyl)-4-oxoazetidine-2-carboxylate
CID 11732541
(2S)-2-[(2R,4R,6S)-6-[(2R,3R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]butyl]-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]-2-[tert-butyl(dimethyl)silyl]oxyacetaldehyde
CID 139249855
(2R,6R)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-1,7-bis[(4-methoxyphenyl)methoxy]heptan-4-one
CID 11273742
[(4S,5S)-4-[2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-2-(4-methoxyphenyl)-1,3-dioxan-5-yl]oxy-tert-butyl-dimethylsilane
CID 11685963
(4S,7E,10R)-4-[tert-butyl(dimethyl)silyl]oxy-11-[(4-methoxyphenyl)methoxy]-10-methylundeca-1,7-dien-6-one
CID 134843160
(1R,6R)-1-[tert-butyl(dimethyl)silyl]oxy-1-[(2S,4R)-2-(4-methoxyphenyl)-5,5-dimethyl-1,3-dioxan-4-yl]tridec-3-yn-6-ol
CID 102050106
(1S)-4-(benzenesulfonyl)-1-[(2R,4R,6S)-6-[(2R,3R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]butyl]-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]-1-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbutan-2-one
CID 139249860
methyl (Z,3R)-3-[tert-butyl(dimethyl)silyl]oxy-8-[(4-methoxyphenyl)methoxy]-6-methyloct-6-enoate
CID 16732375
(4S)-4-[(1S,2R,3R,5R)-1-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-5-(4-methoxyphenoxy)-3-methyl-2-triethylsilyloxyhept-6-enyl]-4-methyl-1,3-dioxolan-2-one
CID 177388527

Frequently Asked Questions

What is the IUPAC name of (5S)-5-tert-butyl-3-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(4R,5S)-5-ethenyl-2-(4-methoxyphenyl)-4-methyl-1,3-dioxolan-4-yl]pentanoyl]-1,3-thiazolidin-2-one?
The IUPAC name of (5S)-5-tert-butyl-3-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(4R,5S)-5-ethenyl-2-(4-methoxyphenyl)-4-methyl-1,3-dioxolan-4-yl]pentanoyl]-1,3-thiazolidin-2-one (CID 123189987) is (5S)-5-tert-butyl-3-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(4R,5S)-5-ethenyl-2-(4-methoxyphenyl)-4-methyl-1,3-dioxolan-4-yl]pentanoyl]-1,3-thiazolidin-2-one.
What is the SMILES notation for (5S)-5-tert-butyl-3-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(4R,5S)-5-ethenyl-2-(4-methoxyphenyl)-4-methyl-1,3-dioxolan-4-yl]pentanoyl]-1,3-thiazolidin-2-one?
The canonical SMILES for (5S)-5-tert-butyl-3-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(4R,5S)-5-ethenyl-2-(4-methoxyphenyl)-4-methyl-1,3-dioxolan-4-yl]pentanoyl]-1,3-thiazolidin-2-one is C=C[C@@H]1OC(c2ccc(OC)cc2)O[C@]1(C)CC[C@H](CC(=O)N1C[C@H](C(C)(C)C)SC1=O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (5S)-5-tert-butyl-3-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(4R,5S)-5-ethenyl-2-(4-methoxyphenyl)-4-methyl-1,3-dioxolan-4-yl]pentanoyl]-1,3-thiazolidin-2-one?
The InChIKey is LUTHWQHPEBFUQZ-OELNVJBRSA-N. The full InChI is InChI=1S/C31H49NO6SSi/c1-12-24-31(8,37-27(36-24)21-13-15-22(35-9)16-14-21)18-17-23(38-40(10,11)30(5,6)7)19-26(33)32-20-25(29(2,3)4)39-28(32)34/h12-16,23-25,27H,1,17-20H2,2-11H3/t23-,24+,25-,27?,31-/m1/s1.
What are the key properties of (5S)-5-tert-butyl-3-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(4R,5S)-5-ethenyl-2-(4-methoxyphenyl)-4-methyl-1,3-dioxolan-4-yl]pentanoyl]-1,3-thiazolidin-2-one?
(5S)-5-tert-butyl-3-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(4R,5S)-5-ethenyl-2-(4-methoxyphenyl)-4-methyl-1,3-dioxolan-4-yl]pentanoyl]-1,3-thiazolidin-2-one has a molecular weight of 591.89 g/mol, XLogP of 7.72, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-tert-butyl-3-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(4R,5S)-5-ethenyl-2-(4-methoxyphenyl)-4-methyl-1,3-dioxolan-4-yl]pentanoyl]-1,3-thiazolidin-2-one is sourced from PubChem (CID 123189987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).