(3S)-3-[(2R,3S,5R,6S)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-3-yl]butanal

C28H60O5Si3 — CID 174152484

IUPAC(3S)-3-[(2R,3S,5R,6S)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-3-yl]butanal
SMILESC[C@@H](CC=O)[C@@H]1C[C@H](CO[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)O[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C28H60O5Si3/c1-21(17-18-29)23-19-22(20-30-34(11,12)26(2,3)4)24(32-35(13,14)27(5,6)7)31-25(23)33-36(15,16)28(8,9)10/h18,21-25H,17,19-20H2,1-16H3/t21-,22+,23-,24-,25+/m0/s1
InChIKeyZVRDTYHRGKOULL-VMAPGKTHSA-N
MW561.04 g/mol
LogP8.58
Rot. Bonds10

About (3S)-3-[(2R,3S,5R,6S)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-3-yl]butanal

(3S)-3-[(2R,3S,5R,6S)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-3-yl]butanal (PubChem CID 174152484) has the molecular formula C28H60O5Si3 and a molecular weight of 561.04 g/mol. Its IUPAC name is (3S)-3-[(2R,3S,5R,6S)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-3-yl]butanal.

Molecular Properties

Compound Name(3S)-3-[(2R,3S,5R,6S)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-3-yl]butanal
PubChem CID174152484
Molecular FormulaC28H60O5Si3
Molecular Weight561.04 g/mol
Exact Mass560.37
IUPAC Name(3S)-3-[(2R,3S,5R,6S)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-3-yl]butanal
SMILESC[C@@H](CC=O)[C@@H]1C[C@H](CO[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)O[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C28H60O5Si3/c1-21(17-18-29)23-19-22(20-30-34(11,12)26(2,3)4)24(32-35(13,14)27(5,6)7)31-25(23)33-36(15,16)28(8,9)10/h18,21-25H,17,19-20H2,1-16H3/t21-,22+,23-,24-,25+/m0/s1
InChIKeyZVRDTYHRGKOULL-VMAPGKTHSA-N
XLogP8.58
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.04
LogP ≤ 58.58
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'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(2R,3S,5R,6S)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-3-yl]butanal?
The IUPAC name of (3S)-3-[(2R,3S,5R,6S)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-3-yl]butanal (CID 174152484) is (3S)-3-[(2R,3S,5R,6S)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-3-yl]butanal.
What is the SMILES notation for (3S)-3-[(2R,3S,5R,6S)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-3-yl]butanal?
The canonical SMILES for (3S)-3-[(2R,3S,5R,6S)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-3-yl]butanal is C[C@@H](CC=O)[C@@H]1C[C@H](CO[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)O[C@@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3S)-3-[(2R,3S,5R,6S)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-3-yl]butanal?
The InChIKey is ZVRDTYHRGKOULL-VMAPGKTHSA-N. The full InChI is InChI=1S/C28H60O5Si3/c1-21(17-18-29)23-19-22(20-30-34(11,12)26(2,3)4)24(32-35(13,14)27(5,6)7)31-25(23)33-36(15,16)28(8,9)10/h18,21-25H,17,19-20H2,1-16H3/t21-,22+,23-,24-,25+/m0/s1.
What are the key properties of (3S)-3-[(2R,3S,5R,6S)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-3-yl]butanal?
(3S)-3-[(2R,3S,5R,6S)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-3-yl]butanal has a molecular weight of 561.04 g/mol, XLogP of 8.58, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(2R,3S,5R,6S)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-3-yl]butanal is sourced from PubChem (CID 174152484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).