(4R,5S)-3-[(2R,3S)-3-hydroxy-5-(methoxymethoxy)-2-[(E)-2-phenylethenyl]pentanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one

C25H29NO6 — CID 10478353

IUPAC(4R,5S)-3-[(2R,3S)-3-hydroxy-5-(methoxymethoxy)-2-[(E)-2-phenylethenyl]pentanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
SMILESCOCOCC[C@H](O)[C@@H](/C=C/c1ccccc1)C(=O)N1C(=O)O[C@@H](c2ccccc2)[C@H]1C
InChIInChI=1S/C25H29NO6/c1-18-23(20-11-7-4-8-12-20)32-25(29)26(18)24(28)21(22(27)15-16-31-17-30-2)14-13-19-9-5-3-6-10-19/h3-14,18,21-23,27H,15-17H2,1-2H3/b14-13+/t18-,21-,22+,23-/m1/s1
InChIKeyQRLPXMTYQGJNIS-HWXUPALISA-N
MW439.51 g/mol
LogP3.80
Rot. Bonds10

About (4R,5S)-3-[(2R,3S)-3-hydroxy-5-(methoxymethoxy)-2-[(E)-2-phenylethenyl]pentanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one

(4R,5S)-3-[(2R,3S)-3-hydroxy-5-(methoxymethoxy)-2-[(E)-2-phenylethenyl]pentanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one (PubChem CID 10478353) has the molecular formula C25H29NO6 and a molecular weight of 439.51 g/mol. Its IUPAC name is (4R,5S)-3-[(2R,3S)-3-hydroxy-5-(methoxymethoxy)-2-[(E)-2-phenylethenyl]pentanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4R,5S)-3-[(2R,3S)-3-hydroxy-5-(methoxymethoxy)-2-[(E)-2-phenylethenyl]pentanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
PubChem CID10478353
Molecular FormulaC25H29NO6
Molecular Weight439.51 g/mol
Exact Mass439.20
IUPAC Name(4R,5S)-3-[(2R,3S)-3-hydroxy-5-(methoxymethoxy)-2-[(E)-2-phenylethenyl]pentanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
SMILESCOCOCC[C@H](O)[C@@H](/C=C/c1ccccc1)C(=O)N1C(=O)O[C@@H](c2ccccc2)[C@H]1C
InChIInChI=1S/C25H29NO6/c1-18-23(20-11-7-4-8-12-20)32-25(29)26(18)24(28)21(22(27)15-16-31-17-30-2)14-13-19-9-5-3-6-10-19/h3-14,18,21-23,27H,15-17H2,1-2H3/b14-13+/t18-,21-,22+,23-/m1/s1
InChIKeyQRLPXMTYQGJNIS-HWXUPALISA-N
XLogP3.80
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R,5S)-3-[(2R,3S)-3-hydroxy-5-(methoxymethoxy)-2-[(E)-2-phenylethenyl]pentanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one?
The IUPAC name of (4R,5S)-3-[(2R,3S)-3-hydroxy-5-(methoxymethoxy)-2-[(E)-2-phenylethenyl]pentanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one (CID 10478353) is (4R,5S)-3-[(2R,3S)-3-hydroxy-5-(methoxymethoxy)-2-[(E)-2-phenylethenyl]pentanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4R,5S)-3-[(2R,3S)-3-hydroxy-5-(methoxymethoxy)-2-[(E)-2-phenylethenyl]pentanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4R,5S)-3-[(2R,3S)-3-hydroxy-5-(methoxymethoxy)-2-[(E)-2-phenylethenyl]pentanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one is COCOCC[C@H](O)[C@@H](/C=C/c1ccccc1)C(=O)N1C(=O)O[C@@H](c2ccccc2)[C@H]1C.
What is the InChIKey of (4R,5S)-3-[(2R,3S)-3-hydroxy-5-(methoxymethoxy)-2-[(E)-2-phenylethenyl]pentanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one?
The InChIKey is QRLPXMTYQGJNIS-HWXUPALISA-N. The full InChI is InChI=1S/C25H29NO6/c1-18-23(20-11-7-4-8-12-20)32-25(29)26(18)24(28)21(22(27)15-16-31-17-30-2)14-13-19-9-5-3-6-10-19/h3-14,18,21-23,27H,15-17H2,1-2H3/b14-13+/t18-,21-,22+,23-/m1/s1.
What are the key properties of (4R,5S)-3-[(2R,3S)-3-hydroxy-5-(methoxymethoxy)-2-[(E)-2-phenylethenyl]pentanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one?
(4R,5S)-3-[(2R,3S)-3-hydroxy-5-(methoxymethoxy)-2-[(E)-2-phenylethenyl]pentanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one has a molecular weight of 439.51 g/mol, XLogP of 3.80, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-3-[(2R,3S)-3-hydroxy-5-(methoxymethoxy)-2-[(E)-2-phenylethenyl]pentanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 10478353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).