(4S)-3-[(3R)-3-hydroxyoctanoyl]-4-[(4-hydroxyphenyl)methyl]-1,3-oxazolidin-2-one

C18H25NO5 — CID 102039216

IUPAC(4S)-3-[(3R)-3-hydroxyoctanoyl]-4-[(4-hydroxyphenyl)methyl]-1,3-oxazolidin-2-one
SMILESCCCCC[C@@H](O)CC(=O)N1C(=O)OC[C@@H]1Cc1ccc(O)cc1
InChIInChI=1S/C18H25NO5/c1-2-3-4-5-16(21)11-17(22)19-14(12-24-18(19)23)10-13-6-8-15(20)9-7-13/h6-9,14,16,20-21H,2-5,10-12H2,1H3/t14-,16+/m0/s1
InChIKeySZAQFBXFCSFXAD-GOEBONIOSA-N
MW335.40 g/mol
LogP2.61
Rot. Bonds8

About (4S)-3-[(3R)-3-hydroxyoctanoyl]-4-[(4-hydroxyphenyl)methyl]-1,3-oxazolidin-2-one

(4S)-3-[(3R)-3-hydroxyoctanoyl]-4-[(4-hydroxyphenyl)methyl]-1,3-oxazolidin-2-one (PubChem CID 102039216) has the molecular formula C18H25NO5 and a molecular weight of 335.40 g/mol. Its IUPAC name is (4S)-3-[(3R)-3-hydroxyoctanoyl]-4-[(4-hydroxyphenyl)methyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[(3R)-3-hydroxyoctanoyl]-4-[(4-hydroxyphenyl)methyl]-1,3-oxazolidin-2-one
PubChem CID102039216
Molecular FormulaC18H25NO5
Molecular Weight335.40 g/mol
Exact Mass335.17
IUPAC Name(4S)-3-[(3R)-3-hydroxyoctanoyl]-4-[(4-hydroxyphenyl)methyl]-1,3-oxazolidin-2-one
SMILESCCCCC[C@@H](O)CC(=O)N1C(=O)OC[C@@H]1Cc1ccc(O)cc1
InChIInChI=1S/C18H25NO5/c1-2-3-4-5-16(21)11-17(22)19-14(12-24-18(19)23)10-13-6-8-15(20)9-7-13/h6-9,14,16,20-21H,2-5,10-12H2,1H3/t14-,16+/m0/s1
InChIKeySZAQFBXFCSFXAD-GOEBONIOSA-N
XLogP2.61
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4R)-4-benzyl-3-(3-pentyloctanoyl)-1,3-oxazolidin-2-one
CID 177137787
(4S)-3-(3-hydroxydecanoyl)-4-propan-2-yl-1,3-oxazolidin-2-one
CID 15400986
4-benzyl-3-[(2S,3S)-3-hydroxy-2-methyldecanoyl]-1,3-oxazolidin-2-one
CID 129245127
(4R)-4-benzyl-3-undecanoyl-1,3-oxazolidin-2-one
CID 71349223
(4R)-4-benzyl-3-octanoyl-1,3-oxazolidin-2-one
CID 10286343
4-benzyl-3-(2-methyldecanoyl)-1,3-oxazolidin-2-one
CID 74430125
(4R)-4-benzyl-3-[(2R,3S)-3-hydroxy-2-prop-2-enyloctanoyl]-1,3-oxazolidin-2-one
CID 11175810
(4R)-4-benzyl-3-[(2R)-2-fluoro-3-pentyloctanoyl]-1,3-oxazolidin-2-one
CID 177137934
(4S)-4-benzyl-3-[(2S)-3-(4-hydroxyphenyl)-2-methylpropanoyl]-1,3-oxazolidin-2-one
CID 58566621
(4R)-4-benzyl-3-(4-methyl-3-phenylpentanoyl)-1,3-oxazolidin-2-one
CID 100948287
benzyl (3S)-5-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-5-oxo-3-propan-2-ylpentanoate
CID 10764752
(4R)-4-benzyl-3-[2-(2-ethylphenyl)acetyl]-1,3-oxazolidin-2-one
CID 131876215

Frequently Asked Questions

What is the IUPAC name of (4S)-3-[(3R)-3-hydroxyoctanoyl]-4-[(4-hydroxyphenyl)methyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-[(3R)-3-hydroxyoctanoyl]-4-[(4-hydroxyphenyl)methyl]-1,3-oxazolidin-2-one (CID 102039216) is (4S)-3-[(3R)-3-hydroxyoctanoyl]-4-[(4-hydroxyphenyl)methyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-[(3R)-3-hydroxyoctanoyl]-4-[(4-hydroxyphenyl)methyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-[(3R)-3-hydroxyoctanoyl]-4-[(4-hydroxyphenyl)methyl]-1,3-oxazolidin-2-one is CCCCC[C@@H](O)CC(=O)N1C(=O)OC[C@@H]1Cc1ccc(O)cc1.
What is the InChIKey of (4S)-3-[(3R)-3-hydroxyoctanoyl]-4-[(4-hydroxyphenyl)methyl]-1,3-oxazolidin-2-one?
The InChIKey is SZAQFBXFCSFXAD-GOEBONIOSA-N. The full InChI is InChI=1S/C18H25NO5/c1-2-3-4-5-16(21)11-17(22)19-14(12-24-18(19)23)10-13-6-8-15(20)9-7-13/h6-9,14,16,20-21H,2-5,10-12H2,1H3/t14-,16+/m0/s1.
What are the key properties of (4S)-3-[(3R)-3-hydroxyoctanoyl]-4-[(4-hydroxyphenyl)methyl]-1,3-oxazolidin-2-one?
(4S)-3-[(3R)-3-hydroxyoctanoyl]-4-[(4-hydroxyphenyl)methyl]-1,3-oxazolidin-2-one has a molecular weight of 335.40 g/mol, XLogP of 2.61, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[(3R)-3-hydroxyoctanoyl]-4-[(4-hydroxyphenyl)methyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 102039216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).