sodium (4S)-4-[(4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-oxobutanoate

C14H21NaO8 — CID 44511294

IUPACsodium (4S)-4-[(4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-oxobutanoate
SMILESCC1(C)O[C@@H]([C@@H](O)CC(=O)C(=O)[O-])[C@H]([C@H]2COC(C)(C)O2)O1.[Na+]
InChIInChI=1S/C14H22O8.Na/c1-13(2)19-6-9(20-13)11-10(21-14(3,4)22-11)7(15)5-8(16)12(17)18;/h7,9-11,15H,5-6H2,1-4H3,(H,17,18);/q;+1/p-1/t7-,9+,10-,11-;/m0./s1
InChIKeyLBCLDYZIFKNBMD-SUSLWYNFSA-M
MW340.30 g/mol
LogP-4.27
Rot. Bonds5

About sodium (4S)-4-[(4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-oxobutanoate

sodium (4S)-4-[(4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-oxobutanoate (PubChem CID 44511294) has the molecular formula C14H21NaO8 and a molecular weight of 340.30 g/mol. Its IUPAC name is sodium (4S)-4-[(4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-oxobutanoate.

Molecular Properties

Compound Namesodium (4S)-4-[(4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-oxobutanoate
PubChem CID44511294
Molecular FormulaC14H21NaO8
Molecular Weight340.30 g/mol
Exact Mass340.11
IUPAC Namesodium (4S)-4-[(4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-oxobutanoate
SMILESCC1(C)O[C@@H]([C@@H](O)CC(=O)C(=O)[O-])[C@H]([C@H]2COC(C)(C)O2)O1.[Na+]
InChIInChI=1S/C14H22O8.Na/c1-13(2)19-6-9(20-13)11-10(21-14(3,4)22-11)7(15)5-8(16)12(17)18;/h7,9-11,15H,5-6H2,1-4H3,(H,17,18);/q;+1/p-1/t7-,9+,10-,11-;/m0./s1
InChIKeyLBCLDYZIFKNBMD-SUSLWYNFSA-M
XLogP-4.27
TPSA114.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.30
LogP ≤ 5-4.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze sodium (4S)-4-[(4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-oxobutanoate with MolForge

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Related Compounds

1-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-nitroethanol
CID 73334090
sodium (4S)-4-[(4R,5R)-5-[(R)-acetyloxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-oxobutanoate
CID 44511278
(Z,1R)-1-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]hex-3-en-1-ol
CID 11808745
(1R)-1-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-hydroxypent-4-en-2-one
CID 11044782
(1R)-1-[5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol
CID 166449238
(3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(4R,5S)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxypropan-1-one
CID 101003257
[(3R,4S,5R,6R)-4,5-diacetyloxy-6-[(2R)-2-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethoxy]oxan-3-yl] acetate
CID 59022348
(1R,3R)-1-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(1,3-thiazol-2-yl)propane-1,3-diol
CID 10937265
(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-[(S)-[(4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 101112584
(1S)-1-[(4S,5S)-2,2-dimethyl-5-[10,15,20-tris[(4S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-5,10,15,20,21,22,23,24-octahydroporphyrin-5-yl]-1,3-dioxolan-4-yl]ethane-1,2-diol
CID 10463854
propan-2-yl 3-[(4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxopropanoate
CID 101115463
methyl (4S,5S)-5-[(4S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 154706321

Frequently Asked Questions

What is the IUPAC name of sodium (4S)-4-[(4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-oxobutanoate?
The IUPAC name of sodium (4S)-4-[(4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-oxobutanoate (CID 44511294) is sodium (4S)-4-[(4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-oxobutanoate.
What is the SMILES notation for sodium (4S)-4-[(4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-oxobutanoate?
The canonical SMILES for sodium (4S)-4-[(4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-oxobutanoate is CC1(C)O[C@@H]([C@@H](O)CC(=O)C(=O)[O-])[C@H]([C@H]2COC(C)(C)O2)O1.[Na+].
What is the InChIKey of sodium (4S)-4-[(4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-oxobutanoate?
The InChIKey is LBCLDYZIFKNBMD-SUSLWYNFSA-M. The full InChI is InChI=1S/C14H22O8.Na/c1-13(2)19-6-9(20-13)11-10(21-14(3,4)22-11)7(15)5-8(16)12(17)18;/h7,9-11,15H,5-6H2,1-4H3,(H,17,18);/q;+1/p-1/t7-,9+,10-,11-;/m0./s1.
What are the key properties of sodium (4S)-4-[(4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-oxobutanoate?
sodium (4S)-4-[(4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-oxobutanoate has a molecular weight of 340.30 g/mol, XLogP of -4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (4S)-4-[(4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-oxobutanoate is sourced from PubChem (CID 44511294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).