(2R)-2-[(2S,3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5,5-dimethyloxolan-2-yl]-2-hydroxyacetic acid

C13H22O6 — CID 163926469

IUPAC(2R)-2-[(2S,3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5,5-dimethyloxolan-2-yl]-2-hydroxyacetic acid
SMILESCC1(C)C[C@H]([C@H]2COC(C)(C)O2)[C@@H]([C@@H](O)C(=O)O)O1
InChIInChI=1S/C13H22O6/c1-12(2)5-7(8-6-17-13(3,4)18-8)10(19-12)9(14)11(15)16/h7-10,14H,5-6H2,1-4H3,(H,15,16)/t7-,8-,9-,10+/m1/s1
InChIKeyREXJVAJRHLLLBD-KYXWUPHJSA-N
MW274.31 g/mol
LogP0.77
Rot. Bonds3

About (2R)-2-[(2S,3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5,5-dimethyloxolan-2-yl]-2-hydroxyacetic acid

(2R)-2-[(2S,3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5,5-dimethyloxolan-2-yl]-2-hydroxyacetic acid (PubChem CID 163926469) has the molecular formula C13H22O6 and a molecular weight of 274.31 g/mol. Its IUPAC name is (2R)-2-[(2S,3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5,5-dimethyloxolan-2-yl]-2-hydroxyacetic acid.

Molecular Properties

Compound Name(2R)-2-[(2S,3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5,5-dimethyloxolan-2-yl]-2-hydroxyacetic acid
PubChem CID163926469
Molecular FormulaC13H22O6
Molecular Weight274.31 g/mol
Exact Mass274.14
IUPAC Name(2R)-2-[(2S,3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5,5-dimethyloxolan-2-yl]-2-hydroxyacetic acid
SMILESCC1(C)C[C@H]([C@H]2COC(C)(C)O2)[C@@H]([C@@H](O)C(=O)O)O1
InChIInChI=1S/C13H22O6/c1-12(2)5-7(8-6-17-13(3,4)18-8)10(19-12)9(14)11(15)16/h7-10,14H,5-6H2,1-4H3,(H,15,16)/t7-,8-,9-,10+/m1/s1
InChIKeyREXJVAJRHLLLBD-KYXWUPHJSA-N
XLogP0.77
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.31
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2S,3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5,5-dimethyloxolan-2-yl]-2-hydroxyacetic acid?
The IUPAC name of (2R)-2-[(2S,3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5,5-dimethyloxolan-2-yl]-2-hydroxyacetic acid (CID 163926469) is (2R)-2-[(2S,3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5,5-dimethyloxolan-2-yl]-2-hydroxyacetic acid.
What is the SMILES notation for (2R)-2-[(2S,3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5,5-dimethyloxolan-2-yl]-2-hydroxyacetic acid?
The canonical SMILES for (2R)-2-[(2S,3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5,5-dimethyloxolan-2-yl]-2-hydroxyacetic acid is CC1(C)C[C@H]([C@H]2COC(C)(C)O2)[C@@H]([C@@H](O)C(=O)O)O1.
What is the InChIKey of (2R)-2-[(2S,3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5,5-dimethyloxolan-2-yl]-2-hydroxyacetic acid?
The InChIKey is REXJVAJRHLLLBD-KYXWUPHJSA-N. The full InChI is InChI=1S/C13H22O6/c1-12(2)5-7(8-6-17-13(3,4)18-8)10(19-12)9(14)11(15)16/h7-10,14H,5-6H2,1-4H3,(H,15,16)/t7-,8-,9-,10+/m1/s1.
What are the key properties of (2R)-2-[(2S,3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5,5-dimethyloxolan-2-yl]-2-hydroxyacetic acid?
(2R)-2-[(2S,3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5,5-dimethyloxolan-2-yl]-2-hydroxyacetic acid has a molecular weight of 274.31 g/mol, XLogP of 0.77, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2S,3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5,5-dimethyloxolan-2-yl]-2-hydroxyacetic acid is sourced from PubChem (CID 163926469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).