(2R,3S)-3-[(2R,4S,6S)-2,4,6-tris[[tert-butyl(dimethyl)silyl]oxy]heptyl]oxirane-2-carbaldehyde

C28H60O5Si3 — CID 11766897

IUPAC(2R,3S)-3-[(2R,4S,6S)-2,4,6-tris[[tert-butyl(dimethyl)silyl]oxy]heptyl]oxirane-2-carbaldehyde
SMILESC[C@@H](C[C@@H](C[C@@H](C[C@@H]1O[C@H]1C=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C28H60O5Si3/c1-21(31-34(11,12)26(2,3)4)17-22(32-35(13,14)27(5,6)7)18-23(19-24-25(20-29)30-24)33-36(15,16)28(8,9)10/h20-25H,17-19H2,1-16H3/t21-,22-,23-,24-,25-/m0/s1
InChIKeyRDIQZTTYKBQIPH-KEOOTSPTSA-N
MW561.04 g/mol
LogP8.31
Rot. Bonds13

About (2R,3S)-3-[(2R,4S,6S)-2,4,6-tris[[tert-butyl(dimethyl)silyl]oxy]heptyl]oxirane-2-carbaldehyde

(2R,3S)-3-[(2R,4S,6S)-2,4,6-tris[[tert-butyl(dimethyl)silyl]oxy]heptyl]oxirane-2-carbaldehyde (PubChem CID 11766897) has the molecular formula C28H60O5Si3 and a molecular weight of 561.04 g/mol. Its IUPAC name is (2R,3S)-3-[(2R,4S,6S)-2,4,6-tris[[tert-butyl(dimethyl)silyl]oxy]heptyl]oxirane-2-carbaldehyde.

Molecular Properties

Compound Name(2R,3S)-3-[(2R,4S,6S)-2,4,6-tris[[tert-butyl(dimethyl)silyl]oxy]heptyl]oxirane-2-carbaldehyde
PubChem CID11766897
Molecular FormulaC28H60O5Si3
Molecular Weight561.04 g/mol
Exact Mass560.37
IUPAC Name(2R,3S)-3-[(2R,4S,6S)-2,4,6-tris[[tert-butyl(dimethyl)silyl]oxy]heptyl]oxirane-2-carbaldehyde
SMILESC[C@@H](C[C@@H](C[C@@H](C[C@@H]1O[C@H]1C=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C28H60O5Si3/c1-21(31-34(11,12)26(2,3)4)17-22(32-35(13,14)27(5,6)7)18-23(19-24-25(20-29)30-24)33-36(15,16)28(8,9)10/h20-25H,17-19H2,1-16H3/t21-,22-,23-,24-,25-/m0/s1
InChIKeyRDIQZTTYKBQIPH-KEOOTSPTSA-N
XLogP8.31
TPSA57.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.04
LogP ≤ 58.31
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': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[(2S,4S,5S,6R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-formyloxan-2-yl]acetate
CID 11316799
(3R,5R,7R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-5-triethylsilyloxyoctanal
CID 11988980
(2S,3R)-3-[4-[tert-butyl(dimethyl)silyl]oxybutyl]oxirane-2-carbaldehyde
CID 25107992
(2R,5S)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]oxane-2-carbaldehyde
CID 134833656
(2R)-3-[4-[tert-butyl(dimethyl)silyl]oxybutyl]oxirane-2-carbaldehyde
CID 134896270
(2R,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(1S,3R)-1,3,4-tris[[tert-butyl(dimethyl)silyl]oxy]butyl]oxolane-2-carbaldehyde
CID 162419872
2-[(2R,4R,6S)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-tri(propan-2-yl)silyloxyoxan-2-yl]acetaldehyde
CID 10863468
1-[(2S,3R)-3-[(1S,2S)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]oxiran-2-yl]-2-[tert-butyl(dimethyl)silyl]oxyethanone
CID 11049597
(2R,3R,4S,5S,6R)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]oxane-2-carbaldehyde
CID 11308253
(2S,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyoctadecyl]oxolane-2-carbaldehyde
CID 11700049
(2R,3S,4S,5S,6R)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]oxane-2-carbaldehyde
CID 101740811
12-[Tert-butyl(dimethyl)silyl]oxy-5,15-dioxabicyclo[12.1.0]pentadecane-2,4-dione
CID 102286152

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-[(2R,4S,6S)-2,4,6-tris[[tert-butyl(dimethyl)silyl]oxy]heptyl]oxirane-2-carbaldehyde?
The IUPAC name of (2R,3S)-3-[(2R,4S,6S)-2,4,6-tris[[tert-butyl(dimethyl)silyl]oxy]heptyl]oxirane-2-carbaldehyde (CID 11766897) is (2R,3S)-3-[(2R,4S,6S)-2,4,6-tris[[tert-butyl(dimethyl)silyl]oxy]heptyl]oxirane-2-carbaldehyde.
What is the SMILES notation for (2R,3S)-3-[(2R,4S,6S)-2,4,6-tris[[tert-butyl(dimethyl)silyl]oxy]heptyl]oxirane-2-carbaldehyde?
The canonical SMILES for (2R,3S)-3-[(2R,4S,6S)-2,4,6-tris[[tert-butyl(dimethyl)silyl]oxy]heptyl]oxirane-2-carbaldehyde is C[C@@H](C[C@@H](C[C@@H](C[C@@H]1O[C@H]1C=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (2R,3S)-3-[(2R,4S,6S)-2,4,6-tris[[tert-butyl(dimethyl)silyl]oxy]heptyl]oxirane-2-carbaldehyde?
The InChIKey is RDIQZTTYKBQIPH-KEOOTSPTSA-N. The full InChI is InChI=1S/C28H60O5Si3/c1-21(31-34(11,12)26(2,3)4)17-22(32-35(13,14)27(5,6)7)18-23(19-24-25(20-29)30-24)33-36(15,16)28(8,9)10/h20-25H,17-19H2,1-16H3/t21-,22-,23-,24-,25-/m0/s1.
What are the key properties of (2R,3S)-3-[(2R,4S,6S)-2,4,6-tris[[tert-butyl(dimethyl)silyl]oxy]heptyl]oxirane-2-carbaldehyde?
(2R,3S)-3-[(2R,4S,6S)-2,4,6-tris[[tert-butyl(dimethyl)silyl]oxy]heptyl]oxirane-2-carbaldehyde has a molecular weight of 561.04 g/mol, XLogP of 8.31, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-[(2R,4S,6S)-2,4,6-tris[[tert-butyl(dimethyl)silyl]oxy]heptyl]oxirane-2-carbaldehyde is sourced from PubChem (CID 11766897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).