2-[(2R,4S,5S)-4-methyl-5-[(5S)-5-methyl-6-phenylmethoxyhexyl]oxolan-2-yl]acetaldehyde

C21H32O3 — CID 11631340

IUPAC2-[(2R,4S,5S)-4-methyl-5-[(5S)-5-methyl-6-phenylmethoxyhexyl]oxolan-2-yl]acetaldehyde
SMILESC[C@@H](CCCC[C@@H]1O[C@@H](CC=O)C[C@@H]1C)COCc1ccccc1
InChIInChI=1S/C21H32O3/c1-17(15-23-16-19-9-4-3-5-10-19)8-6-7-11-21-18(2)14-20(24-21)12-13-22/h3-5,9-10,13,17-18,20-21H,6-8,11-12,14-16H2,1-2H3/t17-,18-,20-,21-/m0/s1
InChIKeyZLTKMVBBMLUJQT-QIJZPMMNSA-N
MW332.48 g/mol
LogP4.78
Rot. Bonds11

About 2-[(2R,4S,5S)-4-methyl-5-[(5S)-5-methyl-6-phenylmethoxyhexyl]oxolan-2-yl]acetaldehyde

2-[(2R,4S,5S)-4-methyl-5-[(5S)-5-methyl-6-phenylmethoxyhexyl]oxolan-2-yl]acetaldehyde (PubChem CID 11631340) has the molecular formula C21H32O3 and a molecular weight of 332.48 g/mol. Its IUPAC name is 2-[(2R,4S,5S)-4-methyl-5-[(5S)-5-methyl-6-phenylmethoxyhexyl]oxolan-2-yl]acetaldehyde.

Molecular Properties

Compound Name2-[(2R,4S,5S)-4-methyl-5-[(5S)-5-methyl-6-phenylmethoxyhexyl]oxolan-2-yl]acetaldehyde
PubChem CID11631340
Molecular FormulaC21H32O3
Molecular Weight332.48 g/mol
Exact Mass332.24
IUPAC Name2-[(2R,4S,5S)-4-methyl-5-[(5S)-5-methyl-6-phenylmethoxyhexyl]oxolan-2-yl]acetaldehyde
SMILESC[C@@H](CCCC[C@@H]1O[C@@H](CC=O)C[C@@H]1C)COCc1ccccc1
InChIInChI=1S/C21H32O3/c1-17(15-23-16-19-9-4-3-5-10-19)8-6-7-11-21-18(2)14-20(24-21)12-13-22/h3-5,9-10,13,17-18,20-21H,6-8,11-12,14-16H2,1-2H3/t17-,18-,20-,21-/m0/s1
InChIKeyZLTKMVBBMLUJQT-QIJZPMMNSA-N
XLogP4.78
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.48
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-2-methylheptoxy]methylbenzene
CID 126666980
(2S,3S)-5-ethoxy-3-methyl-2-(6-phenylmethoxyhexyl)oxolane
CID 101462232
(2S,4S)-2,4-dimethyl-5-phenylmethoxypentanal
CID 25112676
[(2R)-4-bromo-2-methylbutoxy]methylbenzene
CID 174482888
(3R,4S,5R)-4-[(2R)-1-phenylmethoxypropan-2-yl]-5-tridecyloxolane-2,3-diol
CID 11487348
(2S,6R)-2-[(2R)-2-methyl-3-phenylmethoxypropyl]-6-prop-2-enyl-3,6-dihydro-2H-pyran
CID 11335159
(3R,5S,6S)-3,5-dimethyl-6-[(2S)-1-phenylmethoxypropan-2-yl]oxan-2-one
CID 10989510
2-[(2R,6R)-2-(3-phenylmethoxypropyl)-3,6-dihydro-2H-pyran-6-yl]acetaldehyde
CID 10588392
[(2S,3S,6S)-3-methyl-6-[(2R)-1-phenylmethoxypropan-2-yl]oxan-2-yl]methanol
CID 11140431
(3S,4S)-3,4-dimethyl-5-phenylmethoxypentanal
CID 25098803
2-[(2R,4S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetaldehyde
CID 91195205
(2S,6S)-6-ethoxy-2-[(2R)-2-methyl-3-phenylmethoxypropyl]-3,6-dihydro-2H-pyran
CID 101171403

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,4S,5S)-4-methyl-5-[(5S)-5-methyl-6-phenylmethoxyhexyl]oxolan-2-yl]acetaldehyde?
The IUPAC name of 2-[(2R,4S,5S)-4-methyl-5-[(5S)-5-methyl-6-phenylmethoxyhexyl]oxolan-2-yl]acetaldehyde (CID 11631340) is 2-[(2R,4S,5S)-4-methyl-5-[(5S)-5-methyl-6-phenylmethoxyhexyl]oxolan-2-yl]acetaldehyde.
What is the SMILES notation for 2-[(2R,4S,5S)-4-methyl-5-[(5S)-5-methyl-6-phenylmethoxyhexyl]oxolan-2-yl]acetaldehyde?
The canonical SMILES for 2-[(2R,4S,5S)-4-methyl-5-[(5S)-5-methyl-6-phenylmethoxyhexyl]oxolan-2-yl]acetaldehyde is C[C@@H](CCCC[C@@H]1O[C@@H](CC=O)C[C@@H]1C)COCc1ccccc1.
What is the InChIKey of 2-[(2R,4S,5S)-4-methyl-5-[(5S)-5-methyl-6-phenylmethoxyhexyl]oxolan-2-yl]acetaldehyde?
The InChIKey is ZLTKMVBBMLUJQT-QIJZPMMNSA-N. The full InChI is InChI=1S/C21H32O3/c1-17(15-23-16-19-9-4-3-5-10-19)8-6-7-11-21-18(2)14-20(24-21)12-13-22/h3-5,9-10,13,17-18,20-21H,6-8,11-12,14-16H2,1-2H3/t17-,18-,20-,21-/m0/s1.
What are the key properties of 2-[(2R,4S,5S)-4-methyl-5-[(5S)-5-methyl-6-phenylmethoxyhexyl]oxolan-2-yl]acetaldehyde?
2-[(2R,4S,5S)-4-methyl-5-[(5S)-5-methyl-6-phenylmethoxyhexyl]oxolan-2-yl]acetaldehyde has a molecular weight of 332.48 g/mol, XLogP of 4.78, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,4S,5S)-4-methyl-5-[(5S)-5-methyl-6-phenylmethoxyhexyl]oxolan-2-yl]acetaldehyde is sourced from PubChem (CID 11631340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).