2-[(2R,4R,6R)-6-[(2R)-3-[(2S,6S)-6-[(2R)-2-hydroxydodec-11-ynyl]oxan-2-yl]-2-methoxypropyl]-4-phenylmethoxyoxan-2-yl]acetaldehyde

C35H54O6 — CID 11628376

IUPAC2-[(2R,4R,6R)-6-[(2R)-3-[(2S,6S)-6-[(2R)-2-hydroxydodec-11-ynyl]oxan-2-yl]-2-methoxypropyl]-4-phenylmethoxyoxan-2-yl]acetaldehyde
SMILESC#CCCCCCCCC[C@@H](O)C[C@@H]1CCC[C@@H](C[C@H](C[C@@H]2C[C@@H](OCc3ccccc3)C[C@H](CC=O)O2)OC)O1
InChIInChI=1S/C35H54O6/c1-3-4-5-6-7-8-9-13-17-29(37)22-30-18-14-19-31(40-30)23-33(38-2)25-35-26-34(24-32(41-35)20-21-36)39-27-28-15-11-10-12-16-28/h1,10-12,15-16,21,29-35,37H,4-9,13-14,17-20,22-27H2,2H3/t29-,30+,31+,32+,33-,34+,35-/m1/s1
InChIKeyJUMXPHVBQNDDRM-XQXQMJHESA-N
MW570.81 g/mol
LogP6.95
Rot. Bonds20

About 2-[(2R,4R,6R)-6-[(2R)-3-[(2S,6S)-6-[(2R)-2-hydroxydodec-11-ynyl]oxan-2-yl]-2-methoxypropyl]-4-phenylmethoxyoxan-2-yl]acetaldehyde

2-[(2R,4R,6R)-6-[(2R)-3-[(2S,6S)-6-[(2R)-2-hydroxydodec-11-ynyl]oxan-2-yl]-2-methoxypropyl]-4-phenylmethoxyoxan-2-yl]acetaldehyde (PubChem CID 11628376) has the molecular formula C35H54O6 and a molecular weight of 570.81 g/mol. Its IUPAC name is 2-[(2R,4R,6R)-6-[(2R)-3-[(2S,6S)-6-[(2R)-2-hydroxydodec-11-ynyl]oxan-2-yl]-2-methoxypropyl]-4-phenylmethoxyoxan-2-yl]acetaldehyde.

Molecular Properties

Compound Name2-[(2R,4R,6R)-6-[(2R)-3-[(2S,6S)-6-[(2R)-2-hydroxydodec-11-ynyl]oxan-2-yl]-2-methoxypropyl]-4-phenylmethoxyoxan-2-yl]acetaldehyde
PubChem CID11628376
Molecular FormulaC35H54O6
Molecular Weight570.81 g/mol
Exact Mass570.39
IUPAC Name2-[(2R,4R,6R)-6-[(2R)-3-[(2S,6S)-6-[(2R)-2-hydroxydodec-11-ynyl]oxan-2-yl]-2-methoxypropyl]-4-phenylmethoxyoxan-2-yl]acetaldehyde
SMILESC#CCCCCCCCC[C@@H](O)C[C@@H]1CCC[C@@H](C[C@H](C[C@@H]2C[C@@H](OCc3ccccc3)C[C@H](CC=O)O2)OC)O1
InChIInChI=1S/C35H54O6/c1-3-4-5-6-7-8-9-13-17-29(37)22-30-18-14-19-31(40-30)23-33(38-2)25-35-26-34(24-32(41-35)20-21-36)39-27-28-15-11-10-12-16-28/h1,10-12,15-16,21,29-35,37H,4-9,13-14,17-20,22-27H2,2H3/t29-,30+,31+,32+,33-,34+,35-/m1/s1
InChIKeyJUMXPHVBQNDDRM-XQXQMJHESA-N
XLogP6.95
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.81
LogP ≤ 56.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,4R,6R)-6-[(2R)-3-[(2S,6S)-6-[(2R)-2-hydroxydodec-11-ynyl]oxan-2-yl]-2-methoxypropyl]-4-phenylmethoxyoxan-2-yl]acetaldehyde?
The IUPAC name of 2-[(2R,4R,6R)-6-[(2R)-3-[(2S,6S)-6-[(2R)-2-hydroxydodec-11-ynyl]oxan-2-yl]-2-methoxypropyl]-4-phenylmethoxyoxan-2-yl]acetaldehyde (CID 11628376) is 2-[(2R,4R,6R)-6-[(2R)-3-[(2S,6S)-6-[(2R)-2-hydroxydodec-11-ynyl]oxan-2-yl]-2-methoxypropyl]-4-phenylmethoxyoxan-2-yl]acetaldehyde.
What is the SMILES notation for 2-[(2R,4R,6R)-6-[(2R)-3-[(2S,6S)-6-[(2R)-2-hydroxydodec-11-ynyl]oxan-2-yl]-2-methoxypropyl]-4-phenylmethoxyoxan-2-yl]acetaldehyde?
The canonical SMILES for 2-[(2R,4R,6R)-6-[(2R)-3-[(2S,6S)-6-[(2R)-2-hydroxydodec-11-ynyl]oxan-2-yl]-2-methoxypropyl]-4-phenylmethoxyoxan-2-yl]acetaldehyde is C#CCCCCCCCC[C@@H](O)C[C@@H]1CCC[C@@H](C[C@H](C[C@@H]2C[C@@H](OCc3ccccc3)C[C@H](CC=O)O2)OC)O1.
What is the InChIKey of 2-[(2R,4R,6R)-6-[(2R)-3-[(2S,6S)-6-[(2R)-2-hydroxydodec-11-ynyl]oxan-2-yl]-2-methoxypropyl]-4-phenylmethoxyoxan-2-yl]acetaldehyde?
The InChIKey is JUMXPHVBQNDDRM-XQXQMJHESA-N. The full InChI is InChI=1S/C35H54O6/c1-3-4-5-6-7-8-9-13-17-29(37)22-30-18-14-19-31(40-30)23-33(38-2)25-35-26-34(24-32(41-35)20-21-36)39-27-28-15-11-10-12-16-28/h1,10-12,15-16,21,29-35,37H,4-9,13-14,17-20,22-27H2,2H3/t29-,30+,31+,32+,33-,34+,35-/m1/s1.
What are the key properties of 2-[(2R,4R,6R)-6-[(2R)-3-[(2S,6S)-6-[(2R)-2-hydroxydodec-11-ynyl]oxan-2-yl]-2-methoxypropyl]-4-phenylmethoxyoxan-2-yl]acetaldehyde?
2-[(2R,4R,6R)-6-[(2R)-3-[(2S,6S)-6-[(2R)-2-hydroxydodec-11-ynyl]oxan-2-yl]-2-methoxypropyl]-4-phenylmethoxyoxan-2-yl]acetaldehyde has a molecular weight of 570.81 g/mol, XLogP of 6.95, 20 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,4R,6R)-6-[(2R)-3-[(2S,6S)-6-[(2R)-2-hydroxydodec-11-ynyl]oxan-2-yl]-2-methoxypropyl]-4-phenylmethoxyoxan-2-yl]acetaldehyde is sourced from PubChem (CID 11628376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).