(2R)-2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[2-[(E)-2-phenylethenyl]-1,3-dithian-2-yl]propyl]-2,3-dihydropyran-6-one

C26H38O3S2Si — CID 11477389

IUPAC(2R)-2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[2-[(E)-2-phenylethenyl]-1,3-dithian-2-yl]propyl]-2,3-dihydropyran-6-one
SMILESCC(C)(C)[Si](C)(C)O[C@@H](C[C@H]1CC=CC(=O)O1)CC1(/C=C/c2ccccc2)SCCCS1
InChIInChI=1S/C26H38O3S2Si/c1-25(2,3)32(4,5)29-23(19-22-13-9-14-24(27)28-22)20-26(30-17-10-18-31-26)16-15-21-11-7-6-8-12-21/h6-9,11-12,14-16,22-23H,10,13,17-20H2,1-5H3/b16-15+/t22-,23+/m1/s1
InChIKeyOWGCSRIMUKGKJQ-OVRJOZPVSA-N
MW490.81 g/mol
LogP7.31
Rot. Bonds8

About (2R)-2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[2-[(E)-2-phenylethenyl]-1,3-dithian-2-yl]propyl]-2,3-dihydropyran-6-one

(2R)-2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[2-[(E)-2-phenylethenyl]-1,3-dithian-2-yl]propyl]-2,3-dihydropyran-6-one (PubChem CID 11477389) has the molecular formula C26H38O3S2Si and a molecular weight of 490.81 g/mol. Its IUPAC name is (2R)-2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[2-[(E)-2-phenylethenyl]-1,3-dithian-2-yl]propyl]-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name(2R)-2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[2-[(E)-2-phenylethenyl]-1,3-dithian-2-yl]propyl]-2,3-dihydropyran-6-one
PubChem CID11477389
Molecular FormulaC26H38O3S2Si
Molecular Weight490.81 g/mol
Exact Mass490.20
IUPAC Name(2R)-2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[2-[(E)-2-phenylethenyl]-1,3-dithian-2-yl]propyl]-2,3-dihydropyran-6-one
SMILESCC(C)(C)[Si](C)(C)O[C@@H](C[C@H]1CC=CC(=O)O1)CC1(/C=C/c2ccccc2)SCCCS1
InChIInChI=1S/C26H38O3S2Si/c1-25(2,3)32(4,5)29-23(19-22-13-9-14-24(27)28-22)20-26(30-17-10-18-31-26)16-15-21-11-7-6-8-12-21/h6-9,11-12,14-16,22-23H,10,13,17-20H2,1-5H3/b16-15+/t22-,23+/m1/s1
InChIKeyOWGCSRIMUKGKJQ-OVRJOZPVSA-N
XLogP7.31
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.81
LogP ≤ 57.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2R)-2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[2-[(E)-2-phenylethenyl]-1,3-dithian-2-yl]propyl]-2,3-dihydropyran-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[2-[(E)-2-phenylethenyl]-1,3-dithian-2-yl]propyl]-2,3-dihydropyran-6-one?
The IUPAC name of (2R)-2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[2-[(E)-2-phenylethenyl]-1,3-dithian-2-yl]propyl]-2,3-dihydropyran-6-one (CID 11477389) is (2R)-2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[2-[(E)-2-phenylethenyl]-1,3-dithian-2-yl]propyl]-2,3-dihydropyran-6-one.
What is the SMILES notation for (2R)-2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[2-[(E)-2-phenylethenyl]-1,3-dithian-2-yl]propyl]-2,3-dihydropyran-6-one?
The canonical SMILES for (2R)-2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[2-[(E)-2-phenylethenyl]-1,3-dithian-2-yl]propyl]-2,3-dihydropyran-6-one is CC(C)(C)[Si](C)(C)O[C@@H](C[C@H]1CC=CC(=O)O1)CC1(/C=C/c2ccccc2)SCCCS1.
What is the InChIKey of (2R)-2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[2-[(E)-2-phenylethenyl]-1,3-dithian-2-yl]propyl]-2,3-dihydropyran-6-one?
The InChIKey is OWGCSRIMUKGKJQ-OVRJOZPVSA-N. The full InChI is InChI=1S/C26H38O3S2Si/c1-25(2,3)32(4,5)29-23(19-22-13-9-14-24(27)28-22)20-26(30-17-10-18-31-26)16-15-21-11-7-6-8-12-21/h6-9,11-12,14-16,22-23H,10,13,17-20H2,1-5H3/b16-15+/t22-,23+/m1/s1.
What are the key properties of (2R)-2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[2-[(E)-2-phenylethenyl]-1,3-dithian-2-yl]propyl]-2,3-dihydropyran-6-one?
(2R)-2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[2-[(E)-2-phenylethenyl]-1,3-dithian-2-yl]propyl]-2,3-dihydropyran-6-one has a molecular weight of 490.81 g/mol, XLogP of 7.31, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[2-[(E)-2-phenylethenyl]-1,3-dithian-2-yl]propyl]-2,3-dihydropyran-6-one is sourced from PubChem (CID 11477389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).