(2R,3S,5R)-1-[tert-butyl(diphenyl)silyl]oxy-5-(1,3-dithiolan-2-yl)-5-methoxy-2-methyl-3-phenylmethoxypentan-2-ol

C33H44O4S2Si — CID 165366570

IUPAC(2R,3S,5R)-1-[tert-butyl(diphenyl)silyl]oxy-5-(1,3-dithiolan-2-yl)-5-methoxy-2-methyl-3-phenylmethoxypentan-2-ol
SMILESCO[C@H](C[C@H](OCc1ccccc1)[C@](C)(O)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C1SCCS1
InChIInChI=1S/C33H44O4S2Si/c1-32(2,3)40(27-17-11-7-12-18-27,28-19-13-8-14-20-28)37-25-33(4,34)30(36-24-26-15-9-6-10-16-26)23-29(35-5)31-38-21-22-39-31/h6-20,29-31,34H,21-25H2,1-5H3/t29-,30+,33-/m1/s1
InChIKeyOYORTNUWHRKEKY-YLJHYDRVSA-N
MW596.93 g/mol
LogP6.11
Rot. Bonds13

About (2R,3S,5R)-1-[tert-butyl(diphenyl)silyl]oxy-5-(1,3-dithiolan-2-yl)-5-methoxy-2-methyl-3-phenylmethoxypentan-2-ol

(2R,3S,5R)-1-[tert-butyl(diphenyl)silyl]oxy-5-(1,3-dithiolan-2-yl)-5-methoxy-2-methyl-3-phenylmethoxypentan-2-ol (PubChem CID 165366570) has the molecular formula C33H44O4S2Si and a molecular weight of 596.93 g/mol. Its IUPAC name is (2R,3S,5R)-1-[tert-butyl(diphenyl)silyl]oxy-5-(1,3-dithiolan-2-yl)-5-methoxy-2-methyl-3-phenylmethoxypentan-2-ol.

Molecular Properties

Compound Name(2R,3S,5R)-1-[tert-butyl(diphenyl)silyl]oxy-5-(1,3-dithiolan-2-yl)-5-methoxy-2-methyl-3-phenylmethoxypentan-2-ol
PubChem CID165366570
Molecular FormulaC33H44O4S2Si
Molecular Weight596.93 g/mol
Exact Mass596.25
IUPAC Name(2R,3S,5R)-1-[tert-butyl(diphenyl)silyl]oxy-5-(1,3-dithiolan-2-yl)-5-methoxy-2-methyl-3-phenylmethoxypentan-2-ol
SMILESCO[C@H](C[C@H](OCc1ccccc1)[C@](C)(O)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C1SCCS1
InChIInChI=1S/C33H44O4S2Si/c1-32(2,3)40(27-17-11-7-12-18-27,28-19-13-8-14-20-28)37-25-33(4,34)30(36-24-26-15-9-6-10-16-26)23-29(35-5)31-38-21-22-39-31/h6-20,29-31,34H,21-25H2,1-5H3/t29-,30+,33-/m1/s1
InChIKeyOYORTNUWHRKEKY-YLJHYDRVSA-N
XLogP6.11
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.93
LogP ≤ 56.11
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,3S,5R)-1-[tert-butyl(diphenyl)silyl]oxy-5-(1,3-dithiolan-2-yl)-5-methoxy-2-methyl-3-phenylmethoxypentan-2-ol?
The IUPAC name of (2R,3S,5R)-1-[tert-butyl(diphenyl)silyl]oxy-5-(1,3-dithiolan-2-yl)-5-methoxy-2-methyl-3-phenylmethoxypentan-2-ol (CID 165366570) is (2R,3S,5R)-1-[tert-butyl(diphenyl)silyl]oxy-5-(1,3-dithiolan-2-yl)-5-methoxy-2-methyl-3-phenylmethoxypentan-2-ol.
What is the SMILES notation for (2R,3S,5R)-1-[tert-butyl(diphenyl)silyl]oxy-5-(1,3-dithiolan-2-yl)-5-methoxy-2-methyl-3-phenylmethoxypentan-2-ol?
The canonical SMILES for (2R,3S,5R)-1-[tert-butyl(diphenyl)silyl]oxy-5-(1,3-dithiolan-2-yl)-5-methoxy-2-methyl-3-phenylmethoxypentan-2-ol is CO[C@H](C[C@H](OCc1ccccc1)[C@](C)(O)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C1SCCS1.
What is the InChIKey of (2R,3S,5R)-1-[tert-butyl(diphenyl)silyl]oxy-5-(1,3-dithiolan-2-yl)-5-methoxy-2-methyl-3-phenylmethoxypentan-2-ol?
The InChIKey is OYORTNUWHRKEKY-YLJHYDRVSA-N. The full InChI is InChI=1S/C33H44O4S2Si/c1-32(2,3)40(27-17-11-7-12-18-27,28-19-13-8-14-20-28)37-25-33(4,34)30(36-24-26-15-9-6-10-16-26)23-29(35-5)31-38-21-22-39-31/h6-20,29-31,34H,21-25H2,1-5H3/t29-,30+,33-/m1/s1.
What are the key properties of (2R,3S,5R)-1-[tert-butyl(diphenyl)silyl]oxy-5-(1,3-dithiolan-2-yl)-5-methoxy-2-methyl-3-phenylmethoxypentan-2-ol?
(2R,3S,5R)-1-[tert-butyl(diphenyl)silyl]oxy-5-(1,3-dithiolan-2-yl)-5-methoxy-2-methyl-3-phenylmethoxypentan-2-ol has a molecular weight of 596.93 g/mol, XLogP of 6.11, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5R)-1-[tert-butyl(diphenyl)silyl]oxy-5-(1,3-dithiolan-2-yl)-5-methoxy-2-methyl-3-phenylmethoxypentan-2-ol is sourced from PubChem (CID 165366570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).