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

C22H31NO4 — CID 101183128

IUPAC(4S)-4-tert-butyl-3-[(1S,2R,4S,6R)-2-hydroxy-2,4-dimethyl-6-phenylcyclohexanecarbonyl]-1,3-oxazolidin-2-one
SMILESC[C@H]1C[C@@H](c2ccccc2)[C@H](C(=O)N2C(=O)OC[C@@H]2C(C)(C)C)[C@](C)(O)C1
InChIInChI=1S/C22H31NO4/c1-14-11-16(15-9-7-6-8-10-15)18(22(5,26)12-14)19(24)23-17(21(2,3)4)13-27-20(23)25/h6-10,14,16-18,26H,11-13H2,1-5H3/t14-,16-,17+,18+,22+/m0/s1
InChIKeyNRRMWWCDOSVBDC-XJYKWNPCSA-N
MW373.49 g/mol
LogP3.96
Rot. Bonds2

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

(4S)-4-tert-butyl-3-[(1S,2R,4S,6R)-2-hydroxy-2,4-dimethyl-6-phenylcyclohexanecarbonyl]-1,3-oxazolidin-2-one (PubChem CID 101183128) has the molecular formula C22H31NO4 and a molecular weight of 373.49 g/mol. Its IUPAC name is (4S)-4-tert-butyl-3-[(1S,2R,4S,6R)-2-hydroxy-2,4-dimethyl-6-phenylcyclohexanecarbonyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-4-tert-butyl-3-[(1S,2R,4S,6R)-2-hydroxy-2,4-dimethyl-6-phenylcyclohexanecarbonyl]-1,3-oxazolidin-2-one
PubChem CID101183128
Molecular FormulaC22H31NO4
Molecular Weight373.49 g/mol
Exact Mass373.23
IUPAC Name(4S)-4-tert-butyl-3-[(1S,2R,4S,6R)-2-hydroxy-2,4-dimethyl-6-phenylcyclohexanecarbonyl]-1,3-oxazolidin-2-one
SMILESC[C@H]1C[C@@H](c2ccccc2)[C@H](C(=O)N2C(=O)OC[C@@H]2C(C)(C)C)[C@](C)(O)C1
InChIInChI=1S/C22H31NO4/c1-14-11-16(15-9-7-6-8-10-15)18(22(5,26)12-14)19(24)23-17(21(2,3)4)13-27-20(23)25/h6-10,14,16-18,26H,11-13H2,1-5H3/t14-,16-,17+,18+,22+/m0/s1
InChIKeyNRRMWWCDOSVBDC-XJYKWNPCSA-N
XLogP3.96
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.49
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-tert-butyl-3-[(1S,2R,4S,6R)-2-hydroxy-2,4-dimethyl-6-phenylcyclohexanecarbonyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-4-tert-butyl-3-[(1S,2R,4S,6R)-2-hydroxy-2,4-dimethyl-6-phenylcyclohexanecarbonyl]-1,3-oxazolidin-2-one (CID 101183128) is (4S)-4-tert-butyl-3-[(1S,2R,4S,6R)-2-hydroxy-2,4-dimethyl-6-phenylcyclohexanecarbonyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-4-tert-butyl-3-[(1S,2R,4S,6R)-2-hydroxy-2,4-dimethyl-6-phenylcyclohexanecarbonyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-4-tert-butyl-3-[(1S,2R,4S,6R)-2-hydroxy-2,4-dimethyl-6-phenylcyclohexanecarbonyl]-1,3-oxazolidin-2-one is C[C@H]1C[C@@H](c2ccccc2)[C@H](C(=O)N2C(=O)OC[C@@H]2C(C)(C)C)[C@](C)(O)C1.
What is the InChIKey of (4S)-4-tert-butyl-3-[(1S,2R,4S,6R)-2-hydroxy-2,4-dimethyl-6-phenylcyclohexanecarbonyl]-1,3-oxazolidin-2-one?
The InChIKey is NRRMWWCDOSVBDC-XJYKWNPCSA-N. The full InChI is InChI=1S/C22H31NO4/c1-14-11-16(15-9-7-6-8-10-15)18(22(5,26)12-14)19(24)23-17(21(2,3)4)13-27-20(23)25/h6-10,14,16-18,26H,11-13H2,1-5H3/t14-,16-,17+,18+,22+/m0/s1.
What are the key properties of (4S)-4-tert-butyl-3-[(1S,2R,4S,6R)-2-hydroxy-2,4-dimethyl-6-phenylcyclohexanecarbonyl]-1,3-oxazolidin-2-one?
(4S)-4-tert-butyl-3-[(1S,2R,4S,6R)-2-hydroxy-2,4-dimethyl-6-phenylcyclohexanecarbonyl]-1,3-oxazolidin-2-one has a molecular weight of 373.49 g/mol, XLogP of 3.96, 2 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)-2-hydroxy-2,4-dimethyl-6-phenylcyclohexanecarbonyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 101183128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).