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

C17H25NaO10 — CID 44511278

IUPACsodium (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
SMILESCC(=O)O[C@@H]([C@@H]1OC(C)(C)O[C@@H]1[C@@H](O)CC(=O)C(=O)[O-])[C@H]1COC(C)(C)O1.[Na+]
InChIInChI=1S/C17H26O10.Na/c1-8(18)24-13(11-7-23-16(2,3)25-11)14-12(26-17(4,5)27-14)9(19)6-10(20)15(21)22;/h9,11-14,19H,6-7H2,1-5H3,(H,21,22);/q;+1/p-1/t9-,11+,12+,13+,14+;/m0./s1
InChIKeyKUVNDEWKHVMKAV-IHQBAXAFSA-M
MW412.37 g/mol
LogP-4.34
Rot. Bonds7

About 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

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 (PubChem CID 44511278) has the molecular formula C17H25NaO10 and a molecular weight of 412.37 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namesodium (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
PubChem CID44511278
Molecular FormulaC17H25NaO10
Molecular Weight412.37 g/mol
Exact Mass412.13
IUPAC Namesodium (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
SMILESCC(=O)O[C@@H]([C@@H]1OC(C)(C)O[C@@H]1[C@@H](O)CC(=O)C(=O)[O-])[C@H]1COC(C)(C)O1.[Na+]
InChIInChI=1S/C17H26O10.Na/c1-8(18)24-13(11-7-23-16(2,3)25-11)14-12(26-17(4,5)27-14)9(19)6-10(20)15(21)22;/h9,11-14,19H,6-7H2,1-5H3,(H,21,22);/q;+1/p-1/t9-,11+,12+,13+,14+;/m0./s1
InChIKeyKUVNDEWKHVMKAV-IHQBAXAFSA-M
XLogP-4.34
TPSA140.65 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.37
LogP ≤ 5-4.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
2-[(4S,5R)-5-[(R)-acetyloxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetic acid
CID 24814903
(Z,3R)-3-[(4R,5R)-5-[(R)-acetyloxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-ethoxy-1,3-dihydroxyprop-1-ene-2-diazonium
CID 11811776
[(R)-[(3aR,6R,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl] acetate
CID 100983038
[(R)-[(3aR,6R,6aR)-4-(dichloromethylidene)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl] acetate
CID 10340735
[2-acetyloxy-1,2-bis(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl] acetate
CID 538771
potassium (2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyacetate
CID 165430844
methyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-hydroxypropanoate
CID 12641503
(4R)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-1,1-dimethoxybutan-2-one
CID 13293632
[(5S)-5-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-formyloxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl] acetate
CID 11174573
sodium 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluoro-3-hydroxypropanoate
CID 142696883
[(2R)-2-[(4R,5R)-5-[(1R)-2-acetyloxy-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethyl] acetate
CID 118615098

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)O[C@@H]([C@@H]1OC(C)(C)O[C@@H]1[C@@H](O)CC(=O)C(=O)[O-])[C@H]1COC(C)(C)O1.[Na+].
What is the InChIKey of 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?
The InChIKey is KUVNDEWKHVMKAV-IHQBAXAFSA-M. The full InChI is InChI=1S/C17H26O10.Na/c1-8(18)24-13(11-7-23-16(2,3)25-11)14-12(26-17(4,5)27-14)9(19)6-10(20)15(21)22;/h9,11-14,19H,6-7H2,1-5H3,(H,21,22);/q;+1/p-1/t9-,11+,12+,13+,14+;/m0./s1.
What are the key properties of 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?
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 has a molecular weight of 412.37 g/mol, XLogP of -4.34, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 44511278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).