(2S,3S,9R)-9-[tert-butyl(diphenyl)silyl]oxy-3-(2-methoxyethoxymethoxy)-1-[(R)-(4-methylphenyl)sulfinyl]decan-2-ol

C37H54O6SSi — CID 11006823

IUPAC(2S,3S,9R)-9-[tert-butyl(diphenyl)silyl]oxy-3-(2-methoxyethoxymethoxy)-1-[(R)-(4-methylphenyl)sulfinyl]decan-2-ol
SMILESCOCCOCO[C@@H](CCCCC[C@@H](C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H](O)C[S@@](=O)c1ccc(C)cc1
InChIInChI=1S/C37H54O6SSi/c1-30-22-24-32(25-23-30)44(39)28-35(38)36(42-29-41-27-26-40-6)21-15-7-10-16-31(2)43-45(37(3,4)5,33-17-11-8-12-18-33)34-19-13-9-14-20-34/h8-9,11-14,17-20,22-25,31,35-36,38H,7,10,15-16,21,26-29H2,1-6H3/t31-,35-,36+,44-/m1/s1
InChIKeyXPMPSYXDXXHBDS-NEJDFSHRSA-N
MW654.99 g/mol
LogP6.38
Rot. Bonds20

About (2S,3S,9R)-9-[tert-butyl(diphenyl)silyl]oxy-3-(2-methoxyethoxymethoxy)-1-[(R)-(4-methylphenyl)sulfinyl]decan-2-ol

(2S,3S,9R)-9-[tert-butyl(diphenyl)silyl]oxy-3-(2-methoxyethoxymethoxy)-1-[(R)-(4-methylphenyl)sulfinyl]decan-2-ol (PubChem CID 11006823) has the molecular formula C37H54O6SSi and a molecular weight of 654.99 g/mol. Its IUPAC name is (2S,3S,9R)-9-[tert-butyl(diphenyl)silyl]oxy-3-(2-methoxyethoxymethoxy)-1-[(R)-(4-methylphenyl)sulfinyl]decan-2-ol.

Molecular Properties

Compound Name(2S,3S,9R)-9-[tert-butyl(diphenyl)silyl]oxy-3-(2-methoxyethoxymethoxy)-1-[(R)-(4-methylphenyl)sulfinyl]decan-2-ol
PubChem CID11006823
Molecular FormulaC37H54O6SSi
Molecular Weight654.99 g/mol
Exact Mass654.34
IUPAC Name(2S,3S,9R)-9-[tert-butyl(diphenyl)silyl]oxy-3-(2-methoxyethoxymethoxy)-1-[(R)-(4-methylphenyl)sulfinyl]decan-2-ol
SMILESCOCCOCO[C@@H](CCCCC[C@@H](C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H](O)C[S@@](=O)c1ccc(C)cc1
InChIInChI=1S/C37H54O6SSi/c1-30-22-24-32(25-23-30)44(39)28-35(38)36(42-29-41-27-26-40-6)21-15-7-10-16-31(2)43-45(37(3,4)5,33-17-11-8-12-18-33)34-19-13-9-14-20-34/h8-9,11-14,17-20,22-25,31,35-36,38H,7,10,15-16,21,26-29H2,1-6H3/t31-,35-,36+,44-/m1/s1
InChIKeyXPMPSYXDXXHBDS-NEJDFSHRSA-N
XLogP6.38
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.99
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,9R)-9-[tert-butyl(diphenyl)silyl]oxy-3-(2-methoxyethoxymethoxy)-1-[(R)-(4-methylphenyl)sulfinyl]decan-2-ol?
The IUPAC name of (2S,3S,9R)-9-[tert-butyl(diphenyl)silyl]oxy-3-(2-methoxyethoxymethoxy)-1-[(R)-(4-methylphenyl)sulfinyl]decan-2-ol (CID 11006823) is (2S,3S,9R)-9-[tert-butyl(diphenyl)silyl]oxy-3-(2-methoxyethoxymethoxy)-1-[(R)-(4-methylphenyl)sulfinyl]decan-2-ol.
What is the SMILES notation for (2S,3S,9R)-9-[tert-butyl(diphenyl)silyl]oxy-3-(2-methoxyethoxymethoxy)-1-[(R)-(4-methylphenyl)sulfinyl]decan-2-ol?
The canonical SMILES for (2S,3S,9R)-9-[tert-butyl(diphenyl)silyl]oxy-3-(2-methoxyethoxymethoxy)-1-[(R)-(4-methylphenyl)sulfinyl]decan-2-ol is COCCOCO[C@@H](CCCCC[C@@H](C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H](O)C[S@@](=O)c1ccc(C)cc1.
What is the InChIKey of (2S,3S,9R)-9-[tert-butyl(diphenyl)silyl]oxy-3-(2-methoxyethoxymethoxy)-1-[(R)-(4-methylphenyl)sulfinyl]decan-2-ol?
The InChIKey is XPMPSYXDXXHBDS-NEJDFSHRSA-N. The full InChI is InChI=1S/C37H54O6SSi/c1-30-22-24-32(25-23-30)44(39)28-35(38)36(42-29-41-27-26-40-6)21-15-7-10-16-31(2)43-45(37(3,4)5,33-17-11-8-12-18-33)34-19-13-9-14-20-34/h8-9,11-14,17-20,22-25,31,35-36,38H,7,10,15-16,21,26-29H2,1-6H3/t31-,35-,36+,44-/m1/s1.
What are the key properties of (2S,3S,9R)-9-[tert-butyl(diphenyl)silyl]oxy-3-(2-methoxyethoxymethoxy)-1-[(R)-(4-methylphenyl)sulfinyl]decan-2-ol?
(2S,3S,9R)-9-[tert-butyl(diphenyl)silyl]oxy-3-(2-methoxyethoxymethoxy)-1-[(R)-(4-methylphenyl)sulfinyl]decan-2-ol has a molecular weight of 654.99 g/mol, XLogP of 6.38, 20 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,9R)-9-[tert-butyl(diphenyl)silyl]oxy-3-(2-methoxyethoxymethoxy)-1-[(R)-(4-methylphenyl)sulfinyl]decan-2-ol is sourced from PubChem (CID 11006823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).