(2R,4S,5R,6S,8R)-5-[tert-butyl(dimethyl)silyl]oxy-8-(1,3-dithian-2-yl)-4,6-dimethoxy-2-methylnonan-1-ol

C22H46O4S2Si — CID 11070660

IUPAC(2R,4S,5R,6S,8R)-5-[tert-butyl(dimethyl)silyl]oxy-8-(1,3-dithian-2-yl)-4,6-dimethoxy-2-methylnonan-1-ol
SMILESCO[C@@H](C[C@@H](C)CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C[C@@H](C)C1SCCCS1)OC
InChIInChI=1S/C22H46O4S2Si/c1-16(15-23)13-18(24-6)20(26-29(8,9)22(3,4)5)19(25-7)14-17(2)21-27-11-10-12-28-21/h16-21,23H,10-15H2,1-9H3/t16-,17-,18+,19+,20-/m1/s1
InChIKeyYLOCWNOWDUXDTB-SWBPCFCJSA-N
MW466.83 g/mol
LogP5.65
Rot. Bonds12

About (2R,4S,5R,6S,8R)-5-[tert-butyl(dimethyl)silyl]oxy-8-(1,3-dithian-2-yl)-4,6-dimethoxy-2-methylnonan-1-ol

(2R,4S,5R,6S,8R)-5-[tert-butyl(dimethyl)silyl]oxy-8-(1,3-dithian-2-yl)-4,6-dimethoxy-2-methylnonan-1-ol (PubChem CID 11070660) has the molecular formula C22H46O4S2Si and a molecular weight of 466.83 g/mol. Its IUPAC name is (2R,4S,5R,6S,8R)-5-[tert-butyl(dimethyl)silyl]oxy-8-(1,3-dithian-2-yl)-4,6-dimethoxy-2-methylnonan-1-ol.

Molecular Properties

Compound Name(2R,4S,5R,6S,8R)-5-[tert-butyl(dimethyl)silyl]oxy-8-(1,3-dithian-2-yl)-4,6-dimethoxy-2-methylnonan-1-ol
PubChem CID11070660
Molecular FormulaC22H46O4S2Si
Molecular Weight466.83 g/mol
Exact Mass466.26
IUPAC Name(2R,4S,5R,6S,8R)-5-[tert-butyl(dimethyl)silyl]oxy-8-(1,3-dithian-2-yl)-4,6-dimethoxy-2-methylnonan-1-ol
SMILESCO[C@@H](C[C@@H](C)CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C[C@@H](C)C1SCCCS1)OC
InChIInChI=1S/C22H46O4S2Si/c1-16(15-23)13-18(24-6)20(26-29(8,9)22(3,4)5)19(25-7)14-17(2)21-27-11-10-12-28-21/h16-21,23H,10-15H2,1-9H3/t16-,17-,18+,19+,20-/m1/s1
InChIKeyYLOCWNOWDUXDTB-SWBPCFCJSA-N
XLogP5.65
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.83
LogP ≤ 55.65
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 (2R,4S,5R,6S,8R)-5-[tert-butyl(dimethyl)silyl]oxy-8-(1,3-dithian-2-yl)-4,6-dimethoxy-2-methylnonan-1-ol?
The IUPAC name of (2R,4S,5R,6S,8R)-5-[tert-butyl(dimethyl)silyl]oxy-8-(1,3-dithian-2-yl)-4,6-dimethoxy-2-methylnonan-1-ol (CID 11070660) is (2R,4S,5R,6S,8R)-5-[tert-butyl(dimethyl)silyl]oxy-8-(1,3-dithian-2-yl)-4,6-dimethoxy-2-methylnonan-1-ol.
What is the SMILES notation for (2R,4S,5R,6S,8R)-5-[tert-butyl(dimethyl)silyl]oxy-8-(1,3-dithian-2-yl)-4,6-dimethoxy-2-methylnonan-1-ol?
The canonical SMILES for (2R,4S,5R,6S,8R)-5-[tert-butyl(dimethyl)silyl]oxy-8-(1,3-dithian-2-yl)-4,6-dimethoxy-2-methylnonan-1-ol is CO[C@@H](C[C@@H](C)CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C[C@@H](C)C1SCCCS1)OC.
What is the InChIKey of (2R,4S,5R,6S,8R)-5-[tert-butyl(dimethyl)silyl]oxy-8-(1,3-dithian-2-yl)-4,6-dimethoxy-2-methylnonan-1-ol?
The InChIKey is YLOCWNOWDUXDTB-SWBPCFCJSA-N. The full InChI is InChI=1S/C22H46O4S2Si/c1-16(15-23)13-18(24-6)20(26-29(8,9)22(3,4)5)19(25-7)14-17(2)21-27-11-10-12-28-21/h16-21,23H,10-15H2,1-9H3/t16-,17-,18+,19+,20-/m1/s1.
What are the key properties of (2R,4S,5R,6S,8R)-5-[tert-butyl(dimethyl)silyl]oxy-8-(1,3-dithian-2-yl)-4,6-dimethoxy-2-methylnonan-1-ol?
(2R,4S,5R,6S,8R)-5-[tert-butyl(dimethyl)silyl]oxy-8-(1,3-dithian-2-yl)-4,6-dimethoxy-2-methylnonan-1-ol has a molecular weight of 466.83 g/mol, XLogP of 5.65, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5R,6S,8R)-5-[tert-butyl(dimethyl)silyl]oxy-8-(1,3-dithian-2-yl)-4,6-dimethoxy-2-methylnonan-1-ol is sourced from PubChem (CID 11070660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).