(4S,5R)-5-methoxycarbonyl-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid

C8H12O6 — CID 92860639

IUPAC(4S,5R)-5-methoxycarbonyl-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid
SMILESCOC(=O)[C@@H]1OC(C)(C)O[C@@H]1C(=O)O
InChIInChI=1S/C8H12O6/c1-8(2)13-4(6(9)10)5(14-8)7(11)12-3/h4-5H,1-3H3,(H,9,10)/t4-,5+/m0/s1
InChIKeyQDCLIEXYHDLWGC-CRCLSJGQSA-N
MW204.18 g/mol
LogP-0.24
Rot. Bonds2

About (4S,5R)-5-methoxycarbonyl-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid

(4S,5R)-5-methoxycarbonyl-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid (PubChem CID 92860639) has the molecular formula C8H12O6 and a molecular weight of 204.18 g/mol. Its IUPAC name is (4S,5R)-5-methoxycarbonyl-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid.

Molecular Properties

Compound Name(4S,5R)-5-methoxycarbonyl-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid
PubChem CID92860639
Molecular FormulaC8H12O6
Molecular Weight204.18 g/mol
Exact Mass204.06
IUPAC Name(4S,5R)-5-methoxycarbonyl-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid
SMILESCOC(=O)[C@@H]1OC(C)(C)O[C@@H]1C(=O)O
InChIInChI=1S/C8H12O6/c1-8(2)13-4(6(9)10)5(14-8)7(11)12-3/h4-5H,1-3H3,(H,9,10)/t4-,5+/m0/s1
InChIKeyQDCLIEXYHDLWGC-CRCLSJGQSA-N
XLogP-0.24
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.18
LogP ≤ 5-0.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Diethyl malate
CID 24197
Diethyl tartrate
CID 6993580
Butanedioic acid, 2,3-dihydroxy-, diethyl ester, S-(R*,R*)-
CID 62333
Diethyl [S-(R*,R*)]-tartrate
CID 117410
(S)-2-(2,2-Dimethyl-5-oxo-1,3-dioxolan-4-yl)acetic acid
CID 641720
(2R,3R)-Dimethyl-2,3-O-isopropylidene tartrate
CID 688155
4,5-Dimethyl (4S,5S)-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate
CID 688156
Methyl (4S,5R)-2,2,5-trimethyl-1,3-dioxolane-4-carboxylate
CID 6544468
D-(+)-Malic acid diethyl ester
CID 1715086
Diethyl L-malate
CID 1715085
2,2-Dimethyl-1,3-dioxolane-4-carboxylic acid
CID 10909699
Methyl (4R,5S)-2,2,5-trimethyl-1,3-dioxolane-4-carboxylate
CID 853434

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-5-methoxycarbonyl-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid?
The IUPAC name of (4S,5R)-5-methoxycarbonyl-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid (CID 92860639) is (4S,5R)-5-methoxycarbonyl-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid.
What is the SMILES notation for (4S,5R)-5-methoxycarbonyl-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid?
The canonical SMILES for (4S,5R)-5-methoxycarbonyl-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid is COC(=O)[C@@H]1OC(C)(C)O[C@@H]1C(=O)O.
What is the InChIKey of (4S,5R)-5-methoxycarbonyl-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid?
The InChIKey is QDCLIEXYHDLWGC-CRCLSJGQSA-N. The full InChI is InChI=1S/C8H12O6/c1-8(2)13-4(6(9)10)5(14-8)7(11)12-3/h4-5H,1-3H3,(H,9,10)/t4-,5+/m0/s1.
What are the key properties of (4S,5R)-5-methoxycarbonyl-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid?
(4S,5R)-5-methoxycarbonyl-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid has a molecular weight of 204.18 g/mol, XLogP of -0.24, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-5-methoxycarbonyl-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid is sourced from PubChem (CID 92860639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).