(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

C23H27NO7 — CID 6667770

IUPAC(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
SMILESC[C@H](C(=O)N1C(=O)O[C@H](c2ccccc2)[C@@H]1C)[C@@H]1OC(=CCCOCCO)C=CC1=O
InChIInChI=1S/C23H27NO7/c1-15(20-19(26)11-10-18(30-20)9-6-13-29-14-12-25)22(27)24-16(2)21(31-23(24)28)17-7-4-3-5-8-17/h3-5,7-11,15-16,20-21,25H,6,12-14H2,1-2H3/t15-,16-,20-,21-/m0/s1
InChIKeyLDHQGDIRRASXSU-LRGYGIHKSA-N
MW429.47 g/mol
LogP2.54
Rot. Bonds8

About (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

(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 (PubChem CID 6667770) has the molecular formula C23H27NO7 and a molecular weight of 429.47 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID6667770
Molecular FormulaC23H27NO7
Molecular Weight429.47 g/mol
Exact Mass429.18
IUPAC Name(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
SMILESC[C@H](C(=O)N1C(=O)O[C@H](c2ccccc2)[C@@H]1C)[C@@H]1OC(=CCCOCCO)C=CC1=O
InChIInChI=1S/C23H27NO7/c1-15(20-19(26)11-10-18(30-20)9-6-13-29-14-12-25)22(27)24-16(2)21(31-23(24)28)17-7-4-3-5-8-17/h3-5,7-11,15-16,20-21,25H,6,12-14H2,1-2H3/t15-,16-,20-,21-/m0/s1
InChIKeyLDHQGDIRRASXSU-LRGYGIHKSA-N
XLogP2.54
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.47
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H](C(=O)N1C(=O)O[C@H](c2ccccc2)[C@@H]1C)[C@@H]1OC(=CCCOCCO)C=CC1=O.
What is the InChIKey of (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?
The InChIKey is LDHQGDIRRASXSU-LRGYGIHKSA-N. The full InChI is InChI=1S/C23H27NO7/c1-15(20-19(26)11-10-18(30-20)9-6-13-29-14-12-25)22(27)24-16(2)21(31-23(24)28)17-7-4-3-5-8-17/h3-5,7-11,15-16,20-21,25H,6,12-14H2,1-2H3/t15-,16-,20-,21-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 429.47 g/mol, XLogP of 2.54, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 6667770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).