2-[(4R,5S)-3-acetyl-4-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-oxazolidin-5-yl]acetic acid

C19H31NO8 — CID 101009332

IUPAC2-[(4R,5S)-3-acetyl-4-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-oxazolidin-5-yl]acetic acid
SMILESCC(=O)N1[C@@H]([C@H]2OC(C)(C)O[C@@H]2[C@H]2COC(C)(C)O2)[C@H](CC(=O)O)OC1(C)C
InChIInChI=1S/C19H31NO8/c1-10(21)20-14(11(8-13(22)23)25-17(20,2)3)16-15(27-19(6,7)28-16)12-9-24-18(4,5)26-12/h11-12,14-16H,8-9H2,1-7H3,(H,22,23)/t11-,12+,14+,15+,16+/m0/s1
InChIKeyYZKNXTPYOATZPZ-OVJXPFRRSA-N
MW401.46 g/mol
LogP1.48
Rot. Bonds4

About 2-[(4R,5S)-3-acetyl-4-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-oxazolidin-5-yl]acetic acid

2-[(4R,5S)-3-acetyl-4-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-oxazolidin-5-yl]acetic acid (PubChem CID 101009332) has the molecular formula C19H31NO8 and a molecular weight of 401.46 g/mol. Its IUPAC name is 2-[(4R,5S)-3-acetyl-4-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-oxazolidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[(4R,5S)-3-acetyl-4-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-oxazolidin-5-yl]acetic acid
PubChem CID101009332
Molecular FormulaC19H31NO8
Molecular Weight401.46 g/mol
Exact Mass401.20
IUPAC Name2-[(4R,5S)-3-acetyl-4-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-oxazolidin-5-yl]acetic acid
SMILESCC(=O)N1[C@@H]([C@H]2OC(C)(C)O[C@@H]2[C@H]2COC(C)(C)O2)[C@H](CC(=O)O)OC1(C)C
InChIInChI=1S/C19H31NO8/c1-10(21)20-14(11(8-13(22)23)25-17(20,2)3)16-15(27-19(6,7)28-16)12-9-24-18(4,5)26-12/h11-12,14-16H,8-9H2,1-7H3,(H,22,23)/t11-,12+,14+,15+,16+/m0/s1
InChIKeyYZKNXTPYOATZPZ-OVJXPFRRSA-N
XLogP1.48
TPSA103.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[(4R,5S)-3-acetyl-4-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-oxazolidin-5-yl]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

methyl 3-[(4R,5S)-3-acetyl-4-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-oxazolidin-5-yl]-2-oxopropanoate
CID 10906354
(2S,4R)-4-[[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-2-tert-butyl-5-oxo-1,3-oxazolidine-3-carboxylic acid
CID 166693619
(4S,5S)-5-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-methyl-2-oxo-1,3-oxazolidine-4-carboxylic acid
CID 10892476
methyl (4S,5S)-5-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-methyl-2-oxo-1,3-oxazolidine-4-carboxylate
CID 10925585
methyl (4R,5R)-5-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-methyl-2-oxo-1,3-oxazolidine-4-carboxylate
CID 11078066
tert-butyl (3aR,6R,6aR)-6-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 11811138
methyl (4S,5S)-5-[(3aR,4R,6R,6aR)-4-methoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-methyl-2-oxo-1,3-oxazolidine-4-carboxylate
CID 101125095
methyl (4R,5R)-5-[(3aR,4R,6R,6aR)-4-methoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-methyl-2-oxo-1,3-oxazolidine-4-carboxylate
CID 101125096

Frequently Asked Questions

What is the IUPAC name of 2-[(4R,5S)-3-acetyl-4-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-oxazolidin-5-yl]acetic acid?
The IUPAC name of 2-[(4R,5S)-3-acetyl-4-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-oxazolidin-5-yl]acetic acid (CID 101009332) is 2-[(4R,5S)-3-acetyl-4-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-oxazolidin-5-yl]acetic acid.
What is the SMILES notation for 2-[(4R,5S)-3-acetyl-4-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-oxazolidin-5-yl]acetic acid?
The canonical SMILES for 2-[(4R,5S)-3-acetyl-4-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-oxazolidin-5-yl]acetic acid is CC(=O)N1[C@@H]([C@H]2OC(C)(C)O[C@@H]2[C@H]2COC(C)(C)O2)[C@H](CC(=O)O)OC1(C)C.
What is the InChIKey of 2-[(4R,5S)-3-acetyl-4-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-oxazolidin-5-yl]acetic acid?
The InChIKey is YZKNXTPYOATZPZ-OVJXPFRRSA-N. The full InChI is InChI=1S/C19H31NO8/c1-10(21)20-14(11(8-13(22)23)25-17(20,2)3)16-15(27-19(6,7)28-16)12-9-24-18(4,5)26-12/h11-12,14-16H,8-9H2,1-7H3,(H,22,23)/t11-,12+,14+,15+,16+/m0/s1.
What are the key properties of 2-[(4R,5S)-3-acetyl-4-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-oxazolidin-5-yl]acetic acid?
2-[(4R,5S)-3-acetyl-4-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-oxazolidin-5-yl]acetic acid has a molecular weight of 401.46 g/mol, XLogP of 1.48, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R,5S)-3-acetyl-4-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-oxazolidin-5-yl]acetic acid is sourced from PubChem (CID 101009332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).