(5S)-5-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]thiolan-2-one

C25H32O3SSi — CID 10646783

IUPAC(5S)-5-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]thiolan-2-one
SMILESCC(C)(C)[Si](OC[C@H]1CC[C@H]([C@@H]2CCC(=O)S2)O1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H32O3SSi/c1-25(2,3)30(20-10-6-4-7-11-20,21-12-8-5-9-13-21)27-18-19-14-15-22(28-19)23-16-17-24(26)29-23/h4-13,19,22-23H,14-18H2,1-3H3/t19-,22-,23+/m1/s1
InChIKeyQVAULVSWCVXHII-PTUXOGIPSA-N
MW440.68 g/mol
LogP4.53
Rot. Bonds6

About (5S)-5-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]thiolan-2-one

(5S)-5-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]thiolan-2-one (PubChem CID 10646783) has the molecular formula C25H32O3SSi and a molecular weight of 440.68 g/mol. Its IUPAC name is (5S)-5-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]thiolan-2-one.

Molecular Properties

Compound Name(5S)-5-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]thiolan-2-one
PubChem CID10646783
Molecular FormulaC25H32O3SSi
Molecular Weight440.68 g/mol
Exact Mass440.18
IUPAC Name(5S)-5-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]thiolan-2-one
SMILESCC(C)(C)[Si](OC[C@H]1CC[C@H]([C@@H]2CCC(=O)S2)O1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H32O3SSi/c1-25(2,3)30(20-10-6-4-7-11-20,21-12-8-5-9-13-21)27-18-19-14-15-22(28-19)23-16-17-24(26)29-23/h4-13,19,22-23H,14-18H2,1-3H3/t19-,22-,23+/m1/s1
InChIKeyQVAULVSWCVXHII-PTUXOGIPSA-N
XLogP4.53
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.68
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze (5S)-5-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]thiolan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]thiolan-2-one?
The IUPAC name of (5S)-5-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]thiolan-2-one (CID 10646783) is (5S)-5-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]thiolan-2-one.
What is the SMILES notation for (5S)-5-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]thiolan-2-one?
The canonical SMILES for (5S)-5-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]thiolan-2-one is CC(C)(C)[Si](OC[C@H]1CC[C@H]([C@@H]2CCC(=O)S2)O1)(c1ccccc1)c1ccccc1.
What is the InChIKey of (5S)-5-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]thiolan-2-one?
The InChIKey is QVAULVSWCVXHII-PTUXOGIPSA-N. The full InChI is InChI=1S/C25H32O3SSi/c1-25(2,3)30(20-10-6-4-7-11-20,21-12-8-5-9-13-21)27-18-19-14-15-22(28-19)23-16-17-24(26)29-23/h4-13,19,22-23H,14-18H2,1-3H3/t19-,22-,23+/m1/s1.
What are the key properties of (5S)-5-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]thiolan-2-one?
(5S)-5-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]thiolan-2-one has a molecular weight of 440.68 g/mol, XLogP of 4.53, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]thiolan-2-one is sourced from PubChem (CID 10646783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).