[(3R,4R,5S,6S)-7-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-5-hydroxy-4,6-dimethyl-7-oxoheptan-3-yl] 2-methylpropanoate

C23H33NO6 — CID 134836752

IUPAC[(3R,4R,5S,6S)-7-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-5-hydroxy-4,6-dimethyl-7-oxoheptan-3-yl] 2-methylpropanoate
SMILESCC[C@@H](OC(=O)C(C)C)[C@H](C)[C@H](O)[C@H](C)C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1
InChIInChI=1S/C23H33NO6/c1-6-19(30-22(27)14(2)3)15(4)20(25)16(5)21(26)24-18(13-29-23(24)28)12-17-10-8-7-9-11-17/h7-11,14-16,18-20,25H,6,12-13H2,1-5H3/t15-,16-,18-,19+,20-/m0/s1
InChIKeyYVLIOQOEKFZRMZ-HNULKUCHSA-N
MW419.52 g/mol
LogP3.19
Rot. Bonds9

About [(3R,4R,5S,6S)-7-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-5-hydroxy-4,6-dimethyl-7-oxoheptan-3-yl] 2-methylpropanoate

[(3R,4R,5S,6S)-7-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-5-hydroxy-4,6-dimethyl-7-oxoheptan-3-yl] 2-methylpropanoate (PubChem CID 134836752) has the molecular formula C23H33NO6 and a molecular weight of 419.52 g/mol. Its IUPAC name is [(3R,4R,5S,6S)-7-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-5-hydroxy-4,6-dimethyl-7-oxoheptan-3-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[(3R,4R,5S,6S)-7-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-5-hydroxy-4,6-dimethyl-7-oxoheptan-3-yl] 2-methylpropanoate
PubChem CID134836752
Molecular FormulaC23H33NO6
Molecular Weight419.52 g/mol
Exact Mass419.23
IUPAC Name[(3R,4R,5S,6S)-7-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-5-hydroxy-4,6-dimethyl-7-oxoheptan-3-yl] 2-methylpropanoate
SMILESCC[C@@H](OC(=O)C(C)C)[C@H](C)[C@H](O)[C@H](C)C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1
InChIInChI=1S/C23H33NO6/c1-6-19(30-22(27)14(2)3)15(4)20(25)16(5)21(26)24-18(13-29-23(24)28)12-17-10-8-7-9-11-17/h7-11,14-16,18-20,25H,6,12-13H2,1-5H3/t15-,16-,18-,19+,20-/m0/s1
InChIKeyYVLIOQOEKFZRMZ-HNULKUCHSA-N
XLogP3.19
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.52
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(3R,4R,5S,6S)-7-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-5-hydroxy-4,6-dimethyl-7-oxoheptan-3-yl] 2-methylpropanoate with MolForge

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Related Compounds

methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,3R)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-hydroxybutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate
CID 102004294
methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-hydroxypropanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate
CID 122531662
Hapalosin
CID 133055
Preussin G
CID 145971659
(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-hydroxypropanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid
CID 122531613
(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,3R)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-hydroxybutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid
CID 122531680
Hapalosin G
CID 44265030
Hapalosin D
CID 44285881
Colletopeptide A
CID 145720957
Colletopeptide B
CID 145720958
Acremolide B
CID 24853812
methyl (2S)-1-[(3S,4S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoyl]pyrrolidine-2-carboxylate
CID 127034134

Frequently Asked Questions

What is the IUPAC name of [(3R,4R,5S,6S)-7-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-5-hydroxy-4,6-dimethyl-7-oxoheptan-3-yl] 2-methylpropanoate?
The IUPAC name of [(3R,4R,5S,6S)-7-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-5-hydroxy-4,6-dimethyl-7-oxoheptan-3-yl] 2-methylpropanoate (CID 134836752) is [(3R,4R,5S,6S)-7-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-5-hydroxy-4,6-dimethyl-7-oxoheptan-3-yl] 2-methylpropanoate.
What is the SMILES notation for [(3R,4R,5S,6S)-7-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-5-hydroxy-4,6-dimethyl-7-oxoheptan-3-yl] 2-methylpropanoate?
The canonical SMILES for [(3R,4R,5S,6S)-7-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-5-hydroxy-4,6-dimethyl-7-oxoheptan-3-yl] 2-methylpropanoate is CC[C@@H](OC(=O)C(C)C)[C@H](C)[C@H](O)[C@H](C)C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1.
What is the InChIKey of [(3R,4R,5S,6S)-7-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-5-hydroxy-4,6-dimethyl-7-oxoheptan-3-yl] 2-methylpropanoate?
The InChIKey is YVLIOQOEKFZRMZ-HNULKUCHSA-N. The full InChI is InChI=1S/C23H33NO6/c1-6-19(30-22(27)14(2)3)15(4)20(25)16(5)21(26)24-18(13-29-23(24)28)12-17-10-8-7-9-11-17/h7-11,14-16,18-20,25H,6,12-13H2,1-5H3/t15-,16-,18-,19+,20-/m0/s1.
What are the key properties of [(3R,4R,5S,6S)-7-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-5-hydroxy-4,6-dimethyl-7-oxoheptan-3-yl] 2-methylpropanoate?
[(3R,4R,5S,6S)-7-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-5-hydroxy-4,6-dimethyl-7-oxoheptan-3-yl] 2-methylpropanoate has a molecular weight of 419.52 g/mol, XLogP of 3.19, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R,5S,6S)-7-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-5-hydroxy-4,6-dimethyl-7-oxoheptan-3-yl] 2-methylpropanoate is sourced from PubChem (CID 134836752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).