(2S)-2-[(4S,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]propanal

C26H36O4Si — CID 134973356

IUPAC(2S)-2-[(4S,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]propanal
SMILESCC(C=O)[C@@H]1C[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)OC(C)(C)O1
InChIInChI=1S/C26H36O4Si/c1-20(18-27)24-17-21(29-26(5,6)30-24)19-28-31(25(2,3)4,22-13-9-7-10-14-22)23-15-11-8-12-16-23/h7-16,18,20-21,24H,17,19H2,1-6H3/t20?,21-,24-/m0/s1
InChIKeyGNCGXUDFCGGWNB-AVJWOPLCSA-N
MW440.66 g/mol
LogP4.31
Rot. Bonds7

About (2S)-2-[(4S,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]propanal

(2S)-2-[(4S,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]propanal (PubChem CID 134973356) has the molecular formula C26H36O4Si and a molecular weight of 440.66 g/mol. Its IUPAC name is (2S)-2-[(4S,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]propanal.

Molecular Properties

Compound Name(2S)-2-[(4S,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]propanal
PubChem CID134973356
Molecular FormulaC26H36O4Si
Molecular Weight440.66 g/mol
Exact Mass440.24
IUPAC Name(2S)-2-[(4S,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]propanal
SMILESCC(C=O)[C@@H]1C[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)OC(C)(C)O1
InChIInChI=1S/C26H36O4Si/c1-20(18-27)24-17-21(29-26(5,6)30-24)19-28-31(25(2,3)4,22-13-9-7-10-14-22)23-15-11-8-12-16-23/h7-16,18,20-21,24H,17,19H2,1-6H3/t20?,21-,24-/m0/s1
InChIKeyGNCGXUDFCGGWNB-AVJWOPLCSA-N
XLogP4.31
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.66
LogP ≤ 54.31
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 (2S)-2-[(4S,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]propanal?
The IUPAC name of (2S)-2-[(4S,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]propanal (CID 134973356) is (2S)-2-[(4S,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]propanal.
What is the SMILES notation for (2S)-2-[(4S,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]propanal?
The canonical SMILES for (2S)-2-[(4S,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]propanal is CC(C=O)[C@@H]1C[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)OC(C)(C)O1.
What is the InChIKey of (2S)-2-[(4S,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]propanal?
The InChIKey is GNCGXUDFCGGWNB-AVJWOPLCSA-N. The full InChI is InChI=1S/C26H36O4Si/c1-20(18-27)24-17-21(29-26(5,6)30-24)19-28-31(25(2,3)4,22-13-9-7-10-14-22)23-15-11-8-12-16-23/h7-16,18,20-21,24H,17,19H2,1-6H3/t20?,21-,24-/m0/s1.
What are the key properties of (2S)-2-[(4S,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]propanal?
(2S)-2-[(4S,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]propanal has a molecular weight of 440.66 g/mol, XLogP of 4.31, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4S,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]propanal is sourced from PubChem (CID 134973356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).