(4R)-4-benzyl-3-[(2R,3S)-2-ethenyl-3-hydroxy-5-[(4-methoxyphenyl)methoxy]pentanoyl]-1,3-oxazolidin-2-one

C25H29NO6 — CID 166513975

IUPAC(4R)-4-benzyl-3-[(2R,3S)-2-ethenyl-3-hydroxy-5-[(4-methoxyphenyl)methoxy]pentanoyl]-1,3-oxazolidin-2-one
SMILESC=C[C@@H](C(=O)N1C(=O)OC[C@H]1Cc1ccccc1)[C@@H](O)CCOCc1ccc(OC)cc1
InChIInChI=1S/C25H29NO6/c1-3-22(23(27)13-14-31-16-19-9-11-21(30-2)12-10-19)24(28)26-20(17-32-25(26)29)15-18-7-5-4-6-8-18/h3-12,20,22-23,27H,1,13-17H2,2H3/t20-,22-,23+/m1/s1
InChIKeyHMDWRGREEGQZSS-MZYLBHOOSA-N
MW439.51 g/mol
LogP3.36
Rot. Bonds11

About (4R)-4-benzyl-3-[(2R,3S)-2-ethenyl-3-hydroxy-5-[(4-methoxyphenyl)methoxy]pentanoyl]-1,3-oxazolidin-2-one

(4R)-4-benzyl-3-[(2R,3S)-2-ethenyl-3-hydroxy-5-[(4-methoxyphenyl)methoxy]pentanoyl]-1,3-oxazolidin-2-one (PubChem CID 166513975) has the molecular formula C25H29NO6 and a molecular weight of 439.51 g/mol. Its IUPAC name is (4R)-4-benzyl-3-[(2R,3S)-2-ethenyl-3-hydroxy-5-[(4-methoxyphenyl)methoxy]pentanoyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4R)-4-benzyl-3-[(2R,3S)-2-ethenyl-3-hydroxy-5-[(4-methoxyphenyl)methoxy]pentanoyl]-1,3-oxazolidin-2-one
PubChem CID166513975
Molecular FormulaC25H29NO6
Molecular Weight439.51 g/mol
Exact Mass439.20
IUPAC Name(4R)-4-benzyl-3-[(2R,3S)-2-ethenyl-3-hydroxy-5-[(4-methoxyphenyl)methoxy]pentanoyl]-1,3-oxazolidin-2-one
SMILESC=C[C@@H](C(=O)N1C(=O)OC[C@H]1Cc1ccccc1)[C@@H](O)CCOCc1ccc(OC)cc1
InChIInChI=1S/C25H29NO6/c1-3-22(23(27)13-14-31-16-19-9-11-21(30-2)12-10-19)24(28)26-20(17-32-25(26)29)15-18-7-5-4-6-8-18/h3-12,20,22-23,27H,1,13-17H2,2H3/t20-,22-,23+/m1/s1
InChIKeyHMDWRGREEGQZSS-MZYLBHOOSA-N
XLogP3.36
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4R)-4-benzyl-3-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-5-[(4-methoxyphenyl)methoxy]pentanoyl]-1,3-oxazolidin-2-one
CID 156665880
(4S)-4-benzyl-3-[(2S,3R)-3-hydroxy-2-[(3S)-2-methyl-6-phenylmethoxyhex-1-en-3-yl]oxypent-4-enoyl]-1,3-oxazolidin-2-one
CID 122227480
(4R)-4-benzyl-3-[(2R)-2-methyl-6-phenylmethoxyhexanoyl]-1,3-oxazolidin-2-one
CID 10318531
(4R)-4-benzyl-3-[(2R,3S)-3-hydroxy-2-phenylmethoxypent-4-enoyl]-1,3-oxazolidin-2-one
CID 11222755
(4S)-3-(2-chloropropanoyl)-4-[(4-methoxyphenyl)methyl]-1,3-oxazolidin-2-one
CID 139669353
(4S)-3-(2-bromopropanoyl)-4-[(4-methoxyphenyl)methyl]-1,3-oxazolidin-2-one
CID 139669360
(4R)-4-benzyl-3-[(Z)-2-fluoro-3-(4-methoxyphenyl)prop-2-enoyl]-1,3-oxazolidin-2-one
CID 118550949
(4R)-4-benzyl-3-[(2R,3S)-3-hydroxy-2-prop-2-enyloctanoyl]-1,3-oxazolidin-2-one
CID 11175810
4-benzyl-3-[2-[2-(2-methoxyethoxymethoxy)ethyl]-3,3-dimethylbutanoyl]-1,3-oxazolidin-2-one
CID 118482741
(4R)-4-benzyl-3-[(2R,3S,4R)-3-[(4-methoxyphenyl)methoxy]-2,4-dimethyl-5-triethylsilyloxypentanoyl]-1,3-oxazolidin-2-one
CID 132553527
(4S)-3-[(2S)-2-azido-2-(4-methoxyphenyl)acetyl]-4-benzyl-1,3-oxazolidin-2-one
CID 10546847
4-benzyl-3-[(2S,3S)-3-hydroxy-2-methyldecanoyl]-1,3-oxazolidin-2-one
CID 129245127

Frequently Asked Questions

What is the IUPAC name of (4R)-4-benzyl-3-[(2R,3S)-2-ethenyl-3-hydroxy-5-[(4-methoxyphenyl)methoxy]pentanoyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4R)-4-benzyl-3-[(2R,3S)-2-ethenyl-3-hydroxy-5-[(4-methoxyphenyl)methoxy]pentanoyl]-1,3-oxazolidin-2-one (CID 166513975) is (4R)-4-benzyl-3-[(2R,3S)-2-ethenyl-3-hydroxy-5-[(4-methoxyphenyl)methoxy]pentanoyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4R)-4-benzyl-3-[(2R,3S)-2-ethenyl-3-hydroxy-5-[(4-methoxyphenyl)methoxy]pentanoyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4R)-4-benzyl-3-[(2R,3S)-2-ethenyl-3-hydroxy-5-[(4-methoxyphenyl)methoxy]pentanoyl]-1,3-oxazolidin-2-one is C=C[C@@H](C(=O)N1C(=O)OC[C@H]1Cc1ccccc1)[C@@H](O)CCOCc1ccc(OC)cc1.
What is the InChIKey of (4R)-4-benzyl-3-[(2R,3S)-2-ethenyl-3-hydroxy-5-[(4-methoxyphenyl)methoxy]pentanoyl]-1,3-oxazolidin-2-one?
The InChIKey is HMDWRGREEGQZSS-MZYLBHOOSA-N. The full InChI is InChI=1S/C25H29NO6/c1-3-22(23(27)13-14-31-16-19-9-11-21(30-2)12-10-19)24(28)26-20(17-32-25(26)29)15-18-7-5-4-6-8-18/h3-12,20,22-23,27H,1,13-17H2,2H3/t20-,22-,23+/m1/s1.
What are the key properties of (4R)-4-benzyl-3-[(2R,3S)-2-ethenyl-3-hydroxy-5-[(4-methoxyphenyl)methoxy]pentanoyl]-1,3-oxazolidin-2-one?
(4R)-4-benzyl-3-[(2R,3S)-2-ethenyl-3-hydroxy-5-[(4-methoxyphenyl)methoxy]pentanoyl]-1,3-oxazolidin-2-one has a molecular weight of 439.51 g/mol, XLogP of 3.36, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-benzyl-3-[(2R,3S)-2-ethenyl-3-hydroxy-5-[(4-methoxyphenyl)methoxy]pentanoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 166513975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).