sodium (4S)-4-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-(2-trimethylsilylethoxycarbonyloxy)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-hydroxy-2-oxobutanoate

C17H27NaO10Si — CID 44511277

IUPACsodium (4S)-4-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-(2-trimethylsilylethoxycarbonyloxy)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-hydroxy-2-oxobutanoate
SMILESCC1(C)O[C@H]2O[C@H]([C@@H](O)CC(=O)C(=O)[O-])[C@H](OC(=O)OCC[Si](C)(C)C)[C@H]2O1.[Na+]
InChIInChI=1S/C17H28O10Si.Na/c1-17(2)26-13-12(25-16(22)23-6-7-28(3,4)5)11(24-15(13)27-17)9(18)8-10(19)14(20)21;/h9,11-13,15,18H,6-8H2,1-5H3,(H,20,21);/q;+1/p-1/t9-,11+,12-,13+,15+;/m0./s1
InChIKeyUTHNCZQZPQFHEM-UHMPFHKPSA-M
MW442.47 g/mol
LogP-3.20
Rot. Bonds8

About sodium (4S)-4-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-(2-trimethylsilylethoxycarbonyloxy)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-hydroxy-2-oxobutanoate

sodium (4S)-4-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-(2-trimethylsilylethoxycarbonyloxy)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-hydroxy-2-oxobutanoate (PubChem CID 44511277) has the molecular formula C17H27NaO10Si and a molecular weight of 442.47 g/mol. Its IUPAC name is sodium (4S)-4-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-(2-trimethylsilylethoxycarbonyloxy)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-hydroxy-2-oxobutanoate.

Molecular Properties

Compound Namesodium (4S)-4-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-(2-trimethylsilylethoxycarbonyloxy)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-hydroxy-2-oxobutanoate
PubChem CID44511277
Molecular FormulaC17H27NaO10Si
Molecular Weight442.47 g/mol
Exact Mass442.13
IUPAC Namesodium (4S)-4-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-(2-trimethylsilylethoxycarbonyloxy)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-hydroxy-2-oxobutanoate
SMILESCC1(C)O[C@H]2O[C@H]([C@@H](O)CC(=O)C(=O)[O-])[C@H](OC(=O)OCC[Si](C)(C)C)[C@H]2O1.[Na+]
InChIInChI=1S/C17H28O10Si.Na/c1-17(2)26-13-12(25-16(22)23-6-7-28(3,4)5)11(24-15(13)27-17)9(18)8-10(19)14(20)21;/h9,11-13,15,18H,6-8H2,1-5H3,(H,20,21);/q;+1/p-1/t9-,11+,12-,13+,15+;/m0./s1
InChIKeyUTHNCZQZPQFHEM-UHMPFHKPSA-M
XLogP-3.20
TPSA140.65 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.47
LogP ≤ 5-3.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze sodium (4S)-4-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-(2-trimethylsilylethoxycarbonyloxy)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-hydroxy-2-oxobutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium (4S)-4-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-(2-trimethylsilylethoxycarbonyloxy)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-hydroxy-2-oxobutanoate?
The IUPAC name of sodium (4S)-4-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-(2-trimethylsilylethoxycarbonyloxy)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-hydroxy-2-oxobutanoate (CID 44511277) is sodium (4S)-4-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-(2-trimethylsilylethoxycarbonyloxy)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-hydroxy-2-oxobutanoate.
What is the SMILES notation for sodium (4S)-4-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-(2-trimethylsilylethoxycarbonyloxy)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-hydroxy-2-oxobutanoate?
The canonical SMILES for sodium (4S)-4-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-(2-trimethylsilylethoxycarbonyloxy)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-hydroxy-2-oxobutanoate is CC1(C)O[C@H]2O[C@H]([C@@H](O)CC(=O)C(=O)[O-])[C@H](OC(=O)OCC[Si](C)(C)C)[C@H]2O1.[Na+].
What is the InChIKey of sodium (4S)-4-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-(2-trimethylsilylethoxycarbonyloxy)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-hydroxy-2-oxobutanoate?
The InChIKey is UTHNCZQZPQFHEM-UHMPFHKPSA-M. The full InChI is InChI=1S/C17H28O10Si.Na/c1-17(2)26-13-12(25-16(22)23-6-7-28(3,4)5)11(24-15(13)27-17)9(18)8-10(19)14(20)21;/h9,11-13,15,18H,6-8H2,1-5H3,(H,20,21);/q;+1/p-1/t9-,11+,12-,13+,15+;/m0./s1.
What are the key properties of sodium (4S)-4-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-(2-trimethylsilylethoxycarbonyloxy)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-hydroxy-2-oxobutanoate?
sodium (4S)-4-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-(2-trimethylsilylethoxycarbonyloxy)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-hydroxy-2-oxobutanoate has a molecular weight of 442.47 g/mol, XLogP of -3.20, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (4S)-4-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-(2-trimethylsilylethoxycarbonyloxy)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-hydroxy-2-oxobutanoate is sourced from PubChem (CID 44511277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).