(3R,4R)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-1-(1,3-dithian-2-yl)-3-methyloctan-2-ol

C25H54O3S2Si2 — CID 134936257

IUPAC(3R,4R)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-1-(1,3-dithian-2-yl)-3-methyloctan-2-ol
SMILESC[C@H](C(O)CC1SCCCS1)[C@@H](CCCCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H54O3S2Si2/c1-20(21(26)19-23-29-17-14-18-30-23)22(28-32(10,11)25(5,6)7)15-12-13-16-27-31(8,9)24(2,3)4/h20-23,26H,12-19H2,1-11H3/t20-,21?,22-/m1/s1
InChIKeySWKBYDZKJNSZHZ-NHXNGRAPSA-N
MW523.01 g/mol
LogP8.15
Rot. Bonds12

About (3R,4R)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-1-(1,3-dithian-2-yl)-3-methyloctan-2-ol

(3R,4R)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-1-(1,3-dithian-2-yl)-3-methyloctan-2-ol (PubChem CID 134936257) has the molecular formula C25H54O3S2Si2 and a molecular weight of 523.01 g/mol. Its IUPAC name is (3R,4R)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-1-(1,3-dithian-2-yl)-3-methyloctan-2-ol.

Molecular Properties

Compound Name(3R,4R)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-1-(1,3-dithian-2-yl)-3-methyloctan-2-ol
PubChem CID134936257
Molecular FormulaC25H54O3S2Si2
Molecular Weight523.01 g/mol
Exact Mass522.31
IUPAC Name(3R,4R)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-1-(1,3-dithian-2-yl)-3-methyloctan-2-ol
SMILESC[C@H](C(O)CC1SCCCS1)[C@@H](CCCCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H54O3S2Si2/c1-20(21(26)19-23-29-17-14-18-30-23)22(28-32(10,11)25(5,6)7)15-12-13-16-27-31(8,9)24(2,3)4/h20-23,26H,12-19H2,1-11H3/t20-,21?,22-/m1/s1
InChIKeySWKBYDZKJNSZHZ-NHXNGRAPSA-N
XLogP8.15
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.01
LogP ≤ 58.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-1-(1,3-dithian-2-yl)-3-methyloctan-2-ol?
The IUPAC name of (3R,4R)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-1-(1,3-dithian-2-yl)-3-methyloctan-2-ol (CID 134936257) is (3R,4R)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-1-(1,3-dithian-2-yl)-3-methyloctan-2-ol.
What is the SMILES notation for (3R,4R)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-1-(1,3-dithian-2-yl)-3-methyloctan-2-ol?
The canonical SMILES for (3R,4R)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-1-(1,3-dithian-2-yl)-3-methyloctan-2-ol is C[C@H](C(O)CC1SCCCS1)[C@@H](CCCCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3R,4R)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-1-(1,3-dithian-2-yl)-3-methyloctan-2-ol?
The InChIKey is SWKBYDZKJNSZHZ-NHXNGRAPSA-N. The full InChI is InChI=1S/C25H54O3S2Si2/c1-20(21(26)19-23-29-17-14-18-30-23)22(28-32(10,11)25(5,6)7)15-12-13-16-27-31(8,9)24(2,3)4/h20-23,26H,12-19H2,1-11H3/t20-,21?,22-/m1/s1.
What are the key properties of (3R,4R)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-1-(1,3-dithian-2-yl)-3-methyloctan-2-ol?
(3R,4R)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-1-(1,3-dithian-2-yl)-3-methyloctan-2-ol has a molecular weight of 523.01 g/mol, XLogP of 8.15, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-1-(1,3-dithian-2-yl)-3-methyloctan-2-ol is sourced from PubChem (CID 134936257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).