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

C15H20O4 — CID 14074736

IUPAC2-[(4R,5S)-4-(2-methoxyphenyl)-2,2-dimethyl-1,3-dioxan-5-yl]acetaldehyde
SMILESCOc1ccccc1[C@@H]1OC(C)(C)OC[C@@H]1CC=O
InChIInChI=1S/C15H20O4/c1-15(2)18-10-11(8-9-16)14(19-15)12-6-4-5-7-13(12)17-3/h4-7,9,11,14H,8,10H2,1-3H3/t11-,14+/m0/s1
InChIKeyLJYLEPUOIMUOQO-SMDDNHRTSA-N
MW264.32 g/mol
LogP2.72
Rot. Bonds4

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

2-[(4R,5S)-4-(2-methoxyphenyl)-2,2-dimethyl-1,3-dioxan-5-yl]acetaldehyde (PubChem CID 14074736) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is 2-[(4R,5S)-4-(2-methoxyphenyl)-2,2-dimethyl-1,3-dioxan-5-yl]acetaldehyde.

Molecular Properties

Compound Name2-[(4R,5S)-4-(2-methoxyphenyl)-2,2-dimethyl-1,3-dioxan-5-yl]acetaldehyde
PubChem CID14074736
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Name2-[(4R,5S)-4-(2-methoxyphenyl)-2,2-dimethyl-1,3-dioxan-5-yl]acetaldehyde
SMILESCOc1ccccc1[C@@H]1OC(C)(C)OC[C@@H]1CC=O
InChIInChI=1S/C15H20O4/c1-15(2)18-10-11(8-9-16)14(19-15)12-6-4-5-7-13(12)17-3/h4-7,9,11,14H,8,10H2,1-3H3/t11-,14+/m0/s1
InChIKeyLJYLEPUOIMUOQO-SMDDNHRTSA-N
XLogP2.72
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

8-[(4S,5R)-4-(2-methoxyphenyl)-2,2-dimethyl-1,3-dioxan-5-yl]oct-6-enoic acid
CID 54038000
(Z)-7-[(4S,5R)-4-(2-methoxyphenyl)-2,2-dimethyl-1,3-dioxan-5-yl]hept-4-enoic acid
CID 58360164
2-[(4S,5R)-2,2-diethyl-4-(2-fluorophenyl)-1,3-dioxan-5-yl]acetaldehyde
CID 18601480
(4R)-4-(2-methoxyphenoxy)-2,2-dimethyl-1,3-dioxolane
CID 18645650
(E)-6-[4-(2-hydroxyphenyl)-2,2-dimethyl-1,3-dioxan-5-yl]hex-4-enoic acid
CID 14188289
(Z)-7-[4-(2-hydroxyphenyl)-2,2-dimethyl-1,3-dioxan-5-yl]hept-5-enoic acid
CID 10246279
8-[(4S,5R)-4-(2-hydroxyphenyl)-2,2-dimethyl-1,3-dioxan-5-yl]oct-6-enoic acid
CID 54181131
3-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)phenyl]propanal
CID 117340421
(2R)-2-(2-methoxyphenyl)oxirane
CID 27776035
N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1-(2-methoxyphenyl)ethanamine
CID 104787578
N-[1-(2-methoxyphenyl)ethyl]-2,2-dimethyl-1,3-dioxan-5-amine
CID 104585233
(5S)-5-(2-methoxyphenyl)-3,3-dimethyloxolan-2-one
CID 155935569

Frequently Asked Questions

What is the IUPAC name of 2-[(4R,5S)-4-(2-methoxyphenyl)-2,2-dimethyl-1,3-dioxan-5-yl]acetaldehyde?
The IUPAC name of 2-[(4R,5S)-4-(2-methoxyphenyl)-2,2-dimethyl-1,3-dioxan-5-yl]acetaldehyde (CID 14074736) is 2-[(4R,5S)-4-(2-methoxyphenyl)-2,2-dimethyl-1,3-dioxan-5-yl]acetaldehyde.
What is the SMILES notation for 2-[(4R,5S)-4-(2-methoxyphenyl)-2,2-dimethyl-1,3-dioxan-5-yl]acetaldehyde?
The canonical SMILES for 2-[(4R,5S)-4-(2-methoxyphenyl)-2,2-dimethyl-1,3-dioxan-5-yl]acetaldehyde is COc1ccccc1[C@@H]1OC(C)(C)OC[C@@H]1CC=O.
What is the InChIKey of 2-[(4R,5S)-4-(2-methoxyphenyl)-2,2-dimethyl-1,3-dioxan-5-yl]acetaldehyde?
The InChIKey is LJYLEPUOIMUOQO-SMDDNHRTSA-N. The full InChI is InChI=1S/C15H20O4/c1-15(2)18-10-11(8-9-16)14(19-15)12-6-4-5-7-13(12)17-3/h4-7,9,11,14H,8,10H2,1-3H3/t11-,14+/m0/s1.
What are the key properties of 2-[(4R,5S)-4-(2-methoxyphenyl)-2,2-dimethyl-1,3-dioxan-5-yl]acetaldehyde?
2-[(4R,5S)-4-(2-methoxyphenyl)-2,2-dimethyl-1,3-dioxan-5-yl]acetaldehyde has a molecular weight of 264.32 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R,5S)-4-(2-methoxyphenyl)-2,2-dimethyl-1,3-dioxan-5-yl]acetaldehyde is sourced from PubChem (CID 14074736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).