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

C7H11NaO5 — CID 23682088

IUPACsodium (2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyacetate
SMILESCC1(C)OC[C@@H]([C@@H](O)C(=O)[O-])O1.[Na+]
InChIInChI=1S/C7H12O5.Na/c1-7(2)11-3-4(12-7)5(8)6(9)10;/h4-5,8H,3H2,1-2H3,(H,9,10);/q;+1/p-1/t4-,5+;/m0./s1
InChIKeyRRQJWSNQRPCTRX-UYXJWNHNSA-M
MW198.15 g/mol
LogP-4.75
Rot. Bonds2

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

sodium (2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyacetate (PubChem CID 23682088) has the molecular formula C7H11NaO5 and a molecular weight of 198.15 g/mol. Its IUPAC name is sodium (2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyacetate.

Molecular Properties

Compound Namesodium (2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyacetate
PubChem CID23682088
Molecular FormulaC7H11NaO5
Molecular Weight198.15 g/mol
Exact Mass198.05
IUPAC Namesodium (2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyacetate
SMILESCC1(C)OC[C@@H]([C@@H](O)C(=O)[O-])O1.[Na+]
InChIInChI=1S/C7H12O5.Na/c1-7(2)11-3-4(12-7)5(8)6(9)10;/h4-5,8H,3H2,1-2H3,(H,9,10);/q;+1/p-1/t4-,5+;/m0./s1
InChIKeyRRQJWSNQRPCTRX-UYXJWNHNSA-M
XLogP-4.75
TPSA78.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.15
LogP ≤ 5-4.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Erythrono-1,4-lactone
CID 5325915
(S)-2-(2,2-Dimethyl-5-oxo-1,3-dioxolan-4-yl)acetic acid
CID 641720
2,2-Dimethyl-1,3-dioxolane-4-carboxylic acid
CID 10909699
(3R,4S)-Dihydro-3,4-dihydroxy-2(3H)-furanone
CID 2724794
2-((4R)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)acetic acid
CID 10844960
3,4-Dihydroxyoxolan-2-one
CID 536124
(2,2-Dimethyl-1,3-dioxolan-4-yl)acetic acid
CID 14141014
(2R,3R)-2,3-Dihydroxy-4-oxo-4-[(propan-2-yl)oxy]butanoic acid
CID 15151925
4-Ethoxy-2,3-dihydroxy-4-oxobutanoic acid
CID 102448
2,3-O-Isopropylideneerythrose
CID 3082466
D-threonolactone
CID 10351686
Butanedioic acid, 2-hydroxy-, 1-ethyl ester
CID 21580376

Frequently Asked Questions

What is the IUPAC name of sodium (2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyacetate?
The IUPAC name of sodium (2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyacetate (CID 23682088) is sodium (2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyacetate.
What is the SMILES notation for sodium (2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyacetate?
The canonical SMILES for sodium (2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyacetate is CC1(C)OC[C@@H]([C@@H](O)C(=O)[O-])O1.[Na+].
What is the InChIKey of sodium (2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyacetate?
The InChIKey is RRQJWSNQRPCTRX-UYXJWNHNSA-M. The full InChI is InChI=1S/C7H12O5.Na/c1-7(2)11-3-4(12-7)5(8)6(9)10;/h4-5,8H,3H2,1-2H3,(H,9,10);/q;+1/p-1/t4-,5+;/m0./s1.
What are the key properties of sodium (2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyacetate?
sodium (2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyacetate has a molecular weight of 198.15 g/mol, XLogP of -4.75, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyacetate is sourced from PubChem (CID 23682088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).