(2S,4S,5R)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-5-hydroxy-2,4,6-trimethylheptane-1,3-dione

C20H27NO5 — CID 11810546

IUPAC(2S,4S,5R)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-5-hydroxy-2,4,6-trimethylheptane-1,3-dione
SMILESCC(C)[C@@H](O)[C@H](C)C(=O)[C@H](C)C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1
InChIInChI=1S/C20H27NO5/c1-12(2)17(22)13(3)18(23)14(4)19(24)21-16(11-26-20(21)25)10-15-8-6-5-7-9-15/h5-9,12-14,16-17,22H,10-11H2,1-4H3/t13-,14-,16-,17+/m0/s1
InChIKeySTKSPHCXLWQTNX-NXNVCVFFSA-N
MW361.44 g/mol
LogP2.43
Rot. Bonds7

About (2S,4S,5R)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-5-hydroxy-2,4,6-trimethylheptane-1,3-dione

(2S,4S,5R)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-5-hydroxy-2,4,6-trimethylheptane-1,3-dione (PubChem CID 11810546) has the molecular formula C20H27NO5 and a molecular weight of 361.44 g/mol. Its IUPAC name is (2S,4S,5R)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-5-hydroxy-2,4,6-trimethylheptane-1,3-dione.

Molecular Properties

Compound Name(2S,4S,5R)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-5-hydroxy-2,4,6-trimethylheptane-1,3-dione
PubChem CID11810546
Molecular FormulaC20H27NO5
Molecular Weight361.44 g/mol
Exact Mass361.19
IUPAC Name(2S,4S,5R)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-5-hydroxy-2,4,6-trimethylheptane-1,3-dione
SMILESCC(C)[C@@H](O)[C@H](C)C(=O)[C@H](C)C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1
InChIInChI=1S/C20H27NO5/c1-12(2)17(22)13(3)18(23)14(4)19(24)21-16(11-26-20(21)25)10-15-8-6-5-7-9-15/h5-9,12-14,16-17,22H,10-11H2,1-4H3/t13-,14-,16-,17+/m0/s1
InChIKeySTKSPHCXLWQTNX-NXNVCVFFSA-N
XLogP2.43
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4S,5R)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-5-hydroxy-2,4,6-trimethylheptane-1,3-dione?
The IUPAC name of (2S,4S,5R)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-5-hydroxy-2,4,6-trimethylheptane-1,3-dione (CID 11810546) is (2S,4S,5R)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-5-hydroxy-2,4,6-trimethylheptane-1,3-dione.
What is the SMILES notation for (2S,4S,5R)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-5-hydroxy-2,4,6-trimethylheptane-1,3-dione?
The canonical SMILES for (2S,4S,5R)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-5-hydroxy-2,4,6-trimethylheptane-1,3-dione is CC(C)[C@@H](O)[C@H](C)C(=O)[C@H](C)C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1.
What is the InChIKey of (2S,4S,5R)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-5-hydroxy-2,4,6-trimethylheptane-1,3-dione?
The InChIKey is STKSPHCXLWQTNX-NXNVCVFFSA-N. The full InChI is InChI=1S/C20H27NO5/c1-12(2)17(22)13(3)18(23)14(4)19(24)21-16(11-26-20(21)25)10-15-8-6-5-7-9-15/h5-9,12-14,16-17,22H,10-11H2,1-4H3/t13-,14-,16-,17+/m0/s1.
What are the key properties of (2S,4S,5R)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-5-hydroxy-2,4,6-trimethylheptane-1,3-dione?
(2S,4S,5R)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-5-hydroxy-2,4,6-trimethylheptane-1,3-dione has a molecular weight of 361.44 g/mol, XLogP of 2.43, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5R)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-5-hydroxy-2,4,6-trimethylheptane-1,3-dione is sourced from PubChem (CID 11810546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).