(4S)-4-tert-butyl-3-[(1S,2R,4S,6R)-6-butyl-2-hydroxy-2-methyl-4-phenylcyclohexanecarbonyl]-1,3-oxazolidin-2-one

C25H37NO4 — CID 101183129

IUPAC(4S)-4-tert-butyl-3-[(1S,2R,4S,6R)-6-butyl-2-hydroxy-2-methyl-4-phenylcyclohexanecarbonyl]-1,3-oxazolidin-2-one
SMILESCCCC[C@@H]1C[C@H](c2ccccc2)C[C@@](C)(O)[C@H]1C(=O)N1C(=O)OC[C@@H]1C(C)(C)C
InChIInChI=1S/C25H37NO4/c1-6-7-11-18-14-19(17-12-9-8-10-13-17)15-25(5,29)21(18)22(27)26-20(24(2,3)4)16-30-23(26)28/h8-10,12-13,18-21,29H,6-7,11,14-16H2,1-5H3/t18-,19+,20-,21-,25-/m1/s1
InChIKeyQJVQFTRDRZNOGQ-QNFRPBLGSA-N
MW415.57 g/mol
LogP5.13
Rot. Bonds5

About (4S)-4-tert-butyl-3-[(1S,2R,4S,6R)-6-butyl-2-hydroxy-2-methyl-4-phenylcyclohexanecarbonyl]-1,3-oxazolidin-2-one

(4S)-4-tert-butyl-3-[(1S,2R,4S,6R)-6-butyl-2-hydroxy-2-methyl-4-phenylcyclohexanecarbonyl]-1,3-oxazolidin-2-one (PubChem CID 101183129) has the molecular formula C25H37NO4 and a molecular weight of 415.57 g/mol. Its IUPAC name is (4S)-4-tert-butyl-3-[(1S,2R,4S,6R)-6-butyl-2-hydroxy-2-methyl-4-phenylcyclohexanecarbonyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-4-tert-butyl-3-[(1S,2R,4S,6R)-6-butyl-2-hydroxy-2-methyl-4-phenylcyclohexanecarbonyl]-1,3-oxazolidin-2-one
PubChem CID101183129
Molecular FormulaC25H37NO4
Molecular Weight415.57 g/mol
Exact Mass415.27
IUPAC Name(4S)-4-tert-butyl-3-[(1S,2R,4S,6R)-6-butyl-2-hydroxy-2-methyl-4-phenylcyclohexanecarbonyl]-1,3-oxazolidin-2-one
SMILESCCCC[C@@H]1C[C@H](c2ccccc2)C[C@@](C)(O)[C@H]1C(=O)N1C(=O)OC[C@@H]1C(C)(C)C
InChIInChI=1S/C25H37NO4/c1-6-7-11-18-14-19(17-12-9-8-10-13-17)15-25(5,29)21(18)22(27)26-20(24(2,3)4)16-30-23(26)28/h8-10,12-13,18-21,29H,6-7,11,14-16H2,1-5H3/t18-,19+,20-,21-,25-/m1/s1
InChIKeyQJVQFTRDRZNOGQ-QNFRPBLGSA-N
XLogP5.13
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.57
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4S)-4-tert-butyl-3-[(1S,2R,4S,6R)-6-butyl-2-hydroxy-2-methyl-4-phenylcyclohexanecarbonyl]-1,3-oxazolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-tert-butyl-3-[(1S,2R,4S,6R)-6-butyl-2-hydroxy-2-methyl-4-phenylcyclohexanecarbonyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-4-tert-butyl-3-[(1S,2R,4S,6R)-6-butyl-2-hydroxy-2-methyl-4-phenylcyclohexanecarbonyl]-1,3-oxazolidin-2-one (CID 101183129) is (4S)-4-tert-butyl-3-[(1S,2R,4S,6R)-6-butyl-2-hydroxy-2-methyl-4-phenylcyclohexanecarbonyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-4-tert-butyl-3-[(1S,2R,4S,6R)-6-butyl-2-hydroxy-2-methyl-4-phenylcyclohexanecarbonyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-4-tert-butyl-3-[(1S,2R,4S,6R)-6-butyl-2-hydroxy-2-methyl-4-phenylcyclohexanecarbonyl]-1,3-oxazolidin-2-one is CCCC[C@@H]1C[C@H](c2ccccc2)C[C@@](C)(O)[C@H]1C(=O)N1C(=O)OC[C@@H]1C(C)(C)C.
What is the InChIKey of (4S)-4-tert-butyl-3-[(1S,2R,4S,6R)-6-butyl-2-hydroxy-2-methyl-4-phenylcyclohexanecarbonyl]-1,3-oxazolidin-2-one?
The InChIKey is QJVQFTRDRZNOGQ-QNFRPBLGSA-N. The full InChI is InChI=1S/C25H37NO4/c1-6-7-11-18-14-19(17-12-9-8-10-13-17)15-25(5,29)21(18)22(27)26-20(24(2,3)4)16-30-23(26)28/h8-10,12-13,18-21,29H,6-7,11,14-16H2,1-5H3/t18-,19+,20-,21-,25-/m1/s1.
What are the key properties of (4S)-4-tert-butyl-3-[(1S,2R,4S,6R)-6-butyl-2-hydroxy-2-methyl-4-phenylcyclohexanecarbonyl]-1,3-oxazolidin-2-one?
(4S)-4-tert-butyl-3-[(1S,2R,4S,6R)-6-butyl-2-hydroxy-2-methyl-4-phenylcyclohexanecarbonyl]-1,3-oxazolidin-2-one has a molecular weight of 415.57 g/mol, XLogP of 5.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-tert-butyl-3-[(1S,2R,4S,6R)-6-butyl-2-hydroxy-2-methyl-4-phenylcyclohexanecarbonyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 101183129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).