(4R)-4-benzyl-3-[(2R,3S,4S)-4-(2-ethyl-1,3-dioxolan-2-yl)-3-hydroxy-2-methylpentanoyl]-1,3-oxazolidin-2-one

C21H29NO6 — CID 10862105

IUPAC(4R)-4-benzyl-3-[(2R,3S,4S)-4-(2-ethyl-1,3-dioxolan-2-yl)-3-hydroxy-2-methylpentanoyl]-1,3-oxazolidin-2-one
SMILESCCC1([C@@H](C)[C@H](O)[C@@H](C)C(=O)N2C(=O)OC[C@H]2Cc2ccccc2)OCCO1
InChIInChI=1S/C21H29NO6/c1-4-21(27-10-11-28-21)15(3)18(23)14(2)19(24)22-17(13-26-20(22)25)12-16-8-6-5-7-9-16/h5-9,14-15,17-18,23H,4,10-13H2,1-3H3/t14-,15+,17-,18-/m1/s1
InChIKeyMJIAOKFPVOWSFK-CYGHRXIMSA-N
MW391.46 g/mol
LogP2.36
Rot. Bonds7

About (4R)-4-benzyl-3-[(2R,3S,4S)-4-(2-ethyl-1,3-dioxolan-2-yl)-3-hydroxy-2-methylpentanoyl]-1,3-oxazolidin-2-one

(4R)-4-benzyl-3-[(2R,3S,4S)-4-(2-ethyl-1,3-dioxolan-2-yl)-3-hydroxy-2-methylpentanoyl]-1,3-oxazolidin-2-one (PubChem CID 10862105) has the molecular formula C21H29NO6 and a molecular weight of 391.46 g/mol. Its IUPAC name is (4R)-4-benzyl-3-[(2R,3S,4S)-4-(2-ethyl-1,3-dioxolan-2-yl)-3-hydroxy-2-methylpentanoyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4R)-4-benzyl-3-[(2R,3S,4S)-4-(2-ethyl-1,3-dioxolan-2-yl)-3-hydroxy-2-methylpentanoyl]-1,3-oxazolidin-2-one
PubChem CID10862105
Molecular FormulaC21H29NO6
Molecular Weight391.46 g/mol
Exact Mass391.20
IUPAC Name(4R)-4-benzyl-3-[(2R,3S,4S)-4-(2-ethyl-1,3-dioxolan-2-yl)-3-hydroxy-2-methylpentanoyl]-1,3-oxazolidin-2-one
SMILESCCC1([C@@H](C)[C@H](O)[C@@H](C)C(=O)N2C(=O)OC[C@H]2Cc2ccccc2)OCCO1
InChIInChI=1S/C21H29NO6/c1-4-21(27-10-11-28-21)15(3)18(23)14(2)19(24)22-17(13-26-20(22)25)12-16-8-6-5-7-9-16/h5-9,14-15,17-18,23H,4,10-13H2,1-3H3/t14-,15+,17-,18-/m1/s1
InChIKeyMJIAOKFPVOWSFK-CYGHRXIMSA-N
XLogP2.36
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.46
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4R)-4-benzyl-3-[(2R,3S,4S)-4-(2-ethyl-1,3-dioxolan-2-yl)-3-hydroxy-2-methylpentanoyl]-1,3-oxazolidin-2-one with MolForge

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Related Compounds

(4S)-3-[(2S,3S)-4-benzyl-3-hydroxy-2-methylpent-4-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 49846980
(4S)-4-benzyl-3-[(2S)-2-[(1R)-1-hydroxy-3-phenylmethoxypropyl]decanoyl]-1,3-oxazolidin-2-one
CID 46229557
(4R)-4-benzyl-3-[(2R,3R,4S,6S)-3,7-dihydroxy-4-methoxy-2,6-dimethylheptanoyl]-1,3-oxazolidin-2-one
CID 137646396
(4R)-3-[(2R,3R,4S,6S)-7-azido-3,4-dimethoxy-2,6-dimethylheptanoyl]-4-benzyl-1,3-oxazolidin-2-one
CID 137658403
(4S)-4-benzyl-3-[(2S,3S)-3-hydroxy-2-methyl-4-methylidenenonanoyl]-1,3-oxazolidin-2-one
CID 49846983
(4S)-4-benzyl-3-[(2R,3S)-3-hydroxy-2-methyl-4-methylidenenonanoyl]-1,3-oxazolidin-2-one
CID 49847056
(4S)-4-benzyl-3-[(2R)-2-[(2S,5S)-5-(hydroxymethyl)oxolan-2-yl]propanoyl]-1,3-oxazolidin-2-one
CID 101030321
(4R)-4-benzyl-3-[(2S)-2-[(2S,5S)-5-(hydroxymethyl)oxolan-2-yl]propanoyl]-1,3-oxazolidin-2-one
CID 101030324
(4S)-4-benzyl-3-[(2R)-2-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]propanoyl]-1,3-oxazolidin-2-one
CID 101030325
(4S)-4-Benzyl-3[(2S,3R)-(3-hydroxy-2-methylpentanoyl)]oxazolidin-2-on
CID 11022653
(4S)-4-benzyl-3-[(2S,3R)-3-hydroxy-2-methylpent-4-enoyl]-1,3-oxazolidin-2-one
CID 11953396
(R)-tert-butyl 4-((1R,2R)-3-((R)-4-benzyl-2-oxooxazolidin-3-yl)-1-hydroxy-2-methyl-3-oxopropyl)-2,2-dimethyloxazolidine-3-carboxylate
CID 11953594

Frequently Asked Questions

What is the IUPAC name of (4R)-4-benzyl-3-[(2R,3S,4S)-4-(2-ethyl-1,3-dioxolan-2-yl)-3-hydroxy-2-methylpentanoyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4R)-4-benzyl-3-[(2R,3S,4S)-4-(2-ethyl-1,3-dioxolan-2-yl)-3-hydroxy-2-methylpentanoyl]-1,3-oxazolidin-2-one (CID 10862105) is (4R)-4-benzyl-3-[(2R,3S,4S)-4-(2-ethyl-1,3-dioxolan-2-yl)-3-hydroxy-2-methylpentanoyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4R)-4-benzyl-3-[(2R,3S,4S)-4-(2-ethyl-1,3-dioxolan-2-yl)-3-hydroxy-2-methylpentanoyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4R)-4-benzyl-3-[(2R,3S,4S)-4-(2-ethyl-1,3-dioxolan-2-yl)-3-hydroxy-2-methylpentanoyl]-1,3-oxazolidin-2-one is CCC1([C@@H](C)[C@H](O)[C@@H](C)C(=O)N2C(=O)OC[C@H]2Cc2ccccc2)OCCO1.
What is the InChIKey of (4R)-4-benzyl-3-[(2R,3S,4S)-4-(2-ethyl-1,3-dioxolan-2-yl)-3-hydroxy-2-methylpentanoyl]-1,3-oxazolidin-2-one?
The InChIKey is MJIAOKFPVOWSFK-CYGHRXIMSA-N. The full InChI is InChI=1S/C21H29NO6/c1-4-21(27-10-11-28-21)15(3)18(23)14(2)19(24)22-17(13-26-20(22)25)12-16-8-6-5-7-9-16/h5-9,14-15,17-18,23H,4,10-13H2,1-3H3/t14-,15+,17-,18-/m1/s1.
What are the key properties of (4R)-4-benzyl-3-[(2R,3S,4S)-4-(2-ethyl-1,3-dioxolan-2-yl)-3-hydroxy-2-methylpentanoyl]-1,3-oxazolidin-2-one?
(4R)-4-benzyl-3-[(2R,3S,4S)-4-(2-ethyl-1,3-dioxolan-2-yl)-3-hydroxy-2-methylpentanoyl]-1,3-oxazolidin-2-one has a molecular weight of 391.46 g/mol, XLogP of 2.36, 7 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,4S)-4-(2-ethyl-1,3-dioxolan-2-yl)-3-hydroxy-2-methylpentanoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 10862105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).