tert-butyl (2R,3R)-3-[bis(phenylsulfanyl)methyl]oxolane-2-carboxylate

C22H26O3S2 — CID 11101493

IUPACtert-butyl (2R,3R)-3-[bis(phenylsulfanyl)methyl]oxolane-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1OCC[C@H]1C(Sc1ccccc1)Sc1ccccc1
InChIInChI=1S/C22H26O3S2/c1-22(2,3)25-20(23)19-18(14-15-24-19)21(26-16-10-6-4-7-11-16)27-17-12-8-5-9-13-17/h4-13,18-19,21H,14-15H2,1-3H3/t18-,19-/m1/s1
InChIKeyJRFIHMCLLOLVCP-RTBURBONSA-N
MW402.58 g/mol
LogP5.64
Rot. Bonds6

About tert-butyl (2R,3R)-3-[bis(phenylsulfanyl)methyl]oxolane-2-carboxylate

tert-butyl (2R,3R)-3-[bis(phenylsulfanyl)methyl]oxolane-2-carboxylate (PubChem CID 11101493) has the molecular formula C22H26O3S2 and a molecular weight of 402.58 g/mol. Its IUPAC name is tert-butyl (2R,3R)-3-[bis(phenylsulfanyl)methyl]oxolane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,3R)-3-[bis(phenylsulfanyl)methyl]oxolane-2-carboxylate
PubChem CID11101493
Molecular FormulaC22H26O3S2
Molecular Weight402.58 g/mol
Exact Mass402.13
IUPAC Nametert-butyl (2R,3R)-3-[bis(phenylsulfanyl)methyl]oxolane-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1OCC[C@H]1C(Sc1ccccc1)Sc1ccccc1
InChIInChI=1S/C22H26O3S2/c1-22(2,3)25-20(23)19-18(14-15-24-19)21(26-16-10-6-4-7-11-16)27-17-12-8-5-9-13-17/h4-13,18-19,21H,14-15H2,1-3H3/t18-,19-/m1/s1
InChIKeyJRFIHMCLLOLVCP-RTBURBONSA-N
XLogP5.64
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.58
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3R)-3-[bis(phenylsulfanyl)methyl]oxolane-2-carboxylate?
The IUPAC name of tert-butyl (2R,3R)-3-[bis(phenylsulfanyl)methyl]oxolane-2-carboxylate (CID 11101493) is tert-butyl (2R,3R)-3-[bis(phenylsulfanyl)methyl]oxolane-2-carboxylate.
What is the SMILES notation for tert-butyl (2R,3R)-3-[bis(phenylsulfanyl)methyl]oxolane-2-carboxylate?
The canonical SMILES for tert-butyl (2R,3R)-3-[bis(phenylsulfanyl)methyl]oxolane-2-carboxylate is CC(C)(C)OC(=O)[C@@H]1OCC[C@H]1C(Sc1ccccc1)Sc1ccccc1.
What is the InChIKey of tert-butyl (2R,3R)-3-[bis(phenylsulfanyl)methyl]oxolane-2-carboxylate?
The InChIKey is JRFIHMCLLOLVCP-RTBURBONSA-N. The full InChI is InChI=1S/C22H26O3S2/c1-22(2,3)25-20(23)19-18(14-15-24-19)21(26-16-10-6-4-7-11-16)27-17-12-8-5-9-13-17/h4-13,18-19,21H,14-15H2,1-3H3/t18-,19-/m1/s1.
What are the key properties of tert-butyl (2R,3R)-3-[bis(phenylsulfanyl)methyl]oxolane-2-carboxylate?
tert-butyl (2R,3R)-3-[bis(phenylsulfanyl)methyl]oxolane-2-carboxylate has a molecular weight of 402.58 g/mol, XLogP of 5.64, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3R)-3-[bis(phenylsulfanyl)methyl]oxolane-2-carboxylate is sourced from PubChem (CID 11101493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).