[(2R,4R,5R)-5-formyl-2-methyl-1,3-dioxolan-4-yl]methyl acetate

C8H12O5 — CID 10932186

IUPAC[(2R,4R,5R)-5-formyl-2-methyl-1,3-dioxolan-4-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](C)O[C@H]1C=O
InChIInChI=1S/C8H12O5/c1-5(10)11-4-8-7(3-9)12-6(2)13-8/h3,6-8H,4H2,1-2H3/t6-,7-,8+/m0/s1
InChIKeyBMMUECMNIXRTNV-BIIVOSGPSA-N
MW188.18 g/mol
LogP-0.12
Rot. Bonds3

About [(2R,4R,5R)-5-formyl-2-methyl-1,3-dioxolan-4-yl]methyl acetate

[(2R,4R,5R)-5-formyl-2-methyl-1,3-dioxolan-4-yl]methyl acetate (PubChem CID 10932186) has the molecular formula C8H12O5 and a molecular weight of 188.18 g/mol. Its IUPAC name is [(2R,4R,5R)-5-formyl-2-methyl-1,3-dioxolan-4-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,4R,5R)-5-formyl-2-methyl-1,3-dioxolan-4-yl]methyl acetate
PubChem CID10932186
Molecular FormulaC8H12O5
Molecular Weight188.18 g/mol
Exact Mass188.07
IUPAC Name[(2R,4R,5R)-5-formyl-2-methyl-1,3-dioxolan-4-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](C)O[C@H]1C=O
InChIInChI=1S/C8H12O5/c1-5(10)11-4-8-7(3-9)12-6(2)13-8/h3,6-8H,4H2,1-2H3/t6-,7-,8+/m0/s1
InChIKeyBMMUECMNIXRTNV-BIIVOSGPSA-N
XLogP-0.12
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.18
LogP ≤ 5-0.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

(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
Methyl (4R,5S)-2,2,5-trimethyl-1,3-dioxolane-4-carboxylate
CID 853434
(4R,5R)-Diethyl 2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate
CID 774789
Diethyl 1,3-dioxolane-4,5-dicarboxylate
CID 575846
Diethyl 2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate
CID 615621
4,5-Diethyl 2-oxo-1,3-dioxolane-4,5-dicarboxylate
CID 67805693
2-Oxotetrahydrofuran-3,4-diyl diacetate
CID 66563672
Dimethyl 2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate
CID 318276
Methyl 2,2,5-trimethyl-1,3-dioxolane-4-carboxylate
CID 4523932
diethyl (4R,5R)-2-ethoxy-2-ethyl-1,3-dioxolane-4,5-dicarboxylate
CID 14640162

Frequently Asked Questions

What is the IUPAC name of [(2R,4R,5R)-5-formyl-2-methyl-1,3-dioxolan-4-yl]methyl acetate?
The IUPAC name of [(2R,4R,5R)-5-formyl-2-methyl-1,3-dioxolan-4-yl]methyl acetate (CID 10932186) is [(2R,4R,5R)-5-formyl-2-methyl-1,3-dioxolan-4-yl]methyl acetate.
What is the SMILES notation for [(2R,4R,5R)-5-formyl-2-methyl-1,3-dioxolan-4-yl]methyl acetate?
The canonical SMILES for [(2R,4R,5R)-5-formyl-2-methyl-1,3-dioxolan-4-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](C)O[C@H]1C=O.
What is the InChIKey of [(2R,4R,5R)-5-formyl-2-methyl-1,3-dioxolan-4-yl]methyl acetate?
The InChIKey is BMMUECMNIXRTNV-BIIVOSGPSA-N. The full InChI is InChI=1S/C8H12O5/c1-5(10)11-4-8-7(3-9)12-6(2)13-8/h3,6-8H,4H2,1-2H3/t6-,7-,8+/m0/s1.
What are the key properties of [(2R,4R,5R)-5-formyl-2-methyl-1,3-dioxolan-4-yl]methyl acetate?
[(2R,4R,5R)-5-formyl-2-methyl-1,3-dioxolan-4-yl]methyl acetate has a molecular weight of 188.18 g/mol, XLogP of -0.12, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4R,5R)-5-formyl-2-methyl-1,3-dioxolan-4-yl]methyl acetate is sourced from PubChem (CID 10932186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).