(4R)-3-[(2R)-2-[(2R)-6-(4-hydroxybutylidene)-3-oxopyran-2-yl]-3-phenylpropanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one

C24H29NO6 — CID 6709422

IUPAC(4R)-3-[(2R)-2-[(2R)-6-(4-hydroxybutylidene)-3-oxopyran-2-yl]-3-phenylpropanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCC(C)[C@@H]1COC(=O)N1C(=O)[C@H](Cc1ccccc1)[C@H]1OC(=CCCCO)C=CC1=O
InChIInChI=1S/C24H29NO6/c1-16(2)20-15-30-24(29)25(20)23(28)19(14-17-8-4-3-5-9-17)22-21(27)12-11-18(31-22)10-6-7-13-26/h3-5,8-12,16,19-20,22,26H,6-7,13-15H2,1-2H3/t19-,20+,22-/m1/s1
InChIKeyJIBVJYOJULMHIK-RZUBCFFCSA-N
MW427.50 g/mol
LogP3.03
Rot. Bonds8

About (4R)-3-[(2R)-2-[(2R)-6-(4-hydroxybutylidene)-3-oxopyran-2-yl]-3-phenylpropanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one

(4R)-3-[(2R)-2-[(2R)-6-(4-hydroxybutylidene)-3-oxopyran-2-yl]-3-phenylpropanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one (PubChem CID 6709422) has the molecular formula C24H29NO6 and a molecular weight of 427.50 g/mol. Its IUPAC name is (4R)-3-[(2R)-2-[(2R)-6-(4-hydroxybutylidene)-3-oxopyran-2-yl]-3-phenylpropanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4R)-3-[(2R)-2-[(2R)-6-(4-hydroxybutylidene)-3-oxopyran-2-yl]-3-phenylpropanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
PubChem CID6709422
Molecular FormulaC24H29NO6
Molecular Weight427.50 g/mol
Exact Mass427.20
IUPAC Name(4R)-3-[(2R)-2-[(2R)-6-(4-hydroxybutylidene)-3-oxopyran-2-yl]-3-phenylpropanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCC(C)[C@@H]1COC(=O)N1C(=O)[C@H](Cc1ccccc1)[C@H]1OC(=CCCCO)C=CC1=O
InChIInChI=1S/C24H29NO6/c1-16(2)20-15-30-24(29)25(20)23(28)19(14-17-8-4-3-5-9-17)22-21(27)12-11-18(31-22)10-6-7-13-26/h3-5,8-12,16,19-20,22,26H,6-7,13-15H2,1-2H3/t19-,20+,22-/m1/s1
InChIKeyJIBVJYOJULMHIK-RZUBCFFCSA-N
XLogP3.03
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4R)-3-[(2R)-2-[(2R)-6-(4-hydroxybutylidene)-3-oxopyran-2-yl]-3-phenylpropanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one with MolForge

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Related Compounds

3-[2-[6-(10-hydroxydecylidene)-3-oxopyran-2-yl]-3-phenylpropanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 4091088
4-benzyl-3-[2-[6-(6-hydroxyhexylidene)-3-oxopyran-2-yl]-3-phenylpropanoyl]-1,3-oxazolidin-2-one
CID 5243031
(4S)-4-benzyl-3-[(2S)-2-[(2S)-6-[3-(2-hydroxyethoxy)propylidene]-3-oxopyran-2-yl]-3-phenylpropanoyl]-1,3-oxazolidin-2-one
CID 6667710
(4R)-3-[(2R)-2-[(2R)-6-(10-hydroxydecylidene)-3-oxopyran-2-yl]propanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 6708987
(3R)-2,3-dibenzyl-1,4-bis[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]butane-1,4-dione
CID 134462003
(4S)-3-(2-methyl-3-phenylpropanoyl)-4-propan-2-yl-1,3-oxazolidin-2-one
CID 134835001
(4S,5R)-3-[(2S)-2-[(2S)-6-[3-[2-(2-hydroxyethoxy)ethoxy]propylidene]-3-oxopyran-2-yl]-3-phenylpropanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 6709560
(4R)-4-benzyl-3-[(2R)-2-[(2S)-6-[3-[2-(2-hydroxyethoxy)ethoxy]propylidene]-3-oxopyran-2-yl]-2-methoxyacetyl]-1,3-oxazolidin-2-one
CID 23307715
(4R)-3-[(2S)-2-[(2R,6S)-5-bromo-6-hydroxy-6-[3-[2-(2-hydroxyethoxy)ethoxy]propyl]-3-oxopyran-2-yl]-3-phenylpropanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 135781056
(4R,5S)-3-[(2R)-2-[(2R)-6-[3-[(2R)-3-hydroxy-2-phenylmethoxypropoxy]propylidene]-3-oxopyran-2-yl]-3-phenylpropanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 6667795
(4S)-3-[(2S)-2-[(2R)-6-(6-hydroxyhexylidene)-3-oxopyran-2-yl]propanoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 23307555
4-benzyl-3-[2-[6-[3-[6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxypropylidene]-3-oxopyran-2-yl]propanoyl]-1,3-oxazolidin-2-one
CID 3529857

Frequently Asked Questions

What is the IUPAC name of (4R)-3-[(2R)-2-[(2R)-6-(4-hydroxybutylidene)-3-oxopyran-2-yl]-3-phenylpropanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The IUPAC name of (4R)-3-[(2R)-2-[(2R)-6-(4-hydroxybutylidene)-3-oxopyran-2-yl]-3-phenylpropanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one (CID 6709422) is (4R)-3-[(2R)-2-[(2R)-6-(4-hydroxybutylidene)-3-oxopyran-2-yl]-3-phenylpropanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4R)-3-[(2R)-2-[(2R)-6-(4-hydroxybutylidene)-3-oxopyran-2-yl]-3-phenylpropanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The canonical SMILES for (4R)-3-[(2R)-2-[(2R)-6-(4-hydroxybutylidene)-3-oxopyran-2-yl]-3-phenylpropanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one is CC(C)[C@@H]1COC(=O)N1C(=O)[C@H](Cc1ccccc1)[C@H]1OC(=CCCCO)C=CC1=O.
What is the InChIKey of (4R)-3-[(2R)-2-[(2R)-6-(4-hydroxybutylidene)-3-oxopyran-2-yl]-3-phenylpropanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The InChIKey is JIBVJYOJULMHIK-RZUBCFFCSA-N. The full InChI is InChI=1S/C24H29NO6/c1-16(2)20-15-30-24(29)25(20)23(28)19(14-17-8-4-3-5-9-17)22-21(27)12-11-18(31-22)10-6-7-13-26/h3-5,8-12,16,19-20,22,26H,6-7,13-15H2,1-2H3/t19-,20+,22-/m1/s1.
What are the key properties of (4R)-3-[(2R)-2-[(2R)-6-(4-hydroxybutylidene)-3-oxopyran-2-yl]-3-phenylpropanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one?
(4R)-3-[(2R)-2-[(2R)-6-(4-hydroxybutylidene)-3-oxopyran-2-yl]-3-phenylpropanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one has a molecular weight of 427.50 g/mol, XLogP of 3.03, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-[(2R)-2-[(2R)-6-(4-hydroxybutylidene)-3-oxopyran-2-yl]-3-phenylpropanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 6709422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).