(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

C22H33NO7 — CID 23307597

About (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

(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 (PubChem CID 23307597) has the molecular formula C22H33NO7 and a molecular weight of 423.51 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 23307597
• Molecular Formula: C22H33NO7
• Molecular Weight: 423.51 g/mol
• Exact Mass: 423.23
• IUPAC Name: (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
• SMILES: CO[C@H](C(=O)N1C(=O)OC(C)(C)[C@@H]1C(C)C)[C@H]1OC(=CCCCCCO)C=CC1=O
• InChI: InChI=1S/C22H33NO7/c1-14(2)19-22(3,4)30-21(27)23(19)20(26)18(28-5)17-16(25)12-11-15(29-17)10-8-6-7-9-13-24/h10-12,14,17-19,24H,6-9,13H2,1-5H3/t17-,18-,19-/m0/s1
• InChIKey: LRBOIQQRAXGYSX-FHWLQOOXSA-N
• XLogP: 2.74
• TPSA: 102.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.51
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CO[C@H](C(=O)N1C(=O)OC(C)(C)[C@@H]1C(C)C)[C@H]1OC(=CCCCCCO)C=CC1=O.

What is the InChIKey of (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?

The InChIKey is LRBOIQQRAXGYSX-FHWLQOOXSA-N. The full InChI is InChI=1S/C22H33NO7/c1-14(2)19-22(3,4)30-21(27)23(19)20(26)18(28-5)17-16(25)12-11-15(29-17)10-8-6-7-9-13-24/h10-12,14,17-19,24H,6-9,13H2,1-5H3/t17-,18-,19-/m0/s1.

What are the key properties of (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?

(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 has a molecular weight of 423.51 g/mol, XLogP of 2.74, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 23307597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).