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

C17H30O5 — CID 135048531

IUPAC[(2S)-2-[(4R,5S,6R)-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@@H](C)COC(=O)C(C)(C)C)[C@@H]1C
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-CDGCEXEKSA-N
MW314.42 g/mol
LogP2.96
Rot. Bonds4

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

[(2S)-2-[(4R,5S,6R)-6-acetyl-2,2,5-trimethyl-1,3-dioxan-4-yl]propyl] 2,2-dimethylpropanoate (PubChem CID 135048531) has the molecular formula C17H30O5 and a molecular weight of 314.42 g/mol. Its IUPAC name is [(2S)-2-[(4R,5S,6R)-6-acetyl-2,2,5-trimethyl-1,3-dioxan-4-yl]propyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2S)-2-[(4R,5S,6R)-6-acetyl-2,2,5-trimethyl-1,3-dioxan-4-yl]propyl] 2,2-dimethylpropanoate
PubChem CID135048531
Molecular FormulaC17H30O5
Molecular Weight314.42 g/mol
Exact Mass314.21
IUPAC Name[(2S)-2-[(4R,5S,6R)-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@@H](C)COC(=O)C(C)(C)C)[C@@H]1C
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-CDGCEXEKSA-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

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(4R,5S,6R)-6-acetyl-2,2,5-trimethyl-1,3-dioxan-4-yl]propyl] 2,2-dimethylpropanoate?
The IUPAC name of [(2S)-2-[(4R,5S,6R)-6-acetyl-2,2,5-trimethyl-1,3-dioxan-4-yl]propyl] 2,2-dimethylpropanoate (CID 135048531) is [(2S)-2-[(4R,5S,6R)-6-acetyl-2,2,5-trimethyl-1,3-dioxan-4-yl]propyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(2S)-2-[(4R,5S,6R)-6-acetyl-2,2,5-trimethyl-1,3-dioxan-4-yl]propyl] 2,2-dimethylpropanoate?
The canonical SMILES for [(2S)-2-[(4R,5S,6R)-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@@H](C)COC(=O)C(C)(C)C)[C@@H]1C.
What is the InChIKey of [(2S)-2-[(4R,5S,6R)-6-acetyl-2,2,5-trimethyl-1,3-dioxan-4-yl]propyl] 2,2-dimethylpropanoate?
The InChIKey is NFNGMAVYZPMPLE-CDGCEXEKSA-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 [(2S)-2-[(4R,5S,6R)-6-acetyl-2,2,5-trimethyl-1,3-dioxan-4-yl]propyl] 2,2-dimethylpropanoate?
[(2S)-2-[(4R,5S,6R)-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 [(2S)-2-[(4R,5S,6R)-6-acetyl-2,2,5-trimethyl-1,3-dioxan-4-yl]propyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 135048531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).