2-[(2S,3R,5S,6R)-2,6-dimethyl-6-(4-methylpent-3-enyl)-5-(phenylmethoxymethoxy)-3-trimethylsilyloxyoxan-2-yl]acetaldehyde

C26H42O5Si — CID 134923234

IUPAC2-[(2S,3R,5S,6R)-2,6-dimethyl-6-(4-methylpent-3-enyl)-5-(phenylmethoxymethoxy)-3-trimethylsilyloxyoxan-2-yl]acetaldehyde
SMILESCC(C)=CCC[C@@]1(C)O[C@@](C)(CC=O)[C@H](O[Si](C)(C)C)C[C@@H]1OCOCc1ccccc1
InChIInChI=1S/C26H42O5Si/c1-21(2)12-11-15-25(3)23(29-20-28-19-22-13-9-8-10-14-22)18-24(30-32(5,6)7)26(4,31-25)16-17-27/h8-10,12-14,17,23-24H,11,15-16,18-20H2,1-7H3/t23-,24+,25+,26-/m0/s1
InChIKeyAQLYGITVHRBVPP-QUMGSSFMSA-N
MW462.70 g/mol
LogP6.04
Rot. Bonds12

About 2-[(2S,3R,5S,6R)-2,6-dimethyl-6-(4-methylpent-3-enyl)-5-(phenylmethoxymethoxy)-3-trimethylsilyloxyoxan-2-yl]acetaldehyde

2-[(2S,3R,5S,6R)-2,6-dimethyl-6-(4-methylpent-3-enyl)-5-(phenylmethoxymethoxy)-3-trimethylsilyloxyoxan-2-yl]acetaldehyde (PubChem CID 134923234) has the molecular formula C26H42O5Si and a molecular weight of 462.70 g/mol. Its IUPAC name is 2-[(2S,3R,5S,6R)-2,6-dimethyl-6-(4-methylpent-3-enyl)-5-(phenylmethoxymethoxy)-3-trimethylsilyloxyoxan-2-yl]acetaldehyde.

Molecular Properties

Compound Name2-[(2S,3R,5S,6R)-2,6-dimethyl-6-(4-methylpent-3-enyl)-5-(phenylmethoxymethoxy)-3-trimethylsilyloxyoxan-2-yl]acetaldehyde
PubChem CID134923234
Molecular FormulaC26H42O5Si
Molecular Weight462.70 g/mol
Exact Mass462.28
IUPAC Name2-[(2S,3R,5S,6R)-2,6-dimethyl-6-(4-methylpent-3-enyl)-5-(phenylmethoxymethoxy)-3-trimethylsilyloxyoxan-2-yl]acetaldehyde
SMILESCC(C)=CCC[C@@]1(C)O[C@@](C)(CC=O)[C@H](O[Si](C)(C)C)C[C@@H]1OCOCc1ccccc1
InChIInChI=1S/C26H42O5Si/c1-21(2)12-11-15-25(3)23(29-20-28-19-22-13-9-8-10-14-22)18-24(30-32(5,6)7)26(4,31-25)16-17-27/h8-10,12-14,17,23-24H,11,15-16,18-20H2,1-7H3/t23-,24+,25+,26-/m0/s1
InChIKeyAQLYGITVHRBVPP-QUMGSSFMSA-N
XLogP6.04
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.70
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

benzyl 2-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]acetate
CID 12192987
(4S)-4-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-2-phenylethyl]-2,2-dimethyl-1,3-dioxan-5-one
CID 134837826
(E)-4-((2S,6S)-6-((2R,3R)-3-(benzyloxymethoxy)-2-(tert-butyldimethylsilyloxy)butyl)-2-methoxy-3-oxo-tetrahydro-2H-pyran-2-yl)-4-methylpent-2-enal
CID 87214192
(2-Phenyl-1,3-dioxan-5-yl) octadecanoate
CID 538829
Hexadecanoic acid, 2-phenyl-1,3-dioxan-5-yl ester
CID 538830
2-[(4S,6R)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(4R,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]propyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetaldehyde
CID 10721932
4-[(2R,3S,6S)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methyl-3-phenylmethoxyoxan-2-yl]butan-2-one
CID 10915789
(+)-1R,4S,5S-5-benzyloxymethoxymethyl-1-tert-butyldimethylsiloxymethyl-4-(prop-2-enyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 11167039
(-)-1R,5S-5-benzyloxymethoxymethyl-1-tert-butyldimethylsiloxymethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 11270063
1-[(2R,4S,6R,8S,10S)-4-[tert-butyl(dimethyl)silyl]oxy-10-methoxy-2-(phenylmethoxymethyl)-1,7-dioxaspiro[5.5]undecan-8-yl]butan-2-one
CID 11318128
6-Phenyl-4-triethylsilanyloxytetrahydropyran-2-yl)-acetaldehyde
CID 16089541
(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-phenyloxolane-2-carbaldehyde
CID 24749454

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R,5S,6R)-2,6-dimethyl-6-(4-methylpent-3-enyl)-5-(phenylmethoxymethoxy)-3-trimethylsilyloxyoxan-2-yl]acetaldehyde?
The IUPAC name of 2-[(2S,3R,5S,6R)-2,6-dimethyl-6-(4-methylpent-3-enyl)-5-(phenylmethoxymethoxy)-3-trimethylsilyloxyoxan-2-yl]acetaldehyde (CID 134923234) is 2-[(2S,3R,5S,6R)-2,6-dimethyl-6-(4-methylpent-3-enyl)-5-(phenylmethoxymethoxy)-3-trimethylsilyloxyoxan-2-yl]acetaldehyde.
What is the SMILES notation for 2-[(2S,3R,5S,6R)-2,6-dimethyl-6-(4-methylpent-3-enyl)-5-(phenylmethoxymethoxy)-3-trimethylsilyloxyoxan-2-yl]acetaldehyde?
The canonical SMILES for 2-[(2S,3R,5S,6R)-2,6-dimethyl-6-(4-methylpent-3-enyl)-5-(phenylmethoxymethoxy)-3-trimethylsilyloxyoxan-2-yl]acetaldehyde is CC(C)=CCC[C@@]1(C)O[C@@](C)(CC=O)[C@H](O[Si](C)(C)C)C[C@@H]1OCOCc1ccccc1.
What is the InChIKey of 2-[(2S,3R,5S,6R)-2,6-dimethyl-6-(4-methylpent-3-enyl)-5-(phenylmethoxymethoxy)-3-trimethylsilyloxyoxan-2-yl]acetaldehyde?
The InChIKey is AQLYGITVHRBVPP-QUMGSSFMSA-N. The full InChI is InChI=1S/C26H42O5Si/c1-21(2)12-11-15-25(3)23(29-20-28-19-22-13-9-8-10-14-22)18-24(30-32(5,6)7)26(4,31-25)16-17-27/h8-10,12-14,17,23-24H,11,15-16,18-20H2,1-7H3/t23-,24+,25+,26-/m0/s1.
What are the key properties of 2-[(2S,3R,5S,6R)-2,6-dimethyl-6-(4-methylpent-3-enyl)-5-(phenylmethoxymethoxy)-3-trimethylsilyloxyoxan-2-yl]acetaldehyde?
2-[(2S,3R,5S,6R)-2,6-dimethyl-6-(4-methylpent-3-enyl)-5-(phenylmethoxymethoxy)-3-trimethylsilyloxyoxan-2-yl]acetaldehyde has a molecular weight of 462.70 g/mol, XLogP of 6.04, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3R,5S,6R)-2,6-dimethyl-6-(4-methylpent-3-enyl)-5-(phenylmethoxymethoxy)-3-trimethylsilyloxyoxan-2-yl]acetaldehyde is sourced from PubChem (CID 134923234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).