(3S,4R,5R)-5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-4-(2-hydroxyethyl)-3-phenylsulfanyloxolan-2-one

C31H38O4SSi — CID 25032961

IUPAC(3S,4R,5R)-5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-4-(2-hydroxyethyl)-3-phenylsulfanyloxolan-2-one
SMILESCC(C)(C)[Si](OCCC[C@H]1OC(=O)[C@@H](Sc2ccccc2)[C@@H]1CCO)(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H38O4SSi/c1-31(2,3)37(25-16-9-5-10-17-25,26-18-11-6-12-19-26)34-23-13-20-28-27(21-22-32)29(30(33)35-28)36-24-14-7-4-8-15-24/h4-12,14-19,27-29,32H,13,20-23H2,1-3H3/t27-,28-,29+/m1/s1
InChIKeyTWGHIPPCEZNPSK-NLDZOOGBSA-N
MW534.79 g/mol
LogP5.43
Rot. Bonds11

About (3S,4R,5R)-5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-4-(2-hydroxyethyl)-3-phenylsulfanyloxolan-2-one

(3S,4R,5R)-5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-4-(2-hydroxyethyl)-3-phenylsulfanyloxolan-2-one (PubChem CID 25032961) has the molecular formula C31H38O4SSi and a molecular weight of 534.79 g/mol. Its IUPAC name is (3S,4R,5R)-5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-4-(2-hydroxyethyl)-3-phenylsulfanyloxolan-2-one.

Molecular Properties

Compound Name(3S,4R,5R)-5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-4-(2-hydroxyethyl)-3-phenylsulfanyloxolan-2-one
PubChem CID25032961
Molecular FormulaC31H38O4SSi
Molecular Weight534.79 g/mol
Exact Mass534.23
IUPAC Name(3S,4R,5R)-5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-4-(2-hydroxyethyl)-3-phenylsulfanyloxolan-2-one
SMILESCC(C)(C)[Si](OCCC[C@H]1OC(=O)[C@@H](Sc2ccccc2)[C@@H]1CCO)(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H38O4SSi/c1-31(2,3)37(25-16-9-5-10-17-25,26-18-11-6-12-19-26)34-23-13-20-28-27(21-22-32)29(30(33)35-28)36-24-14-7-4-8-15-24/h4-12,14-19,27-29,32H,13,20-23H2,1-3H3/t27-,28-,29+/m1/s1
InChIKeyTWGHIPPCEZNPSK-NLDZOOGBSA-N
XLogP5.43
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.79
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R)-5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-4-(2-hydroxyethyl)-3-phenylsulfanyloxolan-2-one?
The IUPAC name of (3S,4R,5R)-5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-4-(2-hydroxyethyl)-3-phenylsulfanyloxolan-2-one (CID 25032961) is (3S,4R,5R)-5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-4-(2-hydroxyethyl)-3-phenylsulfanyloxolan-2-one.
What is the SMILES notation for (3S,4R,5R)-5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-4-(2-hydroxyethyl)-3-phenylsulfanyloxolan-2-one?
The canonical SMILES for (3S,4R,5R)-5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-4-(2-hydroxyethyl)-3-phenylsulfanyloxolan-2-one is CC(C)(C)[Si](OCCC[C@H]1OC(=O)[C@@H](Sc2ccccc2)[C@@H]1CCO)(c1ccccc1)c1ccccc1.
What is the InChIKey of (3S,4R,5R)-5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-4-(2-hydroxyethyl)-3-phenylsulfanyloxolan-2-one?
The InChIKey is TWGHIPPCEZNPSK-NLDZOOGBSA-N. The full InChI is InChI=1S/C31H38O4SSi/c1-31(2,3)37(25-16-9-5-10-17-25,26-18-11-6-12-19-26)34-23-13-20-28-27(21-22-32)29(30(33)35-28)36-24-14-7-4-8-15-24/h4-12,14-19,27-29,32H,13,20-23H2,1-3H3/t27-,28-,29+/m1/s1.
What are the key properties of (3S,4R,5R)-5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-4-(2-hydroxyethyl)-3-phenylsulfanyloxolan-2-one?
(3S,4R,5R)-5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-4-(2-hydroxyethyl)-3-phenylsulfanyloxolan-2-one has a molecular weight of 534.79 g/mol, XLogP of 5.43, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R)-5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-4-(2-hydroxyethyl)-3-phenylsulfanyloxolan-2-one is sourced from PubChem (CID 25032961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).