5-[(4R)-5-methoxycarbonyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2,5-trimethyl-1,3-dioxolane-4-carboxylic acid

C14H22O8 — CID 90026963

IUPAC5-[(4R)-5-methoxycarbonyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2,5-trimethyl-1,3-dioxolane-4-carboxylic acid
SMILESCOC(=O)C1OC(C)(C)O[C@H]1C1(C)OC(C)(C)OC1C(=O)O
InChIInChI=1S/C14H22O8/c1-12(2)19-7(11(17)18-6)8(20-12)14(5)9(10(15)16)21-13(3,4)22-14/h7-9H,1-6H3,(H,15,16)/t7?,8-,9?,14?/m1/s1
InChIKeyATOKFSIEDIYSHG-CYBYJTEZSA-N
MW318.32 g/mol
LogP0.67
Rot. Bonds3

About 5-[(4R)-5-methoxycarbonyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2,5-trimethyl-1,3-dioxolane-4-carboxylic acid

5-[(4R)-5-methoxycarbonyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2,5-trimethyl-1,3-dioxolane-4-carboxylic acid (PubChem CID 90026963) has the molecular formula C14H22O8 and a molecular weight of 318.32 g/mol. Its IUPAC name is 5-[(4R)-5-methoxycarbonyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2,5-trimethyl-1,3-dioxolane-4-carboxylic acid.

Molecular Properties

Compound Name5-[(4R)-5-methoxycarbonyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2,5-trimethyl-1,3-dioxolane-4-carboxylic acid
PubChem CID90026963
Molecular FormulaC14H22O8
Molecular Weight318.32 g/mol
Exact Mass318.13
IUPAC Name5-[(4R)-5-methoxycarbonyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2,5-trimethyl-1,3-dioxolane-4-carboxylic acid
SMILESCOC(=O)C1OC(C)(C)O[C@H]1C1(C)OC(C)(C)OC1C(=O)O
InChIInChI=1S/C14H22O8/c1-12(2)19-7(11(17)18-6)8(20-12)14(5)9(10(15)16)21-13(3,4)22-14/h7-9H,1-6H3,(H,15,16)/t7?,8-,9?,14?/m1/s1
InChIKeyATOKFSIEDIYSHG-CYBYJTEZSA-N
XLogP0.67
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.32
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-[(4R)-5-methoxycarbonyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2,5-trimethyl-1,3-dioxolane-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5S)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxyoxolane-2,3-dione
CID 54523248
alpha-L-xylo-2-Hexulofuranosonic acid, 2,3:4,6-bis-O-(1-methylethylidene)-, monohydrate
CID 16211407
[(2R)-2-[(5S,8R)-6,9-dioxo-2-propan-2-yloxy-1,7-dioxaspiro[4.4]nonan-8-yl]-2-hydroxyethyl] hexadecanoate
CID 10481524
Secosyrin 1
CID 11184852
2-(Hydroxymethyl)-8,8-dimethyl-3,7,9-trioxaspiro[4.4]nonan-4-one
CID 504287
(2S,3S,4R,5R,6R)-4,5,6-trihydroxy-3-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-4,6-dimethyloxan-2-yl]oxyoxane-2-carboxylic acid
CID 162917686
(3aR,6S,6aR)-6-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 10560744
5,6-O-Isopropylidene-L-gulono-1,4-lactone
CID 10867731
Methyl 3,4:5,6-di-O-isopropylidene-D-gluconate
CID 11098244
(4R,4'S,5S,5'R)-dimethyl 2,2,2',2'-tetramethyl-[4,4'-bi(1,3-dioxolane)]-5,5'-dicarboxylate
CID 68548147
methyl (4S,5S)-5-[(1R,2S)-3-fluorooxy-1,2-dihydroxypropyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 68119793
(4R,5S)-5-[(4R,5R)-2,2-bis(difluoromethyl)-5-(hydroxymethyl)-1,3-dioxolan-4-yl]-4-hydroxy-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid
CID 68148732

Frequently Asked Questions

What is the IUPAC name of 5-[(4R)-5-methoxycarbonyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2,5-trimethyl-1,3-dioxolane-4-carboxylic acid?
The IUPAC name of 5-[(4R)-5-methoxycarbonyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2,5-trimethyl-1,3-dioxolane-4-carboxylic acid (CID 90026963) is 5-[(4R)-5-methoxycarbonyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2,5-trimethyl-1,3-dioxolane-4-carboxylic acid.
What is the SMILES notation for 5-[(4R)-5-methoxycarbonyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2,5-trimethyl-1,3-dioxolane-4-carboxylic acid?
The canonical SMILES for 5-[(4R)-5-methoxycarbonyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2,5-trimethyl-1,3-dioxolane-4-carboxylic acid is COC(=O)C1OC(C)(C)O[C@H]1C1(C)OC(C)(C)OC1C(=O)O.
What is the InChIKey of 5-[(4R)-5-methoxycarbonyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2,5-trimethyl-1,3-dioxolane-4-carboxylic acid?
The InChIKey is ATOKFSIEDIYSHG-CYBYJTEZSA-N. The full InChI is InChI=1S/C14H22O8/c1-12(2)19-7(11(17)18-6)8(20-12)14(5)9(10(15)16)21-13(3,4)22-14/h7-9H,1-6H3,(H,15,16)/t7?,8-,9?,14?/m1/s1.
What are the key properties of 5-[(4R)-5-methoxycarbonyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2,5-trimethyl-1,3-dioxolane-4-carboxylic acid?
5-[(4R)-5-methoxycarbonyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2,5-trimethyl-1,3-dioxolane-4-carboxylic acid has a molecular weight of 318.32 g/mol, XLogP of 0.67, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4R)-5-methoxycarbonyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2,5-trimethyl-1,3-dioxolane-4-carboxylic acid is sourced from PubChem (CID 90026963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).