(2S,4S,5S,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(1,3-dithian-2-yl)-6-methyloxan-2-ol

C22H46O4S2Si2 — CID 10983855

IUPAC(2S,4S,5S,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(1,3-dithian-2-yl)-6-methyloxan-2-ol
SMILESC[C@@H]1O[C@](O)(C2SCCCS2)C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H46O4S2Si2/c1-16-18(26-30(10,11)21(5,6)7)17(25-29(8,9)20(2,3)4)15-22(23,24-16)19-27-13-12-14-28-19/h16-19,23H,12-15H2,1-11H3/t16-,17-,18-,22-/m0/s1
InChIKeyKZANXZHSOJEZGX-ORGXJRBJSA-N
MW494.91 g/mol
LogP6.46
Rot. Bonds5

About (2S,4S,5S,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(1,3-dithian-2-yl)-6-methyloxan-2-ol

(2S,4S,5S,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(1,3-dithian-2-yl)-6-methyloxan-2-ol (PubChem CID 10983855) has the molecular formula C22H46O4S2Si2 and a molecular weight of 494.91 g/mol. Its IUPAC name is (2S,4S,5S,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(1,3-dithian-2-yl)-6-methyloxan-2-ol.

Molecular Properties

Compound Name(2S,4S,5S,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(1,3-dithian-2-yl)-6-methyloxan-2-ol
PubChem CID10983855
Molecular FormulaC22H46O4S2Si2
Molecular Weight494.91 g/mol
Exact Mass494.24
IUPAC Name(2S,4S,5S,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(1,3-dithian-2-yl)-6-methyloxan-2-ol
SMILESC[C@@H]1O[C@](O)(C2SCCCS2)C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H46O4S2Si2/c1-16-18(26-30(10,11)21(5,6)7)17(25-29(8,9)20(2,3)4)15-22(23,24-16)19-27-13-12-14-28-19/h16-19,23H,12-15H2,1-11H3/t16-,17-,18-,22-/m0/s1
InChIKeyKZANXZHSOJEZGX-ORGXJRBJSA-N
XLogP6.46
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.91
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 (2S,4S,5S,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(1,3-dithian-2-yl)-6-methyloxan-2-ol?
The IUPAC name of (2S,4S,5S,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(1,3-dithian-2-yl)-6-methyloxan-2-ol (CID 10983855) is (2S,4S,5S,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(1,3-dithian-2-yl)-6-methyloxan-2-ol.
What is the SMILES notation for (2S,4S,5S,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(1,3-dithian-2-yl)-6-methyloxan-2-ol?
The canonical SMILES for (2S,4S,5S,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(1,3-dithian-2-yl)-6-methyloxan-2-ol is C[C@@H]1O[C@](O)(C2SCCCS2)C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (2S,4S,5S,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(1,3-dithian-2-yl)-6-methyloxan-2-ol?
The InChIKey is KZANXZHSOJEZGX-ORGXJRBJSA-N. The full InChI is InChI=1S/C22H46O4S2Si2/c1-16-18(26-30(10,11)21(5,6)7)17(25-29(8,9)20(2,3)4)15-22(23,24-16)19-27-13-12-14-28-19/h16-19,23H,12-15H2,1-11H3/t16-,17-,18-,22-/m0/s1.
What are the key properties of (2S,4S,5S,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(1,3-dithian-2-yl)-6-methyloxan-2-ol?
(2S,4S,5S,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(1,3-dithian-2-yl)-6-methyloxan-2-ol has a molecular weight of 494.91 g/mol, XLogP of 6.46, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5S,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(1,3-dithian-2-yl)-6-methyloxan-2-ol is sourced from PubChem (CID 10983855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).