(4R,5R)-5-[1-[tert-butyl(dimethyl)silyl]oxybut-3-ynyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid

C16H28O5Si — CID 11110270

IUPAC(4R,5R)-5-[1-[tert-butyl(dimethyl)silyl]oxybut-3-ynyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid
SMILESC#CCC(O[Si](C)(C)C(C)(C)C)[C@@H]1OC(C)(C)O[C@H]1C(=O)O
InChIInChI=1S/C16H28O5Si/c1-9-10-11(21-22(7,8)15(2,3)4)12-13(14(17)18)20-16(5,6)19-12/h1,11-13H,10H2,2-8H3,(H,17,18)/t11?,12-,13+/m0/s1
InChIKeyYJZMWADPTFBHOQ-LWNNLKQOSA-N
MW328.48 g/mol
LogP3.00
Rot. Bonds5

About (4R,5R)-5-[1-[tert-butyl(dimethyl)silyl]oxybut-3-ynyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid

(4R,5R)-5-[1-[tert-butyl(dimethyl)silyl]oxybut-3-ynyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid (PubChem CID 11110270) has the molecular formula C16H28O5Si and a molecular weight of 328.48 g/mol. Its IUPAC name is (4R,5R)-5-[1-[tert-butyl(dimethyl)silyl]oxybut-3-ynyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid.

Molecular Properties

Compound Name(4R,5R)-5-[1-[tert-butyl(dimethyl)silyl]oxybut-3-ynyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid
PubChem CID11110270
Molecular FormulaC16H28O5Si
Molecular Weight328.48 g/mol
Exact Mass328.17
IUPAC Name(4R,5R)-5-[1-[tert-butyl(dimethyl)silyl]oxybut-3-ynyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid
SMILESC#CCC(O[Si](C)(C)C(C)(C)C)[C@@H]1OC(C)(C)O[C@H]1C(=O)O
InChIInChI=1S/C16H28O5Si/c1-9-10-11(21-22(7,8)15(2,3)4)12-13(14(17)18)20-16(5,6)19-12/h1,11-13H,10H2,2-8H3,(H,17,18)/t11?,12-,13+/m0/s1
InChIKeyYJZMWADPTFBHOQ-LWNNLKQOSA-N
XLogP3.00
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.48
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
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
1-[(4S,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-one
CID 158426082
ethyl (4S,5R)-5-[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxypropyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 11631921
(2S,3R)-3-[(4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-methoxypropanoic acid
CID 71723238

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-5-[1-[tert-butyl(dimethyl)silyl]oxybut-3-ynyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid?
The IUPAC name of (4R,5R)-5-[1-[tert-butyl(dimethyl)silyl]oxybut-3-ynyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid (CID 11110270) is (4R,5R)-5-[1-[tert-butyl(dimethyl)silyl]oxybut-3-ynyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid.
What is the SMILES notation for (4R,5R)-5-[1-[tert-butyl(dimethyl)silyl]oxybut-3-ynyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid?
The canonical SMILES for (4R,5R)-5-[1-[tert-butyl(dimethyl)silyl]oxybut-3-ynyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid is C#CCC(O[Si](C)(C)C(C)(C)C)[C@@H]1OC(C)(C)O[C@H]1C(=O)O.
What is the InChIKey of (4R,5R)-5-[1-[tert-butyl(dimethyl)silyl]oxybut-3-ynyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid?
The InChIKey is YJZMWADPTFBHOQ-LWNNLKQOSA-N. The full InChI is InChI=1S/C16H28O5Si/c1-9-10-11(21-22(7,8)15(2,3)4)12-13(14(17)18)20-16(5,6)19-12/h1,11-13H,10H2,2-8H3,(H,17,18)/t11?,12-,13+/m0/s1.
What are the key properties of (4R,5R)-5-[1-[tert-butyl(dimethyl)silyl]oxybut-3-ynyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid?
(4R,5R)-5-[1-[tert-butyl(dimethyl)silyl]oxybut-3-ynyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid has a molecular weight of 328.48 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-5-[1-[tert-butyl(dimethyl)silyl]oxybut-3-ynyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid is sourced from PubChem (CID 11110270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).