(2S,4S,5S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-2,6-dimethyl-4-triethylsilyloxyheptanal

C23H50O5Si2 — CID 134839881

IUPAC(2S,4S,5S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-2,6-dimethyl-4-triethylsilyloxyheptanal
SMILESCC[Si](CC)(CC)O[C@@H](C[C@H](C)C=O)[C@@H](OCOC)[C@@H](C)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H50O5Si2/c1-12-30(13-2,14-3)28-21(15-19(4)16-24)22(26-18-25-9)20(5)17-27-29(10,11)23(6,7)8/h16,19-22H,12-15,17-18H2,1-11H3/t19-,20-,21-,22-/m0/s1
InChIKeyGABQMQIYBWMQCQ-CMOCDZPBSA-N
MW462.82 g/mol
LogP6.25
Rot. Bonds16

About (2S,4S,5S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-2,6-dimethyl-4-triethylsilyloxyheptanal

(2S,4S,5S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-2,6-dimethyl-4-triethylsilyloxyheptanal (PubChem CID 134839881) has the molecular formula C23H50O5Si2 and a molecular weight of 462.82 g/mol. Its IUPAC name is (2S,4S,5S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-2,6-dimethyl-4-triethylsilyloxyheptanal.

Molecular Properties

Compound Name(2S,4S,5S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-2,6-dimethyl-4-triethylsilyloxyheptanal
PubChem CID134839881
Molecular FormulaC23H50O5Si2
Molecular Weight462.82 g/mol
Exact Mass462.32
IUPAC Name(2S,4S,5S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-2,6-dimethyl-4-triethylsilyloxyheptanal
SMILESCC[Si](CC)(CC)O[C@@H](C[C@H](C)C=O)[C@@H](OCOC)[C@@H](C)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H50O5Si2/c1-12-30(13-2,14-3)28-21(15-19(4)16-24)22(26-18-25-9)20(5)17-27-29(10,11)23(6,7)8/h16,19-22H,12-15,17-18H2,1-11H3/t19-,20-,21-,22-/m0/s1
InChIKeyGABQMQIYBWMQCQ-CMOCDZPBSA-N
XLogP6.25
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.82
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R,4S,5R,6S,8R)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethoxy-2,8-dimethyl-9-tri(propan-2-yl)silyloxynonanal
CID 21638271
(2S,5R)-7-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-(2-trimethylsilylethoxymethoxy)heptanal
CID 14603948
(2R,4R)-4-[(4S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2-methylpentanal
CID 25053807
(2R,4S,5R,6S,8R)-4,6-dimethoxy-2,8-dimethyl-5-triethylsilyloxy-9-tri(propan-2-yl)silyloxynonanal
CID 135049191
5-[Tert-butyl(dimethyl)silyl]oxy-4,6-dimethoxy-2,8-dimethyl-9-tri(propan-2-yl)silyloxynonanal
CID 14608699
(2R,4S,5R,6S,8R)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethoxy-2,8-dimethyl-9-tri(propan-2-yl)silyloxyundecanal
CID 57005796
(4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-6-tri(propan-2-yl)silyloxyhexanal
CID 57792654
(4R,5R,6R)-7-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-4,6-dimethylheptanal
CID 10592730
(4S,5S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-4,6-dimethylheptanal
CID 11174969
(2S)-3-[(2S,3S,5R)-5-methoxy-3-triethylsilyloxyoxolan-2-yl]-2-methylpropanal
CID 11381112
(4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)nonadecanal
CID 11762479
(2R,4R,6R)-4-(methoxymethoxy)-2,6-dimethyl-7-tri(propan-2-yl)silyloxyheptanal
CID 44520613

Frequently Asked Questions

What is the IUPAC name of (2S,4S,5S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-2,6-dimethyl-4-triethylsilyloxyheptanal?
The IUPAC name of (2S,4S,5S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-2,6-dimethyl-4-triethylsilyloxyheptanal (CID 134839881) is (2S,4S,5S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-2,6-dimethyl-4-triethylsilyloxyheptanal.
What is the SMILES notation for (2S,4S,5S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-2,6-dimethyl-4-triethylsilyloxyheptanal?
The canonical SMILES for (2S,4S,5S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-2,6-dimethyl-4-triethylsilyloxyheptanal is CC[Si](CC)(CC)O[C@@H](C[C@H](C)C=O)[C@@H](OCOC)[C@@H](C)CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of (2S,4S,5S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-2,6-dimethyl-4-triethylsilyloxyheptanal?
The InChIKey is GABQMQIYBWMQCQ-CMOCDZPBSA-N. The full InChI is InChI=1S/C23H50O5Si2/c1-12-30(13-2,14-3)28-21(15-19(4)16-24)22(26-18-25-9)20(5)17-27-29(10,11)23(6,7)8/h16,19-22H,12-15,17-18H2,1-11H3/t19-,20-,21-,22-/m0/s1.
What are the key properties of (2S,4S,5S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-2,6-dimethyl-4-triethylsilyloxyheptanal?
(2S,4S,5S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-2,6-dimethyl-4-triethylsilyloxyheptanal has a molecular weight of 462.82 g/mol, XLogP of 6.25, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-2,6-dimethyl-4-triethylsilyloxyheptanal is sourced from PubChem (CID 134839881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).