(2R,3R)-5,7-ditert-butyl-2,3-diphenyl-2,3-dihydro-1,4-benzoxathiine

C28H32OS — CID 102022126

IUPAC(2R,3R)-5,7-ditert-butyl-2,3-diphenyl-2,3-dihydro-1,4-benzoxathiine
SMILESCC(C)(C)c1cc2c(c(C(C)(C)C)c1)S[C@H](c1ccccc1)[C@@H](c1ccccc1)O2
InChIInChI=1S/C28H32OS/c1-27(2,3)21-17-22(28(4,5)6)26-23(18-21)29-24(19-13-9-7-10-14-19)25(30-26)20-15-11-8-12-16-20/h7-18,24-25H,1-6H3/t24-,25-/m1/s1
InChIKeyZAJCDHXUYMTNGT-JWQCQUIFSA-N
MW416.63 g/mol
LogP8.25
Rot. Bonds2

About (2R,3R)-5,7-ditert-butyl-2,3-diphenyl-2,3-dihydro-1,4-benzoxathiine

(2R,3R)-5,7-ditert-butyl-2,3-diphenyl-2,3-dihydro-1,4-benzoxathiine (PubChem CID 102022126) has the molecular formula C28H32OS and a molecular weight of 416.63 g/mol. Its IUPAC name is (2R,3R)-5,7-ditert-butyl-2,3-diphenyl-2,3-dihydro-1,4-benzoxathiine.

Molecular Properties

Compound Name(2R,3R)-5,7-ditert-butyl-2,3-diphenyl-2,3-dihydro-1,4-benzoxathiine
PubChem CID102022126
Molecular FormulaC28H32OS
Molecular Weight416.63 g/mol
Exact Mass416.22
IUPAC Name(2R,3R)-5,7-ditert-butyl-2,3-diphenyl-2,3-dihydro-1,4-benzoxathiine
SMILESCC(C)(C)c1cc2c(c(C(C)(C)C)c1)S[C@H](c1ccccc1)[C@@H](c1ccccc1)O2
InChIInChI=1S/C28H32OS/c1-27(2,3)21-17-22(28(4,5)6)26-23(18-21)29-24(19-13-9-7-10-14-19)25(30-26)20-15-11-8-12-16-20/h7-18,24-25H,1-6H3/t24-,25-/m1/s1
InChIKeyZAJCDHXUYMTNGT-JWQCQUIFSA-N
XLogP8.25
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.63
LogP ≤ 58.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-5,7-ditert-butyl-2,3-diphenyl-2,3-dihydro-1,4-benzoxathiine?
The IUPAC name of (2R,3R)-5,7-ditert-butyl-2,3-diphenyl-2,3-dihydro-1,4-benzoxathiine (CID 102022126) is (2R,3R)-5,7-ditert-butyl-2,3-diphenyl-2,3-dihydro-1,4-benzoxathiine.
What is the SMILES notation for (2R,3R)-5,7-ditert-butyl-2,3-diphenyl-2,3-dihydro-1,4-benzoxathiine?
The canonical SMILES for (2R,3R)-5,7-ditert-butyl-2,3-diphenyl-2,3-dihydro-1,4-benzoxathiine is CC(C)(C)c1cc2c(c(C(C)(C)C)c1)S[C@H](c1ccccc1)[C@@H](c1ccccc1)O2.
What is the InChIKey of (2R,3R)-5,7-ditert-butyl-2,3-diphenyl-2,3-dihydro-1,4-benzoxathiine?
The InChIKey is ZAJCDHXUYMTNGT-JWQCQUIFSA-N. The full InChI is InChI=1S/C28H32OS/c1-27(2,3)21-17-22(28(4,5)6)26-23(18-21)29-24(19-13-9-7-10-14-19)25(30-26)20-15-11-8-12-16-20/h7-18,24-25H,1-6H3/t24-,25-/m1/s1.
What are the key properties of (2R,3R)-5,7-ditert-butyl-2,3-diphenyl-2,3-dihydro-1,4-benzoxathiine?
(2R,3R)-5,7-ditert-butyl-2,3-diphenyl-2,3-dihydro-1,4-benzoxathiine has a molecular weight of 416.63 g/mol, XLogP of 8.25, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-5,7-ditert-butyl-2,3-diphenyl-2,3-dihydro-1,4-benzoxathiine is sourced from PubChem (CID 102022126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).