(4R,5S)-3-[(2R,3S)-3-hydroxy-2-methyloct-7-ynoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one

C19H23NO4 — CID 102330382

IUPAC(4R,5S)-3-[(2R,3S)-3-hydroxy-2-methyloct-7-ynoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
SMILESC#CCCC[C@H](O)[C@@H](C)C(=O)N1C(=O)O[C@@H](c2ccccc2)[C@H]1C
InChIInChI=1S/C19H23NO4/c1-4-5-7-12-16(21)13(2)18(22)20-14(3)17(24-19(20)23)15-10-8-6-9-11-15/h1,6,8-11,13-14,16-17,21H,5,7,12H2,2-3H3/t13-,14-,16+,17-/m1/s1
InChIKeyKBHBIARNCJBRND-TXCZRRACSA-N
MW329.40 g/mol
LogP2.90
Rot. Bonds6

About (4R,5S)-3-[(2R,3S)-3-hydroxy-2-methyloct-7-ynoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one

(4R,5S)-3-[(2R,3S)-3-hydroxy-2-methyloct-7-ynoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one (PubChem CID 102330382) has the molecular formula C19H23NO4 and a molecular weight of 329.40 g/mol. Its IUPAC name is (4R,5S)-3-[(2R,3S)-3-hydroxy-2-methyloct-7-ynoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4R,5S)-3-[(2R,3S)-3-hydroxy-2-methyloct-7-ynoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
PubChem CID102330382
Molecular FormulaC19H23NO4
Molecular Weight329.40 g/mol
Exact Mass329.16
IUPAC Name(4R,5S)-3-[(2R,3S)-3-hydroxy-2-methyloct-7-ynoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
SMILESC#CCCC[C@H](O)[C@@H](C)C(=O)N1C(=O)O[C@@H](c2ccccc2)[C@H]1C
InChIInChI=1S/C19H23NO4/c1-4-5-7-12-16(21)13(2)18(22)20-14(3)17(24-19(20)23)15-10-8-6-9-11-15/h1,6,8-11,13-14,16-17,21H,5,7,12H2,2-3H3/t13-,14-,16+,17-/m1/s1
InChIKeyKBHBIARNCJBRND-TXCZRRACSA-N
XLogP2.90
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R,5S)-3-[(2R,3S)-3-hydroxy-2-methyloct-7-ynoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one?
The IUPAC name of (4R,5S)-3-[(2R,3S)-3-hydroxy-2-methyloct-7-ynoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one (CID 102330382) is (4R,5S)-3-[(2R,3S)-3-hydroxy-2-methyloct-7-ynoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4R,5S)-3-[(2R,3S)-3-hydroxy-2-methyloct-7-ynoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4R,5S)-3-[(2R,3S)-3-hydroxy-2-methyloct-7-ynoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one is C#CCCC[C@H](O)[C@@H](C)C(=O)N1C(=O)O[C@@H](c2ccccc2)[C@H]1C.
What is the InChIKey of (4R,5S)-3-[(2R,3S)-3-hydroxy-2-methyloct-7-ynoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one?
The InChIKey is KBHBIARNCJBRND-TXCZRRACSA-N. The full InChI is InChI=1S/C19H23NO4/c1-4-5-7-12-16(21)13(2)18(22)20-14(3)17(24-19(20)23)15-10-8-6-9-11-15/h1,6,8-11,13-14,16-17,21H,5,7,12H2,2-3H3/t13-,14-,16+,17-/m1/s1.
What are the key properties of (4R,5S)-3-[(2R,3S)-3-hydroxy-2-methyloct-7-ynoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one?
(4R,5S)-3-[(2R,3S)-3-hydroxy-2-methyloct-7-ynoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one has a molecular weight of 329.40 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-3-[(2R,3S)-3-hydroxy-2-methyloct-7-ynoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 102330382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).