methyl (4R,5R)-5-formyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate

C8H12O5 — CID 11194788

IUPACmethyl (4R,5R)-5-formyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate
SMILESCOC(=O)[C@@H]1OC(C)(C)O[C@H]1C=O
InChIInChI=1S/C8H12O5/c1-8(2)12-5(4-9)6(13-8)7(10)11-3/h4-6H,1-3H3/t5-,6+/m0/s1
InChIKeyQUYQBJRAHKBKNS-NTSWFWBYSA-N
MW188.18 g/mol
LogP-0.12
Rot. Bonds2

About methyl (4R,5R)-5-formyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate

methyl (4R,5R)-5-formyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate (PubChem CID 11194788) has the molecular formula C8H12O5 and a molecular weight of 188.18 g/mol. Its IUPAC name is methyl (4R,5R)-5-formyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate.

Molecular Properties

Compound Namemethyl (4R,5R)-5-formyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate
PubChem CID11194788
Molecular FormulaC8H12O5
Molecular Weight188.18 g/mol
Exact Mass188.07
IUPAC Namemethyl (4R,5R)-5-formyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate
SMILESCOC(=O)[C@@H]1OC(C)(C)O[C@H]1C=O
InChIInChI=1S/C8H12O5/c1-8(2)12-5(4-9)6(13-8)7(10)11-3/h4-6H,1-3H3/t5-,6+/m0/s1
InChIKeyQUYQBJRAHKBKNS-NTSWFWBYSA-N
XLogP-0.12
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
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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Frequently Asked Questions

What is the IUPAC name of methyl (4R,5R)-5-formyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
The IUPAC name of methyl (4R,5R)-5-formyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate (CID 11194788) is methyl (4R,5R)-5-formyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate.
What is the SMILES notation for methyl (4R,5R)-5-formyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
The canonical SMILES for methyl (4R,5R)-5-formyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate is COC(=O)[C@@H]1OC(C)(C)O[C@H]1C=O.
What is the InChIKey of methyl (4R,5R)-5-formyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
The InChIKey is QUYQBJRAHKBKNS-NTSWFWBYSA-N. The full InChI is InChI=1S/C8H12O5/c1-8(2)12-5(4-9)6(13-8)7(10)11-3/h4-6H,1-3H3/t5-,6+/m0/s1.
What are the key properties of methyl (4R,5R)-5-formyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
methyl (4R,5R)-5-formyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate has a molecular weight of 188.18 g/mol, XLogP of -0.12, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R,5R)-5-formyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate is sourced from PubChem (CID 11194788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).