(4R,5S,6R)-6-[(2S,3S)-3-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-2,2,5-trimethyl-1,3-dioxane-4-carbaldehyde

C28H40O4Si — CID 25197737

IUPAC(4R,5S,6R)-6-[(2S,3S)-3-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-2,2,5-trimethyl-1,3-dioxane-4-carbaldehyde
SMILESC[C@@H]([C@@H]1OC(C)(C)O[C@@H](C=O)[C@H]1C)[C@H](C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C28H40O4Si/c1-20(26-21(2)25(19-29)30-28(7,8)31-26)22(3)32-33(27(4,5)6,23-15-11-9-12-16-23)24-17-13-10-14-18-24/h9-22,25-26H,1-8H3/t20-,21-,22+,25+,26+/m1/s1
InChIKeyGCXZDJIUCMRWRY-CYAFDCGGSA-N
MW468.71 g/mol
LogP4.94
Rot. Bonds7

About (4R,5S,6R)-6-[(2S,3S)-3-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-2,2,5-trimethyl-1,3-dioxane-4-carbaldehyde

(4R,5S,6R)-6-[(2S,3S)-3-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-2,2,5-trimethyl-1,3-dioxane-4-carbaldehyde (PubChem CID 25197737) has the molecular formula C28H40O4Si and a molecular weight of 468.71 g/mol. Its IUPAC name is (4R,5S,6R)-6-[(2S,3S)-3-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-2,2,5-trimethyl-1,3-dioxane-4-carbaldehyde.

Molecular Properties

Compound Name(4R,5S,6R)-6-[(2S,3S)-3-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-2,2,5-trimethyl-1,3-dioxane-4-carbaldehyde
PubChem CID25197737
Molecular FormulaC28H40O4Si
Molecular Weight468.71 g/mol
Exact Mass468.27
IUPAC Name(4R,5S,6R)-6-[(2S,3S)-3-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-2,2,5-trimethyl-1,3-dioxane-4-carbaldehyde
SMILESC[C@@H]([C@@H]1OC(C)(C)O[C@@H](C=O)[C@H]1C)[C@H](C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C28H40O4Si/c1-20(26-21(2)25(19-29)30-28(7,8)31-26)22(3)32-33(27(4,5)6,23-15-11-9-12-16-23)24-17-13-10-14-18-24/h9-22,25-26H,1-8H3/t20-,21-,22+,25+,26+/m1/s1
InChIKeyGCXZDJIUCMRWRY-CYAFDCGGSA-N
XLogP4.94
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.71
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R,5S,6R)-6-[(2S,3S)-3-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-2,2,5-trimethyl-1,3-dioxane-4-carbaldehyde?
The IUPAC name of (4R,5S,6R)-6-[(2S,3S)-3-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-2,2,5-trimethyl-1,3-dioxane-4-carbaldehyde (CID 25197737) is (4R,5S,6R)-6-[(2S,3S)-3-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-2,2,5-trimethyl-1,3-dioxane-4-carbaldehyde.
What is the SMILES notation for (4R,5S,6R)-6-[(2S,3S)-3-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-2,2,5-trimethyl-1,3-dioxane-4-carbaldehyde?
The canonical SMILES for (4R,5S,6R)-6-[(2S,3S)-3-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-2,2,5-trimethyl-1,3-dioxane-4-carbaldehyde is C[C@@H]([C@@H]1OC(C)(C)O[C@@H](C=O)[C@H]1C)[C@H](C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of (4R,5S,6R)-6-[(2S,3S)-3-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-2,2,5-trimethyl-1,3-dioxane-4-carbaldehyde?
The InChIKey is GCXZDJIUCMRWRY-CYAFDCGGSA-N. The full InChI is InChI=1S/C28H40O4Si/c1-20(26-21(2)25(19-29)30-28(7,8)31-26)22(3)32-33(27(4,5)6,23-15-11-9-12-16-23)24-17-13-10-14-18-24/h9-22,25-26H,1-8H3/t20-,21-,22+,25+,26+/m1/s1.
What are the key properties of (4R,5S,6R)-6-[(2S,3S)-3-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-2,2,5-trimethyl-1,3-dioxane-4-carbaldehyde?
(4R,5S,6R)-6-[(2S,3S)-3-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-2,2,5-trimethyl-1,3-dioxane-4-carbaldehyde has a molecular weight of 468.71 g/mol, XLogP of 4.94, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,6R)-6-[(2S,3S)-3-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-2,2,5-trimethyl-1,3-dioxane-4-carbaldehyde is sourced from PubChem (CID 25197737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).