3-hydroxy-4-(hydroxymethyl)-2-tetradecyl-2,3,4,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazin-6-one

C22H41NO4 — CID 85153258

IUPAC3-hydroxy-4-(hydroxymethyl)-2-tetradecyl-2,3,4,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazin-6-one
SMILESCCCCCCCCCCCCCCC1OC2CCC(=O)N2C(CO)C1O
InChIInChI=1S/C22H41NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-22(26)18(17-24)23-20(25)15-16-21(23)27-19/h18-19,21-22,24,26H,2-17H2,1H3
InChIKeyGHFJXQSLAJZSOD-UHFFFAOYSA-N
MW383.57 g/mol
LogP4.15
Rot. Bonds14

About 3-hydroxy-4-(hydroxymethyl)-2-tetradecyl-2,3,4,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazin-6-one

3-hydroxy-4-(hydroxymethyl)-2-tetradecyl-2,3,4,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazin-6-one (PubChem CID 85153258) has the molecular formula C22H41NO4 and a molecular weight of 383.57 g/mol. Its IUPAC name is 3-hydroxy-4-(hydroxymethyl)-2-tetradecyl-2,3,4,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazin-6-one.

Molecular Properties

Compound Name3-hydroxy-4-(hydroxymethyl)-2-tetradecyl-2,3,4,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazin-6-one
PubChem CID85153258
Molecular FormulaC22H41NO4
Molecular Weight383.57 g/mol
Exact Mass383.30
IUPAC Name3-hydroxy-4-(hydroxymethyl)-2-tetradecyl-2,3,4,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazin-6-one
SMILESCCCCCCCCCCCCCCC1OC2CCC(=O)N2C(CO)C1O
InChIInChI=1S/C22H41NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-22(26)18(17-24)23-20(25)15-16-21(23)27-19/h18-19,21-22,24,26H,2-17H2,1H3
InChIKeyGHFJXQSLAJZSOD-UHFFFAOYSA-N
XLogP4.15
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.57
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 3-hydroxy-4-(hydroxymethyl)-2-tetradecyl-2,3,4,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazin-6-one?
The IUPAC name of 3-hydroxy-4-(hydroxymethyl)-2-tetradecyl-2,3,4,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazin-6-one (CID 85153258) is 3-hydroxy-4-(hydroxymethyl)-2-tetradecyl-2,3,4,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazin-6-one.
What is the SMILES notation for 3-hydroxy-4-(hydroxymethyl)-2-tetradecyl-2,3,4,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazin-6-one?
The canonical SMILES for 3-hydroxy-4-(hydroxymethyl)-2-tetradecyl-2,3,4,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazin-6-one is CCCCCCCCCCCCCCC1OC2CCC(=O)N2C(CO)C1O.
What is the InChIKey of 3-hydroxy-4-(hydroxymethyl)-2-tetradecyl-2,3,4,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazin-6-one?
The InChIKey is GHFJXQSLAJZSOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H41NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-22(26)18(17-24)23-20(25)15-16-21(23)27-19/h18-19,21-22,24,26H,2-17H2,1H3.
What are the key properties of 3-hydroxy-4-(hydroxymethyl)-2-tetradecyl-2,3,4,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazin-6-one?
3-hydroxy-4-(hydroxymethyl)-2-tetradecyl-2,3,4,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazin-6-one has a molecular weight of 383.57 g/mol, XLogP of 4.15, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-(hydroxymethyl)-2-tetradecyl-2,3,4,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazin-6-one is sourced from PubChem (CID 85153258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).