(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[2-[2-(4-methoxyphenyl)ethyl]-1,3-dithian-2-yl]heptan-2-ol

C26H46O3S2Si — CID 134833244

IUPAC(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[2-[2-(4-methoxyphenyl)ethyl]-1,3-dithian-2-yl]heptan-2-ol
SMILESCCC[C@H](C[C@@H](O)CC1(CCc2ccc(OC)cc2)SCCCS1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H46O3S2Si/c1-8-10-24(29-32(6,7)25(2,3)4)19-22(27)20-26(30-17-9-18-31-26)16-15-21-11-13-23(28-5)14-12-21/h11-14,22,24,27H,8-10,15-20H2,1-7H3/t22-,24-/m1/s1
InChIKeyPLJSFGUOICDOGH-ISKFKSNPSA-N
MW498.87 g/mol
LogP7.53
Rot. Bonds12

About (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[2-[2-(4-methoxyphenyl)ethyl]-1,3-dithian-2-yl]heptan-2-ol

(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[2-[2-(4-methoxyphenyl)ethyl]-1,3-dithian-2-yl]heptan-2-ol (PubChem CID 134833244) has the molecular formula C26H46O3S2Si and a molecular weight of 498.87 g/mol. Its IUPAC name is (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[2-[2-(4-methoxyphenyl)ethyl]-1,3-dithian-2-yl]heptan-2-ol.

Molecular Properties

Compound Name(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[2-[2-(4-methoxyphenyl)ethyl]-1,3-dithian-2-yl]heptan-2-ol
PubChem CID134833244
Molecular FormulaC26H46O3S2Si
Molecular Weight498.87 g/mol
Exact Mass498.27
IUPAC Name(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[2-[2-(4-methoxyphenyl)ethyl]-1,3-dithian-2-yl]heptan-2-ol
SMILESCCC[C@H](C[C@@H](O)CC1(CCc2ccc(OC)cc2)SCCCS1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H46O3S2Si/c1-8-10-24(29-32(6,7)25(2,3)4)19-22(27)20-26(30-17-9-18-31-26)16-15-21-11-13-23(28-5)14-12-21/h11-14,22,24,27H,8-10,15-20H2,1-7H3/t22-,24-/m1/s1
InChIKeyPLJSFGUOICDOGH-ISKFKSNPSA-N
XLogP7.53
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.87
LogP ≤ 57.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[2-[2-(4-methoxyphenyl)ethyl]-1,3-dithian-2-yl]heptan-2-ol?
The IUPAC name of (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[2-[2-(4-methoxyphenyl)ethyl]-1,3-dithian-2-yl]heptan-2-ol (CID 134833244) is (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[2-[2-(4-methoxyphenyl)ethyl]-1,3-dithian-2-yl]heptan-2-ol.
What is the SMILES notation for (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[2-[2-(4-methoxyphenyl)ethyl]-1,3-dithian-2-yl]heptan-2-ol?
The canonical SMILES for (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[2-[2-(4-methoxyphenyl)ethyl]-1,3-dithian-2-yl]heptan-2-ol is CCC[C@H](C[C@@H](O)CC1(CCc2ccc(OC)cc2)SCCCS1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[2-[2-(4-methoxyphenyl)ethyl]-1,3-dithian-2-yl]heptan-2-ol?
The InChIKey is PLJSFGUOICDOGH-ISKFKSNPSA-N. The full InChI is InChI=1S/C26H46O3S2Si/c1-8-10-24(29-32(6,7)25(2,3)4)19-22(27)20-26(30-17-9-18-31-26)16-15-21-11-13-23(28-5)14-12-21/h11-14,22,24,27H,8-10,15-20H2,1-7H3/t22-,24-/m1/s1.
What are the key properties of (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[2-[2-(4-methoxyphenyl)ethyl]-1,3-dithian-2-yl]heptan-2-ol?
(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[2-[2-(4-methoxyphenyl)ethyl]-1,3-dithian-2-yl]heptan-2-ol has a molecular weight of 498.87 g/mol, XLogP of 7.53, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[2-[2-(4-methoxyphenyl)ethyl]-1,3-dithian-2-yl]heptan-2-ol is sourced from PubChem (CID 134833244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).