1-[(4R,5S)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-one

C13H22O5 — CID 134974483

IUPAC1-[(4R,5S)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-one
SMILESCCC(=O)[C@@H]1OC(C)(C)O[C@H]1[C@@H]1COC(C)(C)O1
InChIInChI=1S/C13H22O5/c1-6-8(14)10-11(18-13(4,5)17-10)9-7-15-12(2,3)16-9/h9-11H,6-7H2,1-5H3/t9-,10-,11-/m0/s1
InChIKeyWYGOWQVURHYMMG-DCAQKATOSA-N
MW258.31 g/mol
LogP1.64
Rot. Bonds3

About 1-[(4R,5S)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-one

1-[(4R,5S)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-one (PubChem CID 134974483) has the molecular formula C13H22O5 and a molecular weight of 258.31 g/mol. Its IUPAC name is 1-[(4R,5S)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-one.

Molecular Properties

Compound Name1-[(4R,5S)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-one
PubChem CID134974483
Molecular FormulaC13H22O5
Molecular Weight258.31 g/mol
Exact Mass258.15
IUPAC Name1-[(4R,5S)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-one
SMILESCCC(=O)[C@@H]1OC(C)(C)O[C@H]1[C@@H]1COC(C)(C)O1
InChIInChI=1S/C13H22O5/c1-6-8(14)10-11(18-13(4,5)17-10)9-7-15-12(2,3)16-9/h9-11H,6-7H2,1-5H3/t9-,10-,11-/m0/s1
InChIKeyWYGOWQVURHYMMG-DCAQKATOSA-N
XLogP1.64
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(4R,5S)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-one?
The IUPAC name of 1-[(4R,5S)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-one (CID 134974483) is 1-[(4R,5S)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-one.
What is the SMILES notation for 1-[(4R,5S)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-one?
The canonical SMILES for 1-[(4R,5S)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-one is CCC(=O)[C@@H]1OC(C)(C)O[C@H]1[C@@H]1COC(C)(C)O1.
What is the InChIKey of 1-[(4R,5S)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-one?
The InChIKey is WYGOWQVURHYMMG-DCAQKATOSA-N. The full InChI is InChI=1S/C13H22O5/c1-6-8(14)10-11(18-13(4,5)17-10)9-7-15-12(2,3)16-9/h9-11H,6-7H2,1-5H3/t9-,10-,11-/m0/s1.
What are the key properties of 1-[(4R,5S)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-one?
1-[(4R,5S)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-one has a molecular weight of 258.31 g/mol, XLogP of 1.64, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R,5S)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-one is sourced from PubChem (CID 134974483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).