methyl (4S,5R)-5-[(1S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxypent-4-ynyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate

C18H32O6Si — CID 139262747

IUPACmethyl (4S,5R)-5-[(1S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxypent-4-ynyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
SMILESC#C[C@H](O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1OC(C)(C)O[C@@H]1C(=O)OC
InChIInChI=1S/C18H32O6Si/c1-10-12(19)11-13(24-25(8,9)17(2,3)4)14-15(16(20)21-7)23-18(5,6)22-14/h1,12-15,19H,11H2,2-9H3/t12-,13-,14-,15-/m0/s1
InChIKeyUIRMGMOOZDJGHS-AJNGGQMLSA-N
MW372.53 g/mol
LogP2.45
Rot. Bonds6

About methyl (4S,5R)-5-[(1S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxypent-4-ynyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate

methyl (4S,5R)-5-[(1S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxypent-4-ynyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate (PubChem CID 139262747) has the molecular formula C18H32O6Si and a molecular weight of 372.53 g/mol. Its IUPAC name is methyl (4S,5R)-5-[(1S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxypent-4-ynyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate.

Molecular Properties

Compound Namemethyl (4S,5R)-5-[(1S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxypent-4-ynyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
PubChem CID139262747
Molecular FormulaC18H32O6Si
Molecular Weight372.53 g/mol
Exact Mass372.20
IUPAC Namemethyl (4S,5R)-5-[(1S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxypent-4-ynyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
SMILESC#C[C@H](O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1OC(C)(C)O[C@@H]1C(=O)OC
InChIInChI=1S/C18H32O6Si/c1-10-12(19)11-13(24-25(8,9)17(2,3)4)14-15(16(20)21-7)23-18(5,6)22-14/h1,12-15,19H,11H2,2-9H3/t12-,13-,14-,15-/m0/s1
InChIKeyUIRMGMOOZDJGHS-AJNGGQMLSA-N
XLogP2.45
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.53
LogP ≤ 52.45
H-Bond Donors ≤ 51
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 (4S,5R)-5-[(1S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxypent-4-ynyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate with MolForge

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Related Compounds

(2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxypentan-1-one
CID 21600674
(4r,5s)-Ethyl 5-[(s)-3-(t-butyldimethylsilyloxy)butyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 129843423
methyl (4S,5R)-5-[(1S,3S)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxypent-4-ynyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 139262751
ethyl (2R,4R,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-hydroxyoxane-2-carboxylate
CID 10549228
(4S,5S)-5-[3-[tert-butyl(dimethyl)silyl]oxyhex-5-ynyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 59721595
methyl (2R,3R,4S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxyoxolane-2-carboxylate
CID 10499788
ethyl (2R,4R,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-hydroxyoxane-2-carboxylate
CID 10621262
methyl (4R,5S)-5-[(1S,2R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-1,2,3-trideuterio-3-hydroxypropyl]-4,5-dideuterio-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 10624693
methyl (4R,5S)-5-[(1S,2R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-1,2,3,3-tetradeuterio-3-hydroxypropyl]-4,5-dideuterio-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 10696241
ethyl (4S)-4-[(4R,5R)-2,2-dimethyl-5-[(1S,2R)-1,2,3-tris[[tert-butyl(dimethyl)silyl]oxy]propyl]-1,3-dioxolan-4-yl]-4-hydroxy-2-oxobutanoate
CID 10996015
(4R,5R)-5-[1-[tert-butyl(dimethyl)silyl]oxybut-3-ynyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid
CID 11110270
methyl (2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(4S,5R)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetate
CID 11417198

Frequently Asked Questions

What is the IUPAC name of methyl (4S,5R)-5-[(1S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxypent-4-ynyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
The IUPAC name of methyl (4S,5R)-5-[(1S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxypent-4-ynyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate (CID 139262747) is methyl (4S,5R)-5-[(1S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxypent-4-ynyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate.
What is the SMILES notation for methyl (4S,5R)-5-[(1S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxypent-4-ynyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
The canonical SMILES for methyl (4S,5R)-5-[(1S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxypent-4-ynyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate is C#C[C@H](O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1OC(C)(C)O[C@@H]1C(=O)OC.
What is the InChIKey of methyl (4S,5R)-5-[(1S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxypent-4-ynyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
The InChIKey is UIRMGMOOZDJGHS-AJNGGQMLSA-N. The full InChI is InChI=1S/C18H32O6Si/c1-10-12(19)11-13(24-25(8,9)17(2,3)4)14-15(16(20)21-7)23-18(5,6)22-14/h1,12-15,19H,11H2,2-9H3/t12-,13-,14-,15-/m0/s1.
What are the key properties of methyl (4S,5R)-5-[(1S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxypent-4-ynyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
methyl (4S,5R)-5-[(1S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxypent-4-ynyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate has a molecular weight of 372.53 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S,5R)-5-[(1S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxypent-4-ynyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate is sourced from PubChem (CID 139262747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).