(4S)-2-fluoro-4-methoxy-2,4-dimethyl-6-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)hexanal

C16H25FO5 — CID 167096730

IUPAC(4S)-2-fluoro-4-methoxy-2,4-dimethyl-6-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)hexanal
SMILESCO[C@@](C)(CCC1=C(C)C(=O)OC(C)(C)O1)CC(C)(F)C=O
InChIInChI=1S/C16H25FO5/c1-11-12(21-14(2,3)22-13(11)19)7-8-16(5,20-6)9-15(4,17)10-18/h10H,7-9H2,1-6H3/t15?,16-/m0/s1
InChIKeyBXJFXBMRUGNGCN-LYKKTTPLSA-N
MW316.37 g/mol
LogP3.07
Rot. Bonds7

About (4S)-2-fluoro-4-methoxy-2,4-dimethyl-6-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)hexanal

(4S)-2-fluoro-4-methoxy-2,4-dimethyl-6-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)hexanal (PubChem CID 167096730) has the molecular formula C16H25FO5 and a molecular weight of 316.37 g/mol. Its IUPAC name is (4S)-2-fluoro-4-methoxy-2,4-dimethyl-6-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)hexanal.

Molecular Properties

Compound Name(4S)-2-fluoro-4-methoxy-2,4-dimethyl-6-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)hexanal
PubChem CID167096730
Molecular FormulaC16H25FO5
Molecular Weight316.37 g/mol
Exact Mass316.17
IUPAC Name(4S)-2-fluoro-4-methoxy-2,4-dimethyl-6-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)hexanal
SMILESCO[C@@](C)(CCC1=C(C)C(=O)OC(C)(C)O1)CC(C)(F)C=O
InChIInChI=1S/C16H25FO5/c1-11-12(21-14(2,3)22-13(11)19)7-8-16(5,20-6)9-15(4,17)10-18/h10H,7-9H2,1-6H3/t15?,16-/m0/s1
InChIKeyBXJFXBMRUGNGCN-LYKKTTPLSA-N
XLogP3.07
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.37
LogP ≤ 53.07
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 (4S)-2-fluoro-4-methoxy-2,4-dimethyl-6-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)hexanal?
The IUPAC name of (4S)-2-fluoro-4-methoxy-2,4-dimethyl-6-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)hexanal (CID 167096730) is (4S)-2-fluoro-4-methoxy-2,4-dimethyl-6-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)hexanal.
What is the SMILES notation for (4S)-2-fluoro-4-methoxy-2,4-dimethyl-6-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)hexanal?
The canonical SMILES for (4S)-2-fluoro-4-methoxy-2,4-dimethyl-6-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)hexanal is CO[C@@](C)(CCC1=C(C)C(=O)OC(C)(C)O1)CC(C)(F)C=O.
What is the InChIKey of (4S)-2-fluoro-4-methoxy-2,4-dimethyl-6-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)hexanal?
The InChIKey is BXJFXBMRUGNGCN-LYKKTTPLSA-N. The full InChI is InChI=1S/C16H25FO5/c1-11-12(21-14(2,3)22-13(11)19)7-8-16(5,20-6)9-15(4,17)10-18/h10H,7-9H2,1-6H3/t15?,16-/m0/s1.
What are the key properties of (4S)-2-fluoro-4-methoxy-2,4-dimethyl-6-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)hexanal?
(4S)-2-fluoro-4-methoxy-2,4-dimethyl-6-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)hexanal has a molecular weight of 316.37 g/mol, XLogP of 3.07, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-fluoro-4-methoxy-2,4-dimethyl-6-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)hexanal is sourced from PubChem (CID 167096730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).