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

C23H48O4S2Si — CID 22855820

IUPAC(2R,4S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-1-(1,3-dithian-2-yl)-4,6-dimethoxy-2,8-dimethylnonan-1-ol
SMILESCO[C@@H](CC(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C[C@@H](C)C(O)C1SCCCS1)OC
InChIInChI=1S/C23H48O4S2Si/c1-16(2)14-18(25-7)21(27-30(9,10)23(4,5)6)19(26-8)15-17(3)20(24)22-28-12-11-13-29-22/h16-22,24H,11-15H2,1-10H3/t17-,18+,19+,20?,21-/m1/s1
InChIKeyZZCSQQHTRYBFPO-LGKYEUIOSA-N
MW480.85 g/mol
LogP6.04
Rot. Bonds12

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

(2R,4S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-1-(1,3-dithian-2-yl)-4,6-dimethoxy-2,8-dimethylnonan-1-ol (PubChem CID 22855820) has the molecular formula C23H48O4S2Si and a molecular weight of 480.85 g/mol. Its IUPAC name is (2R,4S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-1-(1,3-dithian-2-yl)-4,6-dimethoxy-2,8-dimethylnonan-1-ol.

Molecular Properties

Compound Name(2R,4S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-1-(1,3-dithian-2-yl)-4,6-dimethoxy-2,8-dimethylnonan-1-ol
PubChem CID22855820
Molecular FormulaC23H48O4S2Si
Molecular Weight480.85 g/mol
Exact Mass480.28
IUPAC Name(2R,4S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-1-(1,3-dithian-2-yl)-4,6-dimethoxy-2,8-dimethylnonan-1-ol
SMILESCO[C@@H](CC(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C[C@@H](C)C(O)C1SCCCS1)OC
InChIInChI=1S/C23H48O4S2Si/c1-16(2)14-18(25-7)21(27-30(9,10)23(4,5)6)19(26-8)15-17(3)20(24)22-28-12-11-13-29-22/h16-22,24H,11-15H2,1-10H3/t17-,18+,19+,20?,21-/m1/s1
InChIKeyZZCSQQHTRYBFPO-LGKYEUIOSA-N
XLogP6.04
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.85
LogP ≤ 56.04
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)-5-[tert-butyl(dimethyl)silyl]oxy-1-(1,3-dithian-2-yl)-4,6-dimethoxy-2,8-dimethylnonan-1-ol?
The IUPAC name of (2R,4S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-1-(1,3-dithian-2-yl)-4,6-dimethoxy-2,8-dimethylnonan-1-ol (CID 22855820) is (2R,4S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-1-(1,3-dithian-2-yl)-4,6-dimethoxy-2,8-dimethylnonan-1-ol.
What is the SMILES notation for (2R,4S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-1-(1,3-dithian-2-yl)-4,6-dimethoxy-2,8-dimethylnonan-1-ol?
The canonical SMILES for (2R,4S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-1-(1,3-dithian-2-yl)-4,6-dimethoxy-2,8-dimethylnonan-1-ol is CO[C@@H](CC(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C[C@@H](C)C(O)C1SCCCS1)OC.
What is the InChIKey of (2R,4S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-1-(1,3-dithian-2-yl)-4,6-dimethoxy-2,8-dimethylnonan-1-ol?
The InChIKey is ZZCSQQHTRYBFPO-LGKYEUIOSA-N. The full InChI is InChI=1S/C23H48O4S2Si/c1-16(2)14-18(25-7)21(27-30(9,10)23(4,5)6)19(26-8)15-17(3)20(24)22-28-12-11-13-29-22/h16-22,24H,11-15H2,1-10H3/t17-,18+,19+,20?,21-/m1/s1.
What are the key properties of (2R,4S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-1-(1,3-dithian-2-yl)-4,6-dimethoxy-2,8-dimethylnonan-1-ol?
(2R,4S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-1-(1,3-dithian-2-yl)-4,6-dimethoxy-2,8-dimethylnonan-1-ol has a molecular weight of 480.85 g/mol, XLogP of 6.04, 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)-5-[tert-butyl(dimethyl)silyl]oxy-1-(1,3-dithian-2-yl)-4,6-dimethoxy-2,8-dimethylnonan-1-ol is sourced from PubChem (CID 22855820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).