methyl (3R)-3-[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-2-[(4S,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]ethyl]hex-5-ynoate

C22H40O6Si — CID 11729645

IUPACmethyl (3R)-3-[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-2-[(4S,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]ethyl]hex-5-ynoate
SMILESC#CC[C@H](CC(=O)OC)[C@H](OC)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1OC(C)(C)O[C@@H]1C
InChIInChI=1S/C22H40O6Si/c1-12-13-16(14-17(23)24-8)19(25-9)20(28-29(10,11)21(3,4)5)18-15(2)26-22(6,7)27-18/h1,15-16,18-20H,13-14H2,2-11H3/t15-,16-,18+,19+,20+/m1/s1
InChIKeyVULJUEYSJJFVGE-CJGGRQNCSA-N
MW428.64 g/mol
LogP4.13
Rot. Bonds9

About methyl (3R)-3-[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-2-[(4S,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]ethyl]hex-5-ynoate

methyl (3R)-3-[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-2-[(4S,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]ethyl]hex-5-ynoate (PubChem CID 11729645) has the molecular formula C22H40O6Si and a molecular weight of 428.64 g/mol. Its IUPAC name is methyl (3R)-3-[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-2-[(4S,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]ethyl]hex-5-ynoate.

Molecular Properties

Compound Namemethyl (3R)-3-[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-2-[(4S,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]ethyl]hex-5-ynoate
PubChem CID11729645
Molecular FormulaC22H40O6Si
Molecular Weight428.64 g/mol
Exact Mass428.26
IUPAC Namemethyl (3R)-3-[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-2-[(4S,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]ethyl]hex-5-ynoate
SMILESC#CC[C@H](CC(=O)OC)[C@H](OC)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1OC(C)(C)O[C@@H]1C
InChIInChI=1S/C22H40O6Si/c1-12-13-16(14-17(23)24-8)19(25-9)20(28-29(10,11)21(3,4)5)18-15(2)26-22(6,7)27-18/h1,15-16,18-20H,13-14H2,2-11H3/t15-,16-,18+,19+,20+/m1/s1
InChIKeyVULJUEYSJJFVGE-CJGGRQNCSA-N
XLogP4.13
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.64
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (3R)-3-[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-2-[(4S,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]ethyl]hex-5-ynoate with MolForge

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Related Compounds

3-[2,3-Bis(trimethylsilyloxy)propyl]-5-dec-9-ynyloxolan-2-one
CID 162820182
ethyl 2-[(2R,5S)-5-[(1R,2R,3R)-1-(methoxymethoxy)-3-methyl-2-tri(propan-2-yl)silyloxyhex-5-ynyl]oxolan-2-yl]acetate
CID 102150066
methyl (4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylpentanoate
CID 134971262
(1R,3S,7R,8R,9S,13S,14R,17R)-13-methoxy-8-(methoxymethoxy)-9,13,17-trimethyl-17-triethylsilyloxy-6,18-dioxatricyclo[12.3.1.03,7]octadecan-5-one
CID 135025771
(3S)-3-[(3S)-5-[(3R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]butyl]-3-triethylsilyloxyoxolan-2-yl]butanoic acid
CID 173783751
methyl 2-[(4R)-5-[2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxyoxolan-3-yl]acetate
CID 173847518
methyl 2-[(4R,5R)-5-[2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxyoxolan-3-yl]acetate
CID 173847554
(4S)-5-[2-[(2R,3S)-3-[(2R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]oxiran-2-yl]-1-triethylsilyloxyethyl]-4-methyloxolan-2-one
CID 173962133
methyl (3S,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(2R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyloxolan-2-yl]oxy-6-methyloctanoate
CID 173972263
methyl 2-[(4R)-5-[2,3-bis(triethylsilyloxy)propyl]-4-methoxyoxolan-3-yl]acetate
CID 173992085
(4S,5S)-5-[2-[(2R)-3-[(2S)-2-[tert-butyl(dimethyl)silyl]oxybutyl]oxiran-2-yl]-1-triethylsilyloxyethyl]-4-methyloxolan-2-one
CID 174135176
(3S)-3-[(3S)-5-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]butyl]-3-triethylsilyloxyoxolan-2-yl]butanoic acid
CID 174137124

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-2-[(4S,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]ethyl]hex-5-ynoate?
The IUPAC name of methyl (3R)-3-[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-2-[(4S,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]ethyl]hex-5-ynoate (CID 11729645) is methyl (3R)-3-[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-2-[(4S,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]ethyl]hex-5-ynoate.
What is the SMILES notation for methyl (3R)-3-[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-2-[(4S,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]ethyl]hex-5-ynoate?
The canonical SMILES for methyl (3R)-3-[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-2-[(4S,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]ethyl]hex-5-ynoate is C#CC[C@H](CC(=O)OC)[C@H](OC)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1OC(C)(C)O[C@@H]1C.
What is the InChIKey of methyl (3R)-3-[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-2-[(4S,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]ethyl]hex-5-ynoate?
The InChIKey is VULJUEYSJJFVGE-CJGGRQNCSA-N. The full InChI is InChI=1S/C22H40O6Si/c1-12-13-16(14-17(23)24-8)19(25-9)20(28-29(10,11)21(3,4)5)18-15(2)26-22(6,7)27-18/h1,15-16,18-20H,13-14H2,2-11H3/t15-,16-,18+,19+,20+/m1/s1.
What are the key properties of methyl (3R)-3-[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-2-[(4S,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]ethyl]hex-5-ynoate?
methyl (3R)-3-[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-2-[(4S,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]ethyl]hex-5-ynoate has a molecular weight of 428.64 g/mol, XLogP of 4.13, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-2-[(4S,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]ethyl]hex-5-ynoate is sourced from PubChem (CID 11729645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).