2-[(2S,6S)-6-[(2R)-2-methoxy-3-[(2R,4R,6S)-4-phenylmethoxy-6-prop-2-enyloxan-2-yl]propyl]oxan-2-yl]acetaldehyde

C26H38O5 — CID 24794365

IUPAC2-[(2S,6S)-6-[(2R)-2-methoxy-3-[(2R,4R,6S)-4-phenylmethoxy-6-prop-2-enyloxan-2-yl]propyl]oxan-2-yl]acetaldehyde
SMILESC=CC[C@H]1C[C@@H](OCc2ccccc2)C[C@@H](C[C@@H](C[C@@H]2CCC[C@@H](CC=O)O2)OC)O1
InChIInChI=1S/C26H38O5/c1-3-8-22-16-25(29-19-20-9-5-4-6-10-20)18-26(31-22)17-24(28-2)15-23-12-7-11-21(30-23)13-14-27/h3-6,9-10,14,21-26H,1,7-8,11-13,15-19H2,2H3/t21-,22-,23-,24+,25+,26+/m0/s1
InChIKeyUXXXKWLALCNURK-LZNKSJHBSA-N
MW430.59 g/mol
LogP5.02
Rot. Bonds12

About 2-[(2S,6S)-6-[(2R)-2-methoxy-3-[(2R,4R,6S)-4-phenylmethoxy-6-prop-2-enyloxan-2-yl]propyl]oxan-2-yl]acetaldehyde

2-[(2S,6S)-6-[(2R)-2-methoxy-3-[(2R,4R,6S)-4-phenylmethoxy-6-prop-2-enyloxan-2-yl]propyl]oxan-2-yl]acetaldehyde (PubChem CID 24794365) has the molecular formula C26H38O5 and a molecular weight of 430.59 g/mol. Its IUPAC name is 2-[(2S,6S)-6-[(2R)-2-methoxy-3-[(2R,4R,6S)-4-phenylmethoxy-6-prop-2-enyloxan-2-yl]propyl]oxan-2-yl]acetaldehyde.

Molecular Properties

Compound Name2-[(2S,6S)-6-[(2R)-2-methoxy-3-[(2R,4R,6S)-4-phenylmethoxy-6-prop-2-enyloxan-2-yl]propyl]oxan-2-yl]acetaldehyde
PubChem CID24794365
Molecular FormulaC26H38O5
Molecular Weight430.59 g/mol
Exact Mass430.27
IUPAC Name2-[(2S,6S)-6-[(2R)-2-methoxy-3-[(2R,4R,6S)-4-phenylmethoxy-6-prop-2-enyloxan-2-yl]propyl]oxan-2-yl]acetaldehyde
SMILESC=CC[C@H]1C[C@@H](OCc2ccccc2)C[C@@H](C[C@@H](C[C@@H]2CCC[C@@H](CC=O)O2)OC)O1
InChIInChI=1S/C26H38O5/c1-3-8-22-16-25(29-19-20-9-5-4-6-10-20)18-26(31-22)17-24(28-2)15-23-12-7-11-21(30-23)13-14-27/h3-6,9-10,14,21-26H,1,7-8,11-13,15-19H2,2H3/t21-,22-,23-,24+,25+,26+/m0/s1
InChIKeyUXXXKWLALCNURK-LZNKSJHBSA-N
XLogP5.02
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.59
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[(2S,6S)-6-[(2R)-2-methoxy-3-[(2R,4R,6S)-4-phenylmethoxy-6-prop-2-enyloxan-2-yl]propyl]oxan-2-yl]acetaldehyde with MolForge

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Related Compounds

3,5-Dimethyl-2,6-diphenyloxan-4-one
CID 326146
2-Phenyloxan-4-one
CID 18976535
Cis-2,6-Diphenyltetrahydropyrone
CID 388786
(2S)-5-methoxy-8,8-bis(3-methylbut-2-enyl)-2-phenyl-2,3-dihydrochromene-4,7-dione
CID 155569108
Trans-2,6-Diphenyltetrahydropyrone
CID 388785
2,6-Diphenyltetrahydro-4H-pyran-4-one
CID 500287
(2R,3R,6R)-3,6-dimethyl-2-phenyloxan-4-one
CID 9837133
Tetradecanal, 3-(phenylmethoxy)-, (3R)-
CID 10925205
Ethyl 3-acetyloxy-3-phenylpropanoate
CID 11031860
Ethyl-3-ethoxy-3-phenylpropionate
CID 12636345
3-methyl-2,6-diphenyltetrahydro-4H-pyran-4-one
CID 2833506
(4s,8r)-4-(Benzyloxy)-8-methyloxocan-2-one
CID 11096948

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,6S)-6-[(2R)-2-methoxy-3-[(2R,4R,6S)-4-phenylmethoxy-6-prop-2-enyloxan-2-yl]propyl]oxan-2-yl]acetaldehyde?
The IUPAC name of 2-[(2S,6S)-6-[(2R)-2-methoxy-3-[(2R,4R,6S)-4-phenylmethoxy-6-prop-2-enyloxan-2-yl]propyl]oxan-2-yl]acetaldehyde (CID 24794365) is 2-[(2S,6S)-6-[(2R)-2-methoxy-3-[(2R,4R,6S)-4-phenylmethoxy-6-prop-2-enyloxan-2-yl]propyl]oxan-2-yl]acetaldehyde.
What is the SMILES notation for 2-[(2S,6S)-6-[(2R)-2-methoxy-3-[(2R,4R,6S)-4-phenylmethoxy-6-prop-2-enyloxan-2-yl]propyl]oxan-2-yl]acetaldehyde?
The canonical SMILES for 2-[(2S,6S)-6-[(2R)-2-methoxy-3-[(2R,4R,6S)-4-phenylmethoxy-6-prop-2-enyloxan-2-yl]propyl]oxan-2-yl]acetaldehyde is C=CC[C@H]1C[C@@H](OCc2ccccc2)C[C@@H](C[C@@H](C[C@@H]2CCC[C@@H](CC=O)O2)OC)O1.
What is the InChIKey of 2-[(2S,6S)-6-[(2R)-2-methoxy-3-[(2R,4R,6S)-4-phenylmethoxy-6-prop-2-enyloxan-2-yl]propyl]oxan-2-yl]acetaldehyde?
The InChIKey is UXXXKWLALCNURK-LZNKSJHBSA-N. The full InChI is InChI=1S/C26H38O5/c1-3-8-22-16-25(29-19-20-9-5-4-6-10-20)18-26(31-22)17-24(28-2)15-23-12-7-11-21(30-23)13-14-27/h3-6,9-10,14,21-26H,1,7-8,11-13,15-19H2,2H3/t21-,22-,23-,24+,25+,26+/m0/s1.
What are the key properties of 2-[(2S,6S)-6-[(2R)-2-methoxy-3-[(2R,4R,6S)-4-phenylmethoxy-6-prop-2-enyloxan-2-yl]propyl]oxan-2-yl]acetaldehyde?
2-[(2S,6S)-6-[(2R)-2-methoxy-3-[(2R,4R,6S)-4-phenylmethoxy-6-prop-2-enyloxan-2-yl]propyl]oxan-2-yl]acetaldehyde has a molecular weight of 430.59 g/mol, XLogP of 5.02, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,6S)-6-[(2R)-2-methoxy-3-[(2R,4R,6S)-4-phenylmethoxy-6-prop-2-enyloxan-2-yl]propyl]oxan-2-yl]acetaldehyde is sourced from PubChem (CID 24794365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).