propan-2-yl 2-[(4R,6S)-6-formyl-2,2-dimethyl-1,3-dioxan-4-yl]acetate

C12H20O5 — CID 86623179

IUPACpropan-2-yl 2-[(4R,6S)-6-formyl-2,2-dimethyl-1,3-dioxan-4-yl]acetate
SMILESCC(C)OC(=O)C[C@H]1C[C@@H](C=O)OC(C)(C)O1
InChIInChI=1S/C12H20O5/c1-8(2)15-11(14)6-9-5-10(7-13)17-12(3,4)16-9/h7-10H,5-6H2,1-4H3/t9-,10+/m1/s1
InChIKeyZZLRZKSMTBSPAK-ZJUUUORDSA-N
MW244.29 g/mol
LogP1.44
Rot. Bonds4

About propan-2-yl 2-[(4R,6S)-6-formyl-2,2-dimethyl-1,3-dioxan-4-yl]acetate

propan-2-yl 2-[(4R,6S)-6-formyl-2,2-dimethyl-1,3-dioxan-4-yl]acetate (PubChem CID 86623179) has the molecular formula C12H20O5 and a molecular weight of 244.29 g/mol. Its IUPAC name is propan-2-yl 2-[(4R,6S)-6-formyl-2,2-dimethyl-1,3-dioxan-4-yl]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[(4R,6S)-6-formyl-2,2-dimethyl-1,3-dioxan-4-yl]acetate
PubChem CID86623179
Molecular FormulaC12H20O5
Molecular Weight244.29 g/mol
Exact Mass244.13
IUPAC Namepropan-2-yl 2-[(4R,6S)-6-formyl-2,2-dimethyl-1,3-dioxan-4-yl]acetate
SMILESCC(C)OC(=O)C[C@H]1C[C@@H](C=O)OC(C)(C)O1
InChIInChI=1S/C12H20O5/c1-8(2)15-11(14)6-9-5-10(7-13)17-12(3,4)16-9/h7-10H,5-6H2,1-4H3/t9-,10+/m1/s1
InChIKeyZZLRZKSMTBSPAK-ZJUUUORDSA-N
XLogP1.44
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 51.44
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 propan-2-yl 2-[(4R,6S)-6-formyl-2,2-dimethyl-1,3-dioxan-4-yl]acetate?
The IUPAC name of propan-2-yl 2-[(4R,6S)-6-formyl-2,2-dimethyl-1,3-dioxan-4-yl]acetate (CID 86623179) is propan-2-yl 2-[(4R,6S)-6-formyl-2,2-dimethyl-1,3-dioxan-4-yl]acetate.
What is the SMILES notation for propan-2-yl 2-[(4R,6S)-6-formyl-2,2-dimethyl-1,3-dioxan-4-yl]acetate?
The canonical SMILES for propan-2-yl 2-[(4R,6S)-6-formyl-2,2-dimethyl-1,3-dioxan-4-yl]acetate is CC(C)OC(=O)C[C@H]1C[C@@H](C=O)OC(C)(C)O1.
What is the InChIKey of propan-2-yl 2-[(4R,6S)-6-formyl-2,2-dimethyl-1,3-dioxan-4-yl]acetate?
The InChIKey is ZZLRZKSMTBSPAK-ZJUUUORDSA-N. The full InChI is InChI=1S/C12H20O5/c1-8(2)15-11(14)6-9-5-10(7-13)17-12(3,4)16-9/h7-10H,5-6H2,1-4H3/t9-,10+/m1/s1.
What are the key properties of propan-2-yl 2-[(4R,6S)-6-formyl-2,2-dimethyl-1,3-dioxan-4-yl]acetate?
propan-2-yl 2-[(4R,6S)-6-formyl-2,2-dimethyl-1,3-dioxan-4-yl]acetate has a molecular weight of 244.29 g/mol, XLogP of 1.44, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[(4R,6S)-6-formyl-2,2-dimethyl-1,3-dioxan-4-yl]acetate is sourced from PubChem (CID 86623179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).