(4R,6R)-4-hydroxy-4-methyl-6-[(1,4,5-triphenylimidazol-2-yl)sulfanylmethyl]oxan-2-one;(4S,6R)-4-hydroxy-4-methyl-6-[(1,4,5-triphenylimidazol-2-yl)sulfanylmethyl]oxan-2-one

C56H52N4O6S2 — CID 56659088

IUPAC(4R,6R)-4-hydroxy-4-methyl-6-[(1,4,5-triphenylimidazol-2-yl)sulfanylmethyl]oxan-2-one;(4S,6R)-4-hydroxy-4-methyl-6-[(1,4,5-triphenylimidazol-2-yl)sulfanylmethyl]oxan-2-one
SMILESC[C@@]1(O)CC(=O)O[C@@H](CSc2nc(-c3ccccc3)c(-c3ccccc3)n2-c2ccccc2)C1.C[C@]1(O)CC(=O)O[C@@H](CSc2nc(-c3ccccc3)c(-c3ccccc3)n2-c2ccccc2)C1
InChIInChI=1S/2C28H26N2O3S/c2*1-28(32)17-23(33-24(31)18-28)19-34-27-29-25(20-11-5-2-6-12-20)26(21-13-7-3-8-14-21)30(27)22-15-9-4-10-16-22/h2*2-16,23,32H,17-19H2,1H3/t23-,28+;23-,28-/m11/s1
InChIKeyQMSIEPWQQFKOOJ-AILPMTMLSA-N
MW941.19 g/mol
LogP11.51
Rot. Bonds12

About (4R,6R)-4-hydroxy-4-methyl-6-[(1,4,5-triphenylimidazol-2-yl)sulfanylmethyl]oxan-2-one;(4S,6R)-4-hydroxy-4-methyl-6-[(1,4,5-triphenylimidazol-2-yl)sulfanylmethyl]oxan-2-one

(4R,6R)-4-hydroxy-4-methyl-6-[(1,4,5-triphenylimidazol-2-yl)sulfanylmethyl]oxan-2-one;(4S,6R)-4-hydroxy-4-methyl-6-[(1,4,5-triphenylimidazol-2-yl)sulfanylmethyl]oxan-2-one (PubChem CID 56659088) has the molecular formula C56H52N4O6S2 and a molecular weight of 941.19 g/mol. Its IUPAC name is (4R,6R)-4-hydroxy-4-methyl-6-[(1,4,5-triphenylimidazol-2-yl)sulfanylmethyl]oxan-2-one;(4S,6R)-4-hydroxy-4-methyl-6-[(1,4,5-triphenylimidazol-2-yl)sulfanylmethyl]oxan-2-one.

Molecular Properties

Compound Name(4R,6R)-4-hydroxy-4-methyl-6-[(1,4,5-triphenylimidazol-2-yl)sulfanylmethyl]oxan-2-one;(4S,6R)-4-hydroxy-4-methyl-6-[(1,4,5-triphenylimidazol-2-yl)sulfanylmethyl]oxan-2-one
PubChem CID56659088
Molecular FormulaC56H52N4O6S2
Molecular Weight941.19 g/mol
Exact Mass940.33
IUPAC Name(4R,6R)-4-hydroxy-4-methyl-6-[(1,4,5-triphenylimidazol-2-yl)sulfanylmethyl]oxan-2-one;(4S,6R)-4-hydroxy-4-methyl-6-[(1,4,5-triphenylimidazol-2-yl)sulfanylmethyl]oxan-2-one
SMILESC[C@@]1(O)CC(=O)O[C@@H](CSc2nc(-c3ccccc3)c(-c3ccccc3)n2-c2ccccc2)C1.C[C@]1(O)CC(=O)O[C@@H](CSc2nc(-c3ccccc3)c(-c3ccccc3)n2-c2ccccc2)C1
InChIInChI=1S/2C28H26N2O3S/c2*1-28(32)17-23(33-24(31)18-28)19-34-27-29-25(20-11-5-2-6-12-20)26(21-13-7-3-8-14-21)30(27)22-15-9-4-10-16-22/h2*2-16,23,32H,17-19H2,1H3/t23-,28+;23-,28-/m11/s1
InChIKeyQMSIEPWQQFKOOJ-AILPMTMLSA-N
XLogP11.51
TPSA128.70 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500941.19
LogP ≤ 511.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze (4R,6R)-4-hydroxy-4-methyl-6-[(1,4,5-triphenylimidazol-2-yl)sulfanylmethyl]oxan-2-one;(4S,6R)-4-hydroxy-4-methyl-6-[(1,4,5-triphenylimidazol-2-yl)sulfanylmethyl]oxan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,6R)-4-hydroxy-4-methyl-6-[(1,4,5-triphenylimidazol-2-yl)sulfanylmethyl]oxan-2-one;(4S,6R)-4-hydroxy-4-methyl-6-[(1,4,5-triphenylimidazol-2-yl)sulfanylmethyl]oxan-2-one?
The IUPAC name of (4R,6R)-4-hydroxy-4-methyl-6-[(1,4,5-triphenylimidazol-2-yl)sulfanylmethyl]oxan-2-one;(4S,6R)-4-hydroxy-4-methyl-6-[(1,4,5-triphenylimidazol-2-yl)sulfanylmethyl]oxan-2-one (CID 56659088) is (4R,6R)-4-hydroxy-4-methyl-6-[(1,4,5-triphenylimidazol-2-yl)sulfanylmethyl]oxan-2-one;(4S,6R)-4-hydroxy-4-methyl-6-[(1,4,5-triphenylimidazol-2-yl)sulfanylmethyl]oxan-2-one.
What is the SMILES notation for (4R,6R)-4-hydroxy-4-methyl-6-[(1,4,5-triphenylimidazol-2-yl)sulfanylmethyl]oxan-2-one;(4S,6R)-4-hydroxy-4-methyl-6-[(1,4,5-triphenylimidazol-2-yl)sulfanylmethyl]oxan-2-one?
The canonical SMILES for (4R,6R)-4-hydroxy-4-methyl-6-[(1,4,5-triphenylimidazol-2-yl)sulfanylmethyl]oxan-2-one;(4S,6R)-4-hydroxy-4-methyl-6-[(1,4,5-triphenylimidazol-2-yl)sulfanylmethyl]oxan-2-one is C[C@@]1(O)CC(=O)O[C@@H](CSc2nc(-c3ccccc3)c(-c3ccccc3)n2-c2ccccc2)C1.C[C@]1(O)CC(=O)O[C@@H](CSc2nc(-c3ccccc3)c(-c3ccccc3)n2-c2ccccc2)C1.
What is the InChIKey of (4R,6R)-4-hydroxy-4-methyl-6-[(1,4,5-triphenylimidazol-2-yl)sulfanylmethyl]oxan-2-one;(4S,6R)-4-hydroxy-4-methyl-6-[(1,4,5-triphenylimidazol-2-yl)sulfanylmethyl]oxan-2-one?
The InChIKey is QMSIEPWQQFKOOJ-AILPMTMLSA-N. The full InChI is InChI=1S/2C28H26N2O3S/c2*1-28(32)17-23(33-24(31)18-28)19-34-27-29-25(20-11-5-2-6-12-20)26(21-13-7-3-8-14-21)30(27)22-15-9-4-10-16-22/h2*2-16,23,32H,17-19H2,1H3/t23-,28+;23-,28-/m11/s1.
What are the key properties of (4R,6R)-4-hydroxy-4-methyl-6-[(1,4,5-triphenylimidazol-2-yl)sulfanylmethyl]oxan-2-one;(4S,6R)-4-hydroxy-4-methyl-6-[(1,4,5-triphenylimidazol-2-yl)sulfanylmethyl]oxan-2-one?
(4R,6R)-4-hydroxy-4-methyl-6-[(1,4,5-triphenylimidazol-2-yl)sulfanylmethyl]oxan-2-one;(4S,6R)-4-hydroxy-4-methyl-6-[(1,4,5-triphenylimidazol-2-yl)sulfanylmethyl]oxan-2-one has a molecular weight of 941.19 g/mol, XLogP of 11.51, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6R)-4-hydroxy-4-methyl-6-[(1,4,5-triphenylimidazol-2-yl)sulfanylmethyl]oxan-2-one;(4S,6R)-4-hydroxy-4-methyl-6-[(1,4,5-triphenylimidazol-2-yl)sulfanylmethyl]oxan-2-one is sourced from PubChem (CID 56659088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).