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

C28H38O4Si — CID 23635573

IUPAC(E,4R)-4-[(4S,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]pent-2-enal
SMILESC[C@H](/C=C/C=O)[C@@H]1C[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)OC(C)(C)O1
InChIInChI=1S/C28H38O4Si/c1-22(14-13-19-29)26-20-23(31-28(5,6)32-26)21-30-33(27(2,3)4,24-15-9-7-10-16-24)25-17-11-8-12-18-25/h7-19,22-23,26H,20-21H2,1-6H3/b14-13+/t22-,23+,26+/m1/s1
InChIKeyQDGPPQPIICBWDQ-LFGYQTHYSA-N
MW466.69 g/mol
LogP4.86
Rot. Bonds8

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

(E,4R)-4-[(4S,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]pent-2-enal (PubChem CID 23635573) has the molecular formula C28H38O4Si and a molecular weight of 466.69 g/mol. Its IUPAC name is (E,4R)-4-[(4S,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]pent-2-enal.

Molecular Properties

Compound Name(E,4R)-4-[(4S,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]pent-2-enal
PubChem CID23635573
Molecular FormulaC28H38O4Si
Molecular Weight466.69 g/mol
Exact Mass466.25
IUPAC Name(E,4R)-4-[(4S,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]pent-2-enal
SMILESC[C@H](/C=C/C=O)[C@@H]1C[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)OC(C)(C)O1
InChIInChI=1S/C28H38O4Si/c1-22(14-13-19-29)26-20-23(31-28(5,6)32-26)21-30-33(27(2,3)4,24-15-9-7-10-16-24)25-17-11-8-12-18-25/h7-19,22-23,26H,20-21H2,1-6H3/b14-13+/t22-,23+,26+/m1/s1
InChIKeyQDGPPQPIICBWDQ-LFGYQTHYSA-N
XLogP4.86
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.69
LogP ≤ 54.86
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E,4R)-4-[(4S,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]pent-2-enal?
The IUPAC name of (E,4R)-4-[(4S,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]pent-2-enal (CID 23635573) is (E,4R)-4-[(4S,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]pent-2-enal.
What is the SMILES notation for (E,4R)-4-[(4S,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]pent-2-enal?
The canonical SMILES for (E,4R)-4-[(4S,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]pent-2-enal is C[C@H](/C=C/C=O)[C@@H]1C[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)OC(C)(C)O1.
What is the InChIKey of (E,4R)-4-[(4S,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]pent-2-enal?
The InChIKey is QDGPPQPIICBWDQ-LFGYQTHYSA-N. The full InChI is InChI=1S/C28H38O4Si/c1-22(14-13-19-29)26-20-23(31-28(5,6)32-26)21-30-33(27(2,3)4,24-15-9-7-10-16-24)25-17-11-8-12-18-25/h7-19,22-23,26H,20-21H2,1-6H3/b14-13+/t22-,23+,26+/m1/s1.
What are the key properties of (E,4R)-4-[(4S,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]pent-2-enal?
(E,4R)-4-[(4S,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]pent-2-enal has a molecular weight of 466.69 g/mol, XLogP of 4.86, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4R)-4-[(4S,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]pent-2-enal is sourced from PubChem (CID 23635573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).