(4S)-4-benzyl-3-[(2S)-2-[(1R)-1-hydroxy-3-phenylmethoxypropyl]decanoyl]-1,3-oxazolidin-2-one

C30H41NO5 — CID 46229557

IUPAC(4S)-4-benzyl-3-[(2S)-2-[(1R)-1-hydroxy-3-phenylmethoxypropyl]decanoyl]-1,3-oxazolidin-2-one
SMILESCCCCCCCC[C@H](C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1)[C@H](O)CCOCc1ccccc1
InChIInChI=1S/C30H41NO5/c1-2-3-4-5-6-13-18-27(28(32)19-20-35-22-25-16-11-8-12-17-25)29(33)31-26(23-36-30(31)34)21-24-14-9-7-10-15-24/h7-12,14-17,26-28,32H,2-6,13,18-23H2,1H3/t26-,27-,28+/m0/s1
InChIKeyCKEWGBITFVNKTA-HZFUHODCSA-N
MW495.66 g/mol
LogP5.91
Rot. Bonds16

About (4S)-4-benzyl-3-[(2S)-2-[(1R)-1-hydroxy-3-phenylmethoxypropyl]decanoyl]-1,3-oxazolidin-2-one

(4S)-4-benzyl-3-[(2S)-2-[(1R)-1-hydroxy-3-phenylmethoxypropyl]decanoyl]-1,3-oxazolidin-2-one (PubChem CID 46229557) has the molecular formula C30H41NO5 and a molecular weight of 495.66 g/mol. Its IUPAC name is (4S)-4-benzyl-3-[(2S)-2-[(1R)-1-hydroxy-3-phenylmethoxypropyl]decanoyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-4-benzyl-3-[(2S)-2-[(1R)-1-hydroxy-3-phenylmethoxypropyl]decanoyl]-1,3-oxazolidin-2-one
PubChem CID46229557
Molecular FormulaC30H41NO5
Molecular Weight495.66 g/mol
Exact Mass495.30
IUPAC Name(4S)-4-benzyl-3-[(2S)-2-[(1R)-1-hydroxy-3-phenylmethoxypropyl]decanoyl]-1,3-oxazolidin-2-one
SMILESCCCCCCCC[C@H](C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1)[C@H](O)CCOCc1ccccc1
InChIInChI=1S/C30H41NO5/c1-2-3-4-5-6-13-18-27(28(32)19-20-35-22-25-16-11-8-12-17-25)29(33)31-26(23-36-30(31)34)21-24-14-9-7-10-15-24/h7-12,14-17,26-28,32H,2-6,13,18-23H2,1H3/t26-,27-,28+/m0/s1
InChIKeyCKEWGBITFVNKTA-HZFUHODCSA-N
XLogP5.91
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.66
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzyl-3-[(2S)-2-[(1R)-1-hydroxy-3-phenylmethoxypropyl]decanoyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-4-benzyl-3-[(2S)-2-[(1R)-1-hydroxy-3-phenylmethoxypropyl]decanoyl]-1,3-oxazolidin-2-one (CID 46229557) is (4S)-4-benzyl-3-[(2S)-2-[(1R)-1-hydroxy-3-phenylmethoxypropyl]decanoyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-4-benzyl-3-[(2S)-2-[(1R)-1-hydroxy-3-phenylmethoxypropyl]decanoyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-4-benzyl-3-[(2S)-2-[(1R)-1-hydroxy-3-phenylmethoxypropyl]decanoyl]-1,3-oxazolidin-2-one is CCCCCCCC[C@H](C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1)[C@H](O)CCOCc1ccccc1.
What is the InChIKey of (4S)-4-benzyl-3-[(2S)-2-[(1R)-1-hydroxy-3-phenylmethoxypropyl]decanoyl]-1,3-oxazolidin-2-one?
The InChIKey is CKEWGBITFVNKTA-HZFUHODCSA-N. The full InChI is InChI=1S/C30H41NO5/c1-2-3-4-5-6-13-18-27(28(32)19-20-35-22-25-16-11-8-12-17-25)29(33)31-26(23-36-30(31)34)21-24-14-9-7-10-15-24/h7-12,14-17,26-28,32H,2-6,13,18-23H2,1H3/t26-,27-,28+/m0/s1.
What are the key properties of (4S)-4-benzyl-3-[(2S)-2-[(1R)-1-hydroxy-3-phenylmethoxypropyl]decanoyl]-1,3-oxazolidin-2-one?
(4S)-4-benzyl-3-[(2S)-2-[(1R)-1-hydroxy-3-phenylmethoxypropyl]decanoyl]-1,3-oxazolidin-2-one has a molecular weight of 495.66 g/mol, XLogP of 5.91, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-benzyl-3-[(2S)-2-[(1R)-1-hydroxy-3-phenylmethoxypropyl]decanoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 46229557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).