2-[(4S,5R)-2,2-diethyl-4-(2-fluorophenyl)-1,3-dioxan-5-yl]acetaldehyde

C16H21FO3 — CID 18601480

IUPAC2-[(4S,5R)-2,2-diethyl-4-(2-fluorophenyl)-1,3-dioxan-5-yl]acetaldehyde
SMILESCCC1(CC)OC[C@@H](CC=O)[C@@H](c2ccccc2F)O1
InChIInChI=1S/C16H21FO3/c1-3-16(4-2)19-11-12(9-10-18)15(20-16)13-7-5-6-8-14(13)17/h5-8,10,12,15H,3-4,9,11H2,1-2H3/t12-,15+/m1/s1
InChIKeyQQYQIJKCKPONIL-DOMZBBRYSA-N
MW280.34 g/mol
LogP3.64
Rot. Bonds5

About 2-[(4S,5R)-2,2-diethyl-4-(2-fluorophenyl)-1,3-dioxan-5-yl]acetaldehyde

2-[(4S,5R)-2,2-diethyl-4-(2-fluorophenyl)-1,3-dioxan-5-yl]acetaldehyde (PubChem CID 18601480) has the molecular formula C16H21FO3 and a molecular weight of 280.34 g/mol. Its IUPAC name is 2-[(4S,5R)-2,2-diethyl-4-(2-fluorophenyl)-1,3-dioxan-5-yl]acetaldehyde.

Molecular Properties

Compound Name2-[(4S,5R)-2,2-diethyl-4-(2-fluorophenyl)-1,3-dioxan-5-yl]acetaldehyde
PubChem CID18601480
Molecular FormulaC16H21FO3
Molecular Weight280.34 g/mol
Exact Mass280.15
IUPAC Name2-[(4S,5R)-2,2-diethyl-4-(2-fluorophenyl)-1,3-dioxan-5-yl]acetaldehyde
SMILESCCC1(CC)OC[C@@H](CC=O)[C@@H](c2ccccc2F)O1
InChIInChI=1S/C16H21FO3/c1-3-16(4-2)19-11-12(9-10-18)15(20-16)13-7-5-6-8-14(13)17/h5-8,10,12,15H,3-4,9,11H2,1-2H3/t12-,15+/m1/s1
InChIKeyQQYQIJKCKPONIL-DOMZBBRYSA-N
XLogP3.64
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.34
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4S,5R)-2,2-diethyl-4-(2-fluorophenyl)-1,3-dioxan-5-yl]acetaldehyde?
The IUPAC name of 2-[(4S,5R)-2,2-diethyl-4-(2-fluorophenyl)-1,3-dioxan-5-yl]acetaldehyde (CID 18601480) is 2-[(4S,5R)-2,2-diethyl-4-(2-fluorophenyl)-1,3-dioxan-5-yl]acetaldehyde.
What is the SMILES notation for 2-[(4S,5R)-2,2-diethyl-4-(2-fluorophenyl)-1,3-dioxan-5-yl]acetaldehyde?
The canonical SMILES for 2-[(4S,5R)-2,2-diethyl-4-(2-fluorophenyl)-1,3-dioxan-5-yl]acetaldehyde is CCC1(CC)OC[C@@H](CC=O)[C@@H](c2ccccc2F)O1.
What is the InChIKey of 2-[(4S,5R)-2,2-diethyl-4-(2-fluorophenyl)-1,3-dioxan-5-yl]acetaldehyde?
The InChIKey is QQYQIJKCKPONIL-DOMZBBRYSA-N. The full InChI is InChI=1S/C16H21FO3/c1-3-16(4-2)19-11-12(9-10-18)15(20-16)13-7-5-6-8-14(13)17/h5-8,10,12,15H,3-4,9,11H2,1-2H3/t12-,15+/m1/s1.
What are the key properties of 2-[(4S,5R)-2,2-diethyl-4-(2-fluorophenyl)-1,3-dioxan-5-yl]acetaldehyde?
2-[(4S,5R)-2,2-diethyl-4-(2-fluorophenyl)-1,3-dioxan-5-yl]acetaldehyde has a molecular weight of 280.34 g/mol, XLogP of 3.64, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S,5R)-2,2-diethyl-4-(2-fluorophenyl)-1,3-dioxan-5-yl]acetaldehyde is sourced from PubChem (CID 18601480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).