(2S)-5-ethyl-3'-(1-hydroxyethylidene)-6'-methylspiro[3H-1,3-benzoxazole-2,4'-pyran]-2'-one

C16H17NO4 — CID 98115931

IUPAC(2S)-5-ethyl-3'-(1-hydroxyethylidene)-6'-methylspiro[3H-1,3-benzoxazole-2,4'-pyran]-2'-one
SMILESCCc1ccc2c(c1)N[C@@]1(C=C(C)OC(=O)C1=C(C)O)O2
InChIInChI=1S/C16H17NO4/c1-4-11-5-6-13-12(7-11)17-16(21-13)8-9(2)20-15(19)14(16)10(3)18/h5-8,17-18H,4H2,1-3H3/t16-/m0/s1
InChIKeyFZUDLCQCRRHUHK-INIZCTEOSA-N
MW287.31 g/mol
LogP3.04
Rot. Bonds1

About (2S)-5-ethyl-3'-(1-hydroxyethylidene)-6'-methylspiro[3H-1,3-benzoxazole-2,4'-pyran]-2'-one

(2S)-5-ethyl-3'-(1-hydroxyethylidene)-6'-methylspiro[3H-1,3-benzoxazole-2,4'-pyran]-2'-one (PubChem CID 98115931) has the molecular formula C16H17NO4 and a molecular weight of 287.31 g/mol. Its IUPAC name is (2S)-5-ethyl-3'-(1-hydroxyethylidene)-6'-methylspiro[3H-1,3-benzoxazole-2,4'-pyran]-2'-one.

Molecular Properties

Compound Name(2S)-5-ethyl-3'-(1-hydroxyethylidene)-6'-methylspiro[3H-1,3-benzoxazole-2,4'-pyran]-2'-one
PubChem CID98115931
Molecular FormulaC16H17NO4
Molecular Weight287.31 g/mol
Exact Mass287.12
IUPAC Name(2S)-5-ethyl-3'-(1-hydroxyethylidene)-6'-methylspiro[3H-1,3-benzoxazole-2,4'-pyran]-2'-one
SMILESCCc1ccc2c(c1)N[C@@]1(C=C(C)OC(=O)C1=C(C)O)O2
InChIInChI=1S/C16H17NO4/c1-4-11-5-6-13-12(7-11)17-16(21-13)8-9(2)20-15(19)14(16)10(3)18/h5-8,17-18H,4H2,1-3H3/t16-/m0/s1
InChIKeyFZUDLCQCRRHUHK-INIZCTEOSA-N
XLogP3.04
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-5-ethyl-3'-(1-hydroxyethylidene)-6'-methylspiro[3H-1,3-benzoxazole-2,4'-pyran]-2'-one?
The IUPAC name of (2S)-5-ethyl-3'-(1-hydroxyethylidene)-6'-methylspiro[3H-1,3-benzoxazole-2,4'-pyran]-2'-one (CID 98115931) is (2S)-5-ethyl-3'-(1-hydroxyethylidene)-6'-methylspiro[3H-1,3-benzoxazole-2,4'-pyran]-2'-one.
What is the SMILES notation for (2S)-5-ethyl-3'-(1-hydroxyethylidene)-6'-methylspiro[3H-1,3-benzoxazole-2,4'-pyran]-2'-one?
The canonical SMILES for (2S)-5-ethyl-3'-(1-hydroxyethylidene)-6'-methylspiro[3H-1,3-benzoxazole-2,4'-pyran]-2'-one is CCc1ccc2c(c1)N[C@@]1(C=C(C)OC(=O)C1=C(C)O)O2.
What is the InChIKey of (2S)-5-ethyl-3'-(1-hydroxyethylidene)-6'-methylspiro[3H-1,3-benzoxazole-2,4'-pyran]-2'-one?
The InChIKey is FZUDLCQCRRHUHK-INIZCTEOSA-N. The full InChI is InChI=1S/C16H17NO4/c1-4-11-5-6-13-12(7-11)17-16(21-13)8-9(2)20-15(19)14(16)10(3)18/h5-8,17-18H,4H2,1-3H3/t16-/m0/s1.
What are the key properties of (2S)-5-ethyl-3'-(1-hydroxyethylidene)-6'-methylspiro[3H-1,3-benzoxazole-2,4'-pyran]-2'-one?
(2S)-5-ethyl-3'-(1-hydroxyethylidene)-6'-methylspiro[3H-1,3-benzoxazole-2,4'-pyran]-2'-one has a molecular weight of 287.31 g/mol, XLogP of 3.04, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-ethyl-3'-(1-hydroxyethylidene)-6'-methylspiro[3H-1,3-benzoxazole-2,4'-pyran]-2'-one is sourced from PubChem (CID 98115931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).