(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[2-[(E)-2-phenylethenyl]-1,3-dithian-2-yl]butanal

C22H34O2S2Si — CID 11384679

IUPAC(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[2-[(E)-2-phenylethenyl]-1,3-dithian-2-yl]butanal
SMILESCC(C)(C)[Si](C)(C)O[C@@H](CC=O)CC1(/C=C/c2ccccc2)SCCCS1
InChIInChI=1S/C22H34O2S2Si/c1-21(2,3)27(4,5)24-20(13-15-23)18-22(25-16-9-17-26-22)14-12-19-10-7-6-8-11-19/h6-8,10-12,14-15,20H,9,13,16-18H2,1-5H3/b14-12+/t20-/m0/s1
InChIKeyXSNHPEZHGFAVBV-PKHIPVCBSA-N
MW422.73 g/mol
LogP6.64
Rot. Bonds8

About (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[2-[(E)-2-phenylethenyl]-1,3-dithian-2-yl]butanal

(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[2-[(E)-2-phenylethenyl]-1,3-dithian-2-yl]butanal (PubChem CID 11384679) has the molecular formula C22H34O2S2Si and a molecular weight of 422.73 g/mol. Its IUPAC name is (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[2-[(E)-2-phenylethenyl]-1,3-dithian-2-yl]butanal.

Molecular Properties

Compound Name(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[2-[(E)-2-phenylethenyl]-1,3-dithian-2-yl]butanal
PubChem CID11384679
Molecular FormulaC22H34O2S2Si
Molecular Weight422.73 g/mol
Exact Mass422.18
IUPAC Name(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[2-[(E)-2-phenylethenyl]-1,3-dithian-2-yl]butanal
SMILESCC(C)(C)[Si](C)(C)O[C@@H](CC=O)CC1(/C=C/c2ccccc2)SCCCS1
InChIInChI=1S/C22H34O2S2Si/c1-21(2,3)27(4,5)24-20(13-15-23)18-22(25-16-9-17-26-22)14-12-19-10-7-6-8-11-19/h6-8,10-12,14-15,20H,9,13,16-18H2,1-5H3/b14-12+/t20-/m0/s1
InChIKeyXSNHPEZHGFAVBV-PKHIPVCBSA-N
XLogP6.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.73
LogP ≤ 56.64
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 (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[2-[(E)-2-phenylethenyl]-1,3-dithian-2-yl]butanal?
The IUPAC name of (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[2-[(E)-2-phenylethenyl]-1,3-dithian-2-yl]butanal (CID 11384679) is (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[2-[(E)-2-phenylethenyl]-1,3-dithian-2-yl]butanal.
What is the SMILES notation for (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[2-[(E)-2-phenylethenyl]-1,3-dithian-2-yl]butanal?
The canonical SMILES for (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[2-[(E)-2-phenylethenyl]-1,3-dithian-2-yl]butanal is CC(C)(C)[Si](C)(C)O[C@@H](CC=O)CC1(/C=C/c2ccccc2)SCCCS1.
What is the InChIKey of (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[2-[(E)-2-phenylethenyl]-1,3-dithian-2-yl]butanal?
The InChIKey is XSNHPEZHGFAVBV-PKHIPVCBSA-N. The full InChI is InChI=1S/C22H34O2S2Si/c1-21(2,3)27(4,5)24-20(13-15-23)18-22(25-16-9-17-26-22)14-12-19-10-7-6-8-11-19/h6-8,10-12,14-15,20H,9,13,16-18H2,1-5H3/b14-12+/t20-/m0/s1.
What are the key properties of (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[2-[(E)-2-phenylethenyl]-1,3-dithian-2-yl]butanal?
(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[2-[(E)-2-phenylethenyl]-1,3-dithian-2-yl]butanal has a molecular weight of 422.73 g/mol, XLogP of 6.64, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[2-[(E)-2-phenylethenyl]-1,3-dithian-2-yl]butanal is sourced from PubChem (CID 11384679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).