(2S)-1-[5-(4-hydroxybutyl)-4-(3-methylphenyl)furan-2-yl]-2-methoxy-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]propane-1,3-dione

C28H29NO7 — CID 6708950

IUPAC(2S)-1-[5-(4-hydroxybutyl)-4-(3-methylphenyl)furan-2-yl]-2-methoxy-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]propane-1,3-dione
SMILESCO[C@@H](C(=O)c1cc(-c2cccc(C)c2)c(CCCCO)o1)C(=O)N1C(=O)OC[C@@H]1c1ccccc1
InChIInChI=1S/C28H29NO7/c1-18-9-8-12-20(15-18)21-16-24(36-23(21)13-6-7-14-30)25(31)26(34-2)27(32)29-22(17-35-28(29)33)19-10-4-3-5-11-19/h3-5,8-12,15-16,22,26,30H,6-7,13-14,17H2,1-2H3/t22-,26+/m1/s1
InChIKeyVXTDEADYLKBTFG-GJZUVCINSA-N
MW491.54 g/mol
LogP4.49
Rot. Bonds10

About (2S)-1-[5-(4-hydroxybutyl)-4-(3-methylphenyl)furan-2-yl]-2-methoxy-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]propane-1,3-dione

(2S)-1-[5-(4-hydroxybutyl)-4-(3-methylphenyl)furan-2-yl]-2-methoxy-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]propane-1,3-dione (PubChem CID 6708950) has the molecular formula C28H29NO7 and a molecular weight of 491.54 g/mol. Its IUPAC name is (2S)-1-[5-(4-hydroxybutyl)-4-(3-methylphenyl)furan-2-yl]-2-methoxy-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]propane-1,3-dione.

Molecular Properties

Compound Name(2S)-1-[5-(4-hydroxybutyl)-4-(3-methylphenyl)furan-2-yl]-2-methoxy-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]propane-1,3-dione
PubChem CID6708950
Molecular FormulaC28H29NO7
Molecular Weight491.54 g/mol
Exact Mass491.19
IUPAC Name(2S)-1-[5-(4-hydroxybutyl)-4-(3-methylphenyl)furan-2-yl]-2-methoxy-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]propane-1,3-dione
SMILESCO[C@@H](C(=O)c1cc(-c2cccc(C)c2)c(CCCCO)o1)C(=O)N1C(=O)OC[C@@H]1c1ccccc1
InChIInChI=1S/C28H29NO7/c1-18-9-8-12-20(15-18)21-16-24(36-23(21)13-6-7-14-30)25(31)26(34-2)27(32)29-22(17-35-28(29)33)19-10-4-3-5-11-19/h3-5,8-12,15-16,22,26,30H,6-7,13-14,17H2,1-2H3/t22-,26+/m1/s1
InChIKeyVXTDEADYLKBTFG-GJZUVCINSA-N
XLogP4.49
TPSA106.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.54
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-[5-(6-hydroxyhexyl)-4-(3-methylphenyl)furan-2-yl]-2-methoxy-3-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)propane-1,3-dione
CID 4251501
(2R)-1-[5-(4-hydroxybutyl)-4-(3-methylphenyl)furan-2-yl]-2-methyl-3-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]propane-1,3-dione
CID 6667764
1-[5-(6-hydroxyhexyl)-4-(3-methylphenyl)furan-2-yl]-2-methyl-3-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)propane-1,3-dione
CID 4199144
1-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-3-[5-(4-hydroxybutyl)-4-(3-methylphenyl)furan-2-yl]-2-methoxypropane-1,3-dione
CID 4195882
(2S)-2-benzyl-1-[5-(6-hydroxyhexyl)-4-(3-methylphenyl)furan-2-yl]-3-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]propane-1,3-dione
CID 23307586
(2R)-2-benzyl-1-[5-(10-hydroxydecyl)-4-(3-methylphenyl)furan-2-yl]-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]propane-1,3-dione
CID 23307787
(2R)-1-[5-(6-hydroxyhexyl)-4-(3-methylphenyl)furan-2-yl]-2-methoxy-3-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]propane-1,3-dione
CID 6667909
(2R)-2-benzyl-1-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-[5-(4-hydroxybutyl)-4-(3-methylphenyl)furan-2-yl]propane-1,3-dione
CID 6667902
(2R)-1-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-[5-(6-hydroxyhexyl)-4-(3-methylphenyl)furan-2-yl]-2-methylpropane-1,3-dione
CID 6667677
(2R)-2-benzyl-1-[5-(4-hydroxybutyl)-4-(3-methylphenyl)furan-2-yl]-3-[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]propane-1,3-dione
CID 23307608
(2S)-2-benzyl-1-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-[5-[3-(2-hydroxyethoxy)propyl]-4-(3-methylphenyl)furan-2-yl]propane-1,3-dione
CID 23307755
(2R)-2-benzyl-1-[(4R)-5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-3-[5-(10-hydroxydecyl)-4-(3-methylphenyl)furan-2-yl]propane-1,3-dione
CID 6667750

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[5-(4-hydroxybutyl)-4-(3-methylphenyl)furan-2-yl]-2-methoxy-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]propane-1,3-dione?
The IUPAC name of (2S)-1-[5-(4-hydroxybutyl)-4-(3-methylphenyl)furan-2-yl]-2-methoxy-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]propane-1,3-dione (CID 6708950) is (2S)-1-[5-(4-hydroxybutyl)-4-(3-methylphenyl)furan-2-yl]-2-methoxy-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]propane-1,3-dione.
What is the SMILES notation for (2S)-1-[5-(4-hydroxybutyl)-4-(3-methylphenyl)furan-2-yl]-2-methoxy-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]propane-1,3-dione?
The canonical SMILES for (2S)-1-[5-(4-hydroxybutyl)-4-(3-methylphenyl)furan-2-yl]-2-methoxy-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]propane-1,3-dione is CO[C@@H](C(=O)c1cc(-c2cccc(C)c2)c(CCCCO)o1)C(=O)N1C(=O)OC[C@@H]1c1ccccc1.
What is the InChIKey of (2S)-1-[5-(4-hydroxybutyl)-4-(3-methylphenyl)furan-2-yl]-2-methoxy-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]propane-1,3-dione?
The InChIKey is VXTDEADYLKBTFG-GJZUVCINSA-N. The full InChI is InChI=1S/C28H29NO7/c1-18-9-8-12-20(15-18)21-16-24(36-23(21)13-6-7-14-30)25(31)26(34-2)27(32)29-22(17-35-28(29)33)19-10-4-3-5-11-19/h3-5,8-12,15-16,22,26,30H,6-7,13-14,17H2,1-2H3/t22-,26+/m1/s1.
What are the key properties of (2S)-1-[5-(4-hydroxybutyl)-4-(3-methylphenyl)furan-2-yl]-2-methoxy-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]propane-1,3-dione?
(2S)-1-[5-(4-hydroxybutyl)-4-(3-methylphenyl)furan-2-yl]-2-methoxy-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]propane-1,3-dione has a molecular weight of 491.54 g/mol, XLogP of 4.49, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[5-(4-hydroxybutyl)-4-(3-methylphenyl)furan-2-yl]-2-methoxy-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]propane-1,3-dione is sourced from PubChem (CID 6708950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).