(4S)-3-[(2S)-2-[(2R,5S)-5-[(1R)-1-hydroxyethyl]-5-methyloxolan-2-yl]-5-phenylmethoxypentanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one

C25H37NO6 — CID 14704818

IUPAC(4S)-3-[(2S)-2-[(2R,5S)-5-[(1R)-1-hydroxyethyl]-5-methyloxolan-2-yl]-5-phenylmethoxypentanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCC(C)[C@H]1COC(=O)N1C(=O)[C@@H](CCCOCc1ccccc1)[C@H]1CC[C@@](C)([C@@H](C)O)O1
InChIInChI=1S/C25H37NO6/c1-17(2)21-16-31-24(29)26(21)23(28)20(22-12-13-25(4,32-22)18(3)27)11-8-14-30-15-19-9-6-5-7-10-19/h5-7,9-10,17-18,20-22,27H,8,11-16H2,1-4H3/t18-,20+,21-,22-,25+/m1/s1
InChIKeyHPTZGSNKLZYNMB-KIVVCQIMSA-N
MW447.57 g/mol
LogP3.92
Rot. Bonds10

About (4S)-3-[(2S)-2-[(2R,5S)-5-[(1R)-1-hydroxyethyl]-5-methyloxolan-2-yl]-5-phenylmethoxypentanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one

(4S)-3-[(2S)-2-[(2R,5S)-5-[(1R)-1-hydroxyethyl]-5-methyloxolan-2-yl]-5-phenylmethoxypentanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one (PubChem CID 14704818) has the molecular formula C25H37NO6 and a molecular weight of 447.57 g/mol. Its IUPAC name is (4S)-3-[(2S)-2-[(2R,5S)-5-[(1R)-1-hydroxyethyl]-5-methyloxolan-2-yl]-5-phenylmethoxypentanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[(2S)-2-[(2R,5S)-5-[(1R)-1-hydroxyethyl]-5-methyloxolan-2-yl]-5-phenylmethoxypentanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
PubChem CID14704818
Molecular FormulaC25H37NO6
Molecular Weight447.57 g/mol
Exact Mass447.26
IUPAC Name(4S)-3-[(2S)-2-[(2R,5S)-5-[(1R)-1-hydroxyethyl]-5-methyloxolan-2-yl]-5-phenylmethoxypentanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCC(C)[C@H]1COC(=O)N1C(=O)[C@@H](CCCOCc1ccccc1)[C@H]1CC[C@@](C)([C@@H](C)O)O1
InChIInChI=1S/C25H37NO6/c1-17(2)21-16-31-24(29)26(21)23(28)20(22-12-13-25(4,32-22)18(3)27)11-8-14-30-15-19-9-6-5-7-10-19/h5-7,9-10,17-18,20-22,27H,8,11-16H2,1-4H3/t18-,20+,21-,22-,25+/m1/s1
InChIKeyHPTZGSNKLZYNMB-KIVVCQIMSA-N
XLogP3.92
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.57
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4S)-3-[(2S)-2-[(2R,5S)-5-[(1R)-1-hydroxyethyl]-5-methyloxolan-2-yl]-5-phenylmethoxypentanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one with MolForge

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Launch Full Analysis

Related Compounds

(4S)-4-benzyl-3-[(2S)-2-[(1R)-1-hydroxy-3-phenylmethoxypropyl]decanoyl]-1,3-oxazolidin-2-one
CID 46229557
(1S,2R,5R,7R,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-15-(2-phenylmethoxyethyl)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
CID 10700226
tert-butyl (4R)-4-[(1R,2S)-2-fluoro-1-hydroxy-3-[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-3-oxopropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 122223738
tert-butyl (4S)-4-[(1R,2S)-2-fluoro-1-hydroxy-3-[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-3-oxopropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 135062076
(4r,5s)-3-[(2r)-2-{(2s,2'r,4s,5s,5'r)-2,5'-Diethyl-5'-[(1s)-1-Hydroxyethyl]-4-Methyloctahydro-2,2'-Bifuran-5-Yl}butanoyl]-4-Methyl-5-Phenyl-1,3-Oxazolidin-2-One
CID 56684134
(4R,5S)-3-{(2R,3S,4S)-2-ethyl-5-[(2R,3R)-2-ethyl-3-{2-[(2R,3R)-2-ethyl-3-methyloxiran-2-yl]ethyl}oxiran-2-yl]-3-hydroxy-4-methylpentanoyl}-4-methyl-5-phenyl-1,3-oxazolidin-2-one (non-preferred name)
CID 176541129
(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
(1R,6S,7S,8S)-1-hydroxy-6-(2-hydroxypropan-2-yl)-7-(phenylmethoxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one
CID 134924675
(4R)-3-[(2R,3S,4S)-3,5-dihydroxy-2,4-dimethylpentanoyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 69363114
tert-butyl (4R,5R)-4-[(1R,2S)-2-fluoro-1-hydroxy-3-[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-3-oxopropyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
CID 122223735

Frequently Asked Questions

What is the IUPAC name of (4S)-3-[(2S)-2-[(2R,5S)-5-[(1R)-1-hydroxyethyl]-5-methyloxolan-2-yl]-5-phenylmethoxypentanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-[(2S)-2-[(2R,5S)-5-[(1R)-1-hydroxyethyl]-5-methyloxolan-2-yl]-5-phenylmethoxypentanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one (CID 14704818) is (4S)-3-[(2S)-2-[(2R,5S)-5-[(1R)-1-hydroxyethyl]-5-methyloxolan-2-yl]-5-phenylmethoxypentanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-[(2S)-2-[(2R,5S)-5-[(1R)-1-hydroxyethyl]-5-methyloxolan-2-yl]-5-phenylmethoxypentanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-[(2S)-2-[(2R,5S)-5-[(1R)-1-hydroxyethyl]-5-methyloxolan-2-yl]-5-phenylmethoxypentanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one is CC(C)[C@H]1COC(=O)N1C(=O)[C@@H](CCCOCc1ccccc1)[C@H]1CC[C@@](C)([C@@H](C)O)O1.
What is the InChIKey of (4S)-3-[(2S)-2-[(2R,5S)-5-[(1R)-1-hydroxyethyl]-5-methyloxolan-2-yl]-5-phenylmethoxypentanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The InChIKey is HPTZGSNKLZYNMB-KIVVCQIMSA-N. The full InChI is InChI=1S/C25H37NO6/c1-17(2)21-16-31-24(29)26(21)23(28)20(22-12-13-25(4,32-22)18(3)27)11-8-14-30-15-19-9-6-5-7-10-19/h5-7,9-10,17-18,20-22,27H,8,11-16H2,1-4H3/t18-,20+,21-,22-,25+/m1/s1.
What are the key properties of (4S)-3-[(2S)-2-[(2R,5S)-5-[(1R)-1-hydroxyethyl]-5-methyloxolan-2-yl]-5-phenylmethoxypentanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one?
(4S)-3-[(2S)-2-[(2R,5S)-5-[(1R)-1-hydroxyethyl]-5-methyloxolan-2-yl]-5-phenylmethoxypentanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one has a molecular weight of 447.57 g/mol, XLogP of 3.92, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[(2S)-2-[(2R,5S)-5-[(1R)-1-hydroxyethyl]-5-methyloxolan-2-yl]-5-phenylmethoxypentanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 14704818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).