methyl (3S)-4-[(4R,5S)-5-acetyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylbutanoate

C13H22O5 — CID 15444256

IUPACmethyl (3S)-4-[(4R,5S)-5-acetyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylbutanoate
SMILESCOC(=O)C[C@@H](C)C[C@H]1OC(C)(C)O[C@@H]1C(C)=O
InChIInChI=1S/C13H22O5/c1-8(7-11(15)16-5)6-10-12(9(2)14)18-13(3,4)17-10/h8,10,12H,6-7H2,1-5H3/t8-,10+,12+/m0/s1
InChIKeyVTAXHKXJNYGUDN-MKPLZMMCSA-N
MW258.31 g/mol
LogP1.68
Rot. Bonds5

About methyl (3S)-4-[(4R,5S)-5-acetyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylbutanoate

methyl (3S)-4-[(4R,5S)-5-acetyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylbutanoate (PubChem CID 15444256) has the molecular formula C13H22O5 and a molecular weight of 258.31 g/mol. Its IUPAC name is methyl (3S)-4-[(4R,5S)-5-acetyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (3S)-4-[(4R,5S)-5-acetyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylbutanoate
PubChem CID15444256
Molecular FormulaC13H22O5
Molecular Weight258.31 g/mol
Exact Mass258.15
IUPAC Namemethyl (3S)-4-[(4R,5S)-5-acetyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylbutanoate
SMILESCOC(=O)C[C@@H](C)C[C@H]1OC(C)(C)O[C@@H]1C(C)=O
InChIInChI=1S/C13H22O5/c1-8(7-11(15)16-5)6-10-12(9(2)14)18-13(3,4)17-10/h8,10,12H,6-7H2,1-5H3/t8-,10+,12+/m0/s1
InChIKeyVTAXHKXJNYGUDN-MKPLZMMCSA-N
XLogP1.68
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (3S)-4-[(4R,5S)-5-acetyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-4-[(4R,5S)-5-acetyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylbutanoate?
The IUPAC name of methyl (3S)-4-[(4R,5S)-5-acetyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylbutanoate (CID 15444256) is methyl (3S)-4-[(4R,5S)-5-acetyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylbutanoate.
What is the SMILES notation for methyl (3S)-4-[(4R,5S)-5-acetyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylbutanoate?
The canonical SMILES for methyl (3S)-4-[(4R,5S)-5-acetyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylbutanoate is COC(=O)C[C@@H](C)C[C@H]1OC(C)(C)O[C@@H]1C(C)=O.
What is the InChIKey of methyl (3S)-4-[(4R,5S)-5-acetyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylbutanoate?
The InChIKey is VTAXHKXJNYGUDN-MKPLZMMCSA-N. The full InChI is InChI=1S/C13H22O5/c1-8(7-11(15)16-5)6-10-12(9(2)14)18-13(3,4)17-10/h8,10,12H,6-7H2,1-5H3/t8-,10+,12+/m0/s1.
What are the key properties of methyl (3S)-4-[(4R,5S)-5-acetyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylbutanoate?
methyl (3S)-4-[(4R,5S)-5-acetyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylbutanoate has a molecular weight of 258.31 g/mol, XLogP of 1.68, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-4-[(4R,5S)-5-acetyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylbutanoate is sourced from PubChem (CID 15444256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).