(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

C22H33NO6 — CID 23307555

IUPAC(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
SMILESCC(C)[C@@H]1N(C(=O)[C@@H](C)[C@H]2OC(=CCCCCCO)C=CC2=O)C(=O)OC1(C)C
InChIInChI=1S/C22H33NO6/c1-14(2)19-22(4,5)29-21(27)23(19)20(26)15(3)18-17(25)12-11-16(28-18)10-8-6-7-9-13-24/h10-12,14-15,18-19,24H,6-9,13H2,1-5H3/t15-,18+,19-/m0/s1
InChIKeyXMVJQBJIIQJCBF-IPELMVKDSA-N
MW407.51 g/mol
LogP3.37
Rot. Bonds8

About (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

(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 (PubChem CID 23307555) has the molecular formula C22H33NO6 and a molecular weight of 407.51 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID23307555
Molecular FormulaC22H33NO6
Molecular Weight407.51 g/mol
Exact Mass407.23
IUPAC Name(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
SMILESCC(C)[C@@H]1N(C(=O)[C@@H](C)[C@H]2OC(=CCCCCCO)C=CC2=O)C(=O)OC1(C)C
InChIInChI=1S/C22H33NO6/c1-14(2)19-22(4,5)29-21(27)23(19)20(26)15(3)18-17(25)12-11-16(28-18)10-8-6-7-9-13-24/h10-12,14-15,18-19,24H,6-9,13H2,1-5H3/t15-,18+,19-/m0/s1
InChIKeyXMVJQBJIIQJCBF-IPELMVKDSA-N
XLogP3.37
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4S)-3-[(2S)-2-[(2R)-6-(6-hydroxyhexylidene)-3-oxopyran-2-yl]-2-methoxyacetyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 23307597
(4R)-3-[(2R)-2-[(2S)-6-[3-[2-(2-hydroxyethoxy)ethoxy]propylidene]-3-oxopyran-2-yl]propanoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 23307653
(4R)-3-[(2R)-2-[(2R)-6-(10-hydroxydecylidene)-3-oxopyran-2-yl]propanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 6708987
3-[2-[6-(10-hydroxydecylidene)-3-oxopyran-2-yl]-3-phenylpropanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 4091088
(4S)-3-[(2S)-2-[(2S)-6-[3-[(2S,3S,4S,5R,6R)-6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxypropylidene]-3-oxopyran-2-yl]-2-methoxyacetyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 6709105
(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
3-[2-[6-(10-hydroxydecylidene)-3-oxopyran-2-yl]-2-methoxyacetyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 5080615
4-benzyl-3-[2-[6-(6-hydroxyhexylidene)-3-oxopyran-2-yl]-3-phenylpropanoyl]-1,3-oxazolidin-2-one
CID 5243031
(4S,5R)-3-[(2S)-2-[(2S)-6-[3-(2-hydroxyethoxy)propylidene]-3-oxopyran-2-yl]propanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 6667770
(4R,5S)-3-[(2R)-2-[(2S)-6-[3-[2-(2-hydroxyethoxy)ethoxy]propylidene]-3-oxopyran-2-yl]propanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 23307612
(4R,5S)-3-[(2R)-2-[(2R)-6-[3-[2-(2-hydroxyethoxy)ethoxy]propylidene]-3-oxopyran-2-yl]propanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 6667912
[(2R,3R)-1-[(4R)-5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-17-hydroxy-2-methyl-1,4,7-trioxoheptadec-5-en-3-yl] acetate
CID 6709405

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)[C@@H]1N(C(=O)[C@@H](C)[C@H]2OC(=CCCCCCO)C=CC2=O)C(=O)OC1(C)C.
What is the InChIKey of (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?
The InChIKey is XMVJQBJIIQJCBF-IPELMVKDSA-N. The full InChI is InChI=1S/C22H33NO6/c1-14(2)19-22(4,5)29-21(27)23(19)20(26)15(3)18-17(25)12-11-16(28-18)10-8-6-7-9-13-24/h10-12,14-15,18-19,24H,6-9,13H2,1-5H3/t15-,18+,19-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 407.51 g/mol, XLogP of 3.37, 8 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)-6-(6-hydroxyhexylidene)-3-oxopyran-2-yl]propanoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 23307555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).