(2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[2-[(E)-2-phenylethenyl]-1,3-dithian-2-yl]hept-6-en-2-ol

C25H40O2S2Si — CID 11677043

IUPAC(2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[2-[(E)-2-phenylethenyl]-1,3-dithian-2-yl]hept-6-en-2-ol
SMILESC=CC[C@@H](C[C@@H](O)CC1(/C=C/c2ccccc2)SCCCS1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H40O2S2Si/c1-7-12-23(27-30(5,6)24(2,3)4)19-22(26)20-25(28-17-11-18-29-25)16-15-21-13-9-8-10-14-21/h7-10,13-16,22-23,26H,1,11-12,17-20H2,2-6H3/b16-15+/t22-,23+/m1/s1
InChIKeyIERQKZQUJWGQTH-OVRJOZPVSA-N
MW464.81 g/mol
LogP7.37
Rot. Bonds10

About (2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[2-[(E)-2-phenylethenyl]-1,3-dithian-2-yl]hept-6-en-2-ol

(2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[2-[(E)-2-phenylethenyl]-1,3-dithian-2-yl]hept-6-en-2-ol (PubChem CID 11677043) has the molecular formula C25H40O2S2Si and a molecular weight of 464.81 g/mol. Its IUPAC name is (2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[2-[(E)-2-phenylethenyl]-1,3-dithian-2-yl]hept-6-en-2-ol.

Molecular Properties

Compound Name(2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[2-[(E)-2-phenylethenyl]-1,3-dithian-2-yl]hept-6-en-2-ol
PubChem CID11677043
Molecular FormulaC25H40O2S2Si
Molecular Weight464.81 g/mol
Exact Mass464.22
IUPAC Name(2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[2-[(E)-2-phenylethenyl]-1,3-dithian-2-yl]hept-6-en-2-ol
SMILESC=CC[C@@H](C[C@@H](O)CC1(/C=C/c2ccccc2)SCCCS1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H40O2S2Si/c1-7-12-23(27-30(5,6)24(2,3)4)19-22(26)20-25(28-17-11-18-29-25)16-15-21-13-9-8-10-14-21/h7-10,13-16,22-23,26H,1,11-12,17-20H2,2-6H3/b16-15+/t22-,23+/m1/s1
InChIKeyIERQKZQUJWGQTH-OVRJOZPVSA-N
XLogP7.37
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.81
LogP ≤ 57.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

1-(1,3-Dithian-2-yl)-3-phenylpropan-1-ol
CID 14547903
(4aR,7aS)-6-benzylsulfanyl-2,2-ditert-butyl-4a,6,7,7a-tetrahydro-4H-thieno[3,2-d][1,3,2]dioxasiline
CID 10992953
(1S)-1-phenyl-2-[2-[(2S)-2-phenyl-2-trimethylsilyloxyethyl]-1,3-dithian-2-yl]ethanol
CID 11015561
1-Phenyl-2-(2-trimethylsilyl-1,3-dithian-2-yl)ethanol
CID 14508433
1-(2-Phenyl-1,3-dithian-2-yl)butan-1-ol
CID 14569687
(2S)-1-[2-[(E)-2-phenylethenyl]-1,3-dithian-2-yl]pent-4-en-2-ol
CID 49840492
(E,2R)-1-[2-[(2R,4E)-2-[tert-butyl(dimethyl)silyl]oxy-4-methylocta-4,7-dienyl]-1,3-dithian-2-yl]-5-methyl-7-phenylhept-5-en-2-ol
CID 59053274
(4S,6R)-6-(1-ethoxyethoxy)-7-[2-[(E)-2-phenylethenyl]-1,3-dithian-2-yl]hept-1-en-4-ol
CID 134865077
(2R,4S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[2-[(2S)-5-hydroxypentan-2-yl]-1,3-dithiolan-2-yl]pentan-1-ol
CID 134930050
(E)-1-(2-benzyl-1,3-dithian-2-yl)-5-(2-trimethylsilyl-1,3-dithian-2-yl)pent-3-en-2-ol
CID 134949001
tert-butyl-[(1R)-2-(1,3-dithian-2-yl)-1-phenylethoxy]-dimethylsilane
CID 135019439
1-(5-Ethyl-2-phenyl-1,3-dithian-2-yl)butan-1-ol
CID 135038264

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[2-[(E)-2-phenylethenyl]-1,3-dithian-2-yl]hept-6-en-2-ol?
The IUPAC name of (2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[2-[(E)-2-phenylethenyl]-1,3-dithian-2-yl]hept-6-en-2-ol (CID 11677043) is (2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[2-[(E)-2-phenylethenyl]-1,3-dithian-2-yl]hept-6-en-2-ol.
What is the SMILES notation for (2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[2-[(E)-2-phenylethenyl]-1,3-dithian-2-yl]hept-6-en-2-ol?
The canonical SMILES for (2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[2-[(E)-2-phenylethenyl]-1,3-dithian-2-yl]hept-6-en-2-ol is C=CC[C@@H](C[C@@H](O)CC1(/C=C/c2ccccc2)SCCCS1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[2-[(E)-2-phenylethenyl]-1,3-dithian-2-yl]hept-6-en-2-ol?
The InChIKey is IERQKZQUJWGQTH-OVRJOZPVSA-N. The full InChI is InChI=1S/C25H40O2S2Si/c1-7-12-23(27-30(5,6)24(2,3)4)19-22(26)20-25(28-17-11-18-29-25)16-15-21-13-9-8-10-14-21/h7-10,13-16,22-23,26H,1,11-12,17-20H2,2-6H3/b16-15+/t22-,23+/m1/s1.
What are the key properties of (2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[2-[(E)-2-phenylethenyl]-1,3-dithian-2-yl]hept-6-en-2-ol?
(2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[2-[(E)-2-phenylethenyl]-1,3-dithian-2-yl]hept-6-en-2-ol has a molecular weight of 464.81 g/mol, XLogP of 7.37, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[2-[(E)-2-phenylethenyl]-1,3-dithian-2-yl]hept-6-en-2-ol is sourced from PubChem (CID 11677043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).