2-[(2R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(Z)-3-hydroxy-2-methylprop-1-enyl]-5-methyloxan-2-yl]acetaldehyde

C18H34O4Si — CID 162397870

IUPAC2-[(2R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(Z)-3-hydroxy-2-methylprop-1-enyl]-5-methyloxan-2-yl]acetaldehyde
SMILESC/C(=C/[C@H]1O[C@@H](CC=O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1C)CO
InChIInChI=1S/C18H34O4Si/c1-13(12-20)10-16-14(2)17(11-15(21-16)8-9-19)22-23(6,7)18(3,4)5/h9-10,14-17,20H,8,11-12H2,1-7H3/b13-10-/t14-,15-,16+,17-/m0/s1
InChIKeyCYXGFDDVDGDHDE-ICXXGMIUSA-N
MW342.55 g/mol
LogP3.70
Rot. Bonds6

About 2-[(2R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(Z)-3-hydroxy-2-methylprop-1-enyl]-5-methyloxan-2-yl]acetaldehyde

2-[(2R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(Z)-3-hydroxy-2-methylprop-1-enyl]-5-methyloxan-2-yl]acetaldehyde (PubChem CID 162397870) has the molecular formula C18H34O4Si and a molecular weight of 342.55 g/mol. Its IUPAC name is 2-[(2R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(Z)-3-hydroxy-2-methylprop-1-enyl]-5-methyloxan-2-yl]acetaldehyde.

Molecular Properties

Compound Name2-[(2R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(Z)-3-hydroxy-2-methylprop-1-enyl]-5-methyloxan-2-yl]acetaldehyde
PubChem CID162397870
Molecular FormulaC18H34O4Si
Molecular Weight342.55 g/mol
Exact Mass342.22
IUPAC Name2-[(2R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(Z)-3-hydroxy-2-methylprop-1-enyl]-5-methyloxan-2-yl]acetaldehyde
SMILESC/C(=C/[C@H]1O[C@@H](CC=O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1C)CO
InChIInChI=1S/C18H34O4Si/c1-13(12-20)10-16-14(2)17(11-15(21-16)8-9-19)22-23(6,7)18(3,4)5/h9-10,14-17,20H,8,11-12H2,1-7H3/b13-10-/t14-,15-,16+,17-/m0/s1
InChIKeyCYXGFDDVDGDHDE-ICXXGMIUSA-N
XLogP3.70
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.55
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(2R,5Z)-5-[(E)-6-hydroxy-4-methylhex-4-enylidene]oxan-2-yl]-6-methylhept-5-enal
CID 14138926
(2R)-2-[(2R,5Z)-5-[(E)-6-hydroxy-4-methylhex-4-enylidene]oxan-2-yl]-6-methylhept-5-enal
CID 14138927
Acrl toxin I A
CID 134687257
1-[(2R,4R,5S,6R)-4-hydroxy-6-[(1E,3S,4R,5E)-4-hydroxy-3,5-dimethylhepta-1,5-dienyl]-5-methyloxan-2-yl]propan-2-one
CID 162948733
(3R,4S,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S)-2-hydroxy-4-methylpent-3-enyl]-3,5-dimethyloxan-2-one
CID 11291256
2-[(2R,3S,6S)-3-methyl-6-[(E,2S)-6-methyl-2-tri(propan-2-yl)silyloxyhept-3-enyl]oxan-2-yl]acetaldehyde
CID 16742608
(1R,10S,12S,14E,16S,19R,20S,21S,22S)-6-hydroxy-5,10,12,14,16,20,22-heptamethyl-21-triethylsilyloxy-23-oxatricyclo[17.3.1.02,7]tricosa-2(7),5,14-triene-3,4,9-trione
CID 46197942
(3R,4S)-5-[(2S,6R)-6-[(2S,4E)-2-[tert-butyl(dimethyl)silyl]oxy-5-methylhepta-4,6-dienyl]-3,6-dihydro-2H-pyran-2-yl]-4-hydroxy-3-methylpentan-2-one
CID 134957305
methyl 2-[(2S,3S,4S,6R)-6-[(E,2S)-2-hydroxypent-3-enyl]-3-methyl-4-tri(propan-2-yl)silyloxyoxan-2-yl]acetate
CID 11847077
methyl 2-[(2S,3S,4S,6R)-6-[(E,2R)-2-hydroxypent-3-enyl]-3-methyl-4-tri(propan-2-yl)silyloxyoxan-2-yl]acetate
CID 11847078
(3S,4R,6R)-6-[(E,5R)-5-[tert-butyl(dimethyl)silyl]oxydec-2-en-2-yl]-4-hydroxy-3,5,5-trimethyloxan-2-one
CID 10502568
(E,2R,5S,7S)-5,10-bis[[tert-butyl(dimethyl)silyl]oxy]-7-methoxy-2,8-dimethyldec-8-enal
CID 10766847

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(Z)-3-hydroxy-2-methylprop-1-enyl]-5-methyloxan-2-yl]acetaldehyde?
The IUPAC name of 2-[(2R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(Z)-3-hydroxy-2-methylprop-1-enyl]-5-methyloxan-2-yl]acetaldehyde (CID 162397870) is 2-[(2R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(Z)-3-hydroxy-2-methylprop-1-enyl]-5-methyloxan-2-yl]acetaldehyde.
What is the SMILES notation for 2-[(2R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(Z)-3-hydroxy-2-methylprop-1-enyl]-5-methyloxan-2-yl]acetaldehyde?
The canonical SMILES for 2-[(2R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(Z)-3-hydroxy-2-methylprop-1-enyl]-5-methyloxan-2-yl]acetaldehyde is C/C(=C/[C@H]1O[C@@H](CC=O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1C)CO.
What is the InChIKey of 2-[(2R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(Z)-3-hydroxy-2-methylprop-1-enyl]-5-methyloxan-2-yl]acetaldehyde?
The InChIKey is CYXGFDDVDGDHDE-ICXXGMIUSA-N. The full InChI is InChI=1S/C18H34O4Si/c1-13(12-20)10-16-14(2)17(11-15(21-16)8-9-19)22-23(6,7)18(3,4)5/h9-10,14-17,20H,8,11-12H2,1-7H3/b13-10-/t14-,15-,16+,17-/m0/s1.
What are the key properties of 2-[(2R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(Z)-3-hydroxy-2-methylprop-1-enyl]-5-methyloxan-2-yl]acetaldehyde?
2-[(2R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(Z)-3-hydroxy-2-methylprop-1-enyl]-5-methyloxan-2-yl]acetaldehyde has a molecular weight of 342.55 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(Z)-3-hydroxy-2-methylprop-1-enyl]-5-methyloxan-2-yl]acetaldehyde is sourced from PubChem (CID 162397870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).