2-[(4S,6S)-6-acetyl-2,2,5-trimethyl-1,3-dioxan-4-yl]propyl 2,2-dimethylpropanoate

C17H30O5 — CID 135050397

IUPAC2-[(4S,6S)-6-acetyl-2,2,5-trimethyl-1,3-dioxan-4-yl]propyl 2,2-dimethylpropanoate
SMILESCC(=O)[C@H]1OC(C)(C)O[C@@H](C(C)COC(=O)C(C)(C)C)C1C
InChIInChI=1S/C17H30O5/c1-10(9-20-15(19)16(4,5)6)13-11(2)14(12(3)18)22-17(7,8)21-13/h10-11,13-14H,9H2,1-8H3/t10?,11?,13-,14-/m0/s1
InChIKeyNFNGMAVYZPMPLE-OQSWDALSSA-N
MW314.42 g/mol
LogP2.96
Rot. Bonds4

About 2-[(4S,6S)-6-acetyl-2,2,5-trimethyl-1,3-dioxan-4-yl]propyl 2,2-dimethylpropanoate

2-[(4S,6S)-6-acetyl-2,2,5-trimethyl-1,3-dioxan-4-yl]propyl 2,2-dimethylpropanoate (PubChem CID 135050397) has the molecular formula C17H30O5 and a molecular weight of 314.42 g/mol. Its IUPAC name is 2-[(4S,6S)-6-acetyl-2,2,5-trimethyl-1,3-dioxan-4-yl]propyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name2-[(4S,6S)-6-acetyl-2,2,5-trimethyl-1,3-dioxan-4-yl]propyl 2,2-dimethylpropanoate
PubChem CID135050397
Molecular FormulaC17H30O5
Molecular Weight314.42 g/mol
Exact Mass314.21
IUPAC Name2-[(4S,6S)-6-acetyl-2,2,5-trimethyl-1,3-dioxan-4-yl]propyl 2,2-dimethylpropanoate
SMILESCC(=O)[C@H]1OC(C)(C)O[C@@H](C(C)COC(=O)C(C)(C)C)C1C
InChIInChI=1S/C17H30O5/c1-10(9-20-15(19)16(4,5)6)13-11(2)14(12(3)18)22-17(7,8)21-13/h10-11,13-14H,9H2,1-8H3/t10?,11?,13-,14-/m0/s1
InChIKeyNFNGMAVYZPMPLE-OQSWDALSSA-N
XLogP2.96
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.42
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[(4S,6S)-6-acetyl-2,2,5-trimethyl-1,3-dioxan-4-yl]propyl 2,2-dimethylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(4S,6S)-6-acetyl-2,2,5-trimethyl-1,3-dioxan-4-yl]propyl 2,2-dimethylpropanoate?
The IUPAC name of 2-[(4S,6S)-6-acetyl-2,2,5-trimethyl-1,3-dioxan-4-yl]propyl 2,2-dimethylpropanoate (CID 135050397) is 2-[(4S,6S)-6-acetyl-2,2,5-trimethyl-1,3-dioxan-4-yl]propyl 2,2-dimethylpropanoate.
What is the SMILES notation for 2-[(4S,6S)-6-acetyl-2,2,5-trimethyl-1,3-dioxan-4-yl]propyl 2,2-dimethylpropanoate?
The canonical SMILES for 2-[(4S,6S)-6-acetyl-2,2,5-trimethyl-1,3-dioxan-4-yl]propyl 2,2-dimethylpropanoate is CC(=O)[C@H]1OC(C)(C)O[C@@H](C(C)COC(=O)C(C)(C)C)C1C.
What is the InChIKey of 2-[(4S,6S)-6-acetyl-2,2,5-trimethyl-1,3-dioxan-4-yl]propyl 2,2-dimethylpropanoate?
The InChIKey is NFNGMAVYZPMPLE-OQSWDALSSA-N. The full InChI is InChI=1S/C17H30O5/c1-10(9-20-15(19)16(4,5)6)13-11(2)14(12(3)18)22-17(7,8)21-13/h10-11,13-14H,9H2,1-8H3/t10?,11?,13-,14-/m0/s1.
What are the key properties of 2-[(4S,6S)-6-acetyl-2,2,5-trimethyl-1,3-dioxan-4-yl]propyl 2,2-dimethylpropanoate?
2-[(4S,6S)-6-acetyl-2,2,5-trimethyl-1,3-dioxan-4-yl]propyl 2,2-dimethylpropanoate has a molecular weight of 314.42 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S,6S)-6-acetyl-2,2,5-trimethyl-1,3-dioxan-4-yl]propyl 2,2-dimethylpropanoate is sourced from PubChem (CID 135050397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).