(2S)-7-bromo-3'-(1-hydroxyethylidene)-5,6,6'-trimethylspiro[3H-1,3-benzoxazole-2,4'-pyran]-2'-one

C16H16BrNO4 — CID 98115918

IUPAC(2S)-7-bromo-3'-(1-hydroxyethylidene)-5,6,6'-trimethylspiro[3H-1,3-benzoxazole-2,4'-pyran]-2'-one
SMILESCC1=C[C@@]2(Nc3cc(C)c(C)c(Br)c3O2)C(=C(C)O)C(=O)O1
InChIInChI=1S/C16H16BrNO4/c1-7-5-11-14(13(17)9(7)3)22-16(18-11)6-8(2)21-15(20)12(16)10(4)19/h5-6,18-19H,1-4H3/t16-/m0/s1
InChIKeyQCLMGTFAAQNIGA-INIZCTEOSA-N
MW366.21 g/mol
LogP3.86
Rot. Bonds

About (2S)-7-bromo-3'-(1-hydroxyethylidene)-5,6,6'-trimethylspiro[3H-1,3-benzoxazole-2,4'-pyran]-2'-one

(2S)-7-bromo-3'-(1-hydroxyethylidene)-5,6,6'-trimethylspiro[3H-1,3-benzoxazole-2,4'-pyran]-2'-one (PubChem CID 98115918) has the molecular formula C16H16BrNO4 and a molecular weight of 366.21 g/mol. Its IUPAC name is (2S)-7-bromo-3'-(1-hydroxyethylidene)-5,6,6'-trimethylspiro[3H-1,3-benzoxazole-2,4'-pyran]-2'-one.

Molecular Properties

Compound Name(2S)-7-bromo-3'-(1-hydroxyethylidene)-5,6,6'-trimethylspiro[3H-1,3-benzoxazole-2,4'-pyran]-2'-one
PubChem CID98115918
Molecular FormulaC16H16BrNO4
Molecular Weight366.21 g/mol
Exact Mass365.03
IUPAC Name(2S)-7-bromo-3'-(1-hydroxyethylidene)-5,6,6'-trimethylspiro[3H-1,3-benzoxazole-2,4'-pyran]-2'-one
SMILESCC1=C[C@@]2(Nc3cc(C)c(C)c(Br)c3O2)C(=C(C)O)C(=O)O1
InChIInChI=1S/C16H16BrNO4/c1-7-5-11-14(13(17)9(7)3)22-16(18-11)6-8(2)21-15(20)12(16)10(4)19/h5-6,18-19H,1-4H3/t16-/m0/s1
InChIKeyQCLMGTFAAQNIGA-INIZCTEOSA-N
XLogP3.86
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.21
LogP ≤ 53.86
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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Related Compounds

2'-amino-7-bromo-6'-methyl-5-phenylspiro[3H-1,3-benzoxazole-2,4'-pyran]-3'-carboxamide
CID 45923269
1-(7-bromo-2',5,6'-trimethylspiro[3H-1,3-benzoxazole-2,4'-pyran]-3'-yl)ethanone
CID 45923290
1-(7-bromo-5-ethyl-2',6'-dimethylspiro[3H-1,3-benzoxazole-2,4'-pyran]-3'-yl)ethanone
CID 45923291
1-(7-bromo-2',6'-dimethyl-5-propan-2-ylspiro[3H-1,3-benzoxazole-2,4'-pyran]-3'-yl)ethanone
CID 45923294
2'-amino-7-bromo-5,6,6'-trimethylspiro[3H-1,3-benzoxazole-2,4'-pyran]-3'-carbonitrile
CID 45923412
2'-amino-7-bromo-5,6'-dimethylspiro[3H-1,3-benzoxazole-2,4'-pyran]-3'-carboxamide
CID 45923419
2'-amino-7-bromo-5-ethyl-6'-methylspiro[3H-1,3-benzoxazole-2,4'-pyran]-3'-carboxamide
CID 45923420
2'-amino-7-bromo-6'-methyl-5-propan-2-ylspiro[3H-1,3-benzoxazole-2,4'-pyran]-3'-carboxamide
CID 45923423
1-(7-bromo-5-tert-butyl-2',6'-dimethylspiro[3H-1,3-benzoxazole-2,4'-pyran]-3'-yl)ethanone
CID 45923424
1-(7-bromo-2',6'-dimethyl-5-phenylspiro[3H-1,3-benzoxazole-2,4'-pyran]-3'-yl)ethanone
CID 45923427
2'-amino-7-bromo-5-tert-butyl-6'-methylspiro[3H-1,3-benzoxazole-2,4'-pyran]-3'-carboxamide
CID 45923443
2'-amino-7-bromo-5,6,6'-trimethylspiro[3H-1,3-benzoxazole-2,4'-pyran]-3'-carboxamide
CID 45923446

Frequently Asked Questions

What is the IUPAC name of (2S)-7-bromo-3'-(1-hydroxyethylidene)-5,6,6'-trimethylspiro[3H-1,3-benzoxazole-2,4'-pyran]-2'-one?
The IUPAC name of (2S)-7-bromo-3'-(1-hydroxyethylidene)-5,6,6'-trimethylspiro[3H-1,3-benzoxazole-2,4'-pyran]-2'-one (CID 98115918) is (2S)-7-bromo-3'-(1-hydroxyethylidene)-5,6,6'-trimethylspiro[3H-1,3-benzoxazole-2,4'-pyran]-2'-one.
What is the SMILES notation for (2S)-7-bromo-3'-(1-hydroxyethylidene)-5,6,6'-trimethylspiro[3H-1,3-benzoxazole-2,4'-pyran]-2'-one?
The canonical SMILES for (2S)-7-bromo-3'-(1-hydroxyethylidene)-5,6,6'-trimethylspiro[3H-1,3-benzoxazole-2,4'-pyran]-2'-one is CC1=C[C@@]2(Nc3cc(C)c(C)c(Br)c3O2)C(=C(C)O)C(=O)O1.
What is the InChIKey of (2S)-7-bromo-3'-(1-hydroxyethylidene)-5,6,6'-trimethylspiro[3H-1,3-benzoxazole-2,4'-pyran]-2'-one?
The InChIKey is QCLMGTFAAQNIGA-INIZCTEOSA-N. The full InChI is InChI=1S/C16H16BrNO4/c1-7-5-11-14(13(17)9(7)3)22-16(18-11)6-8(2)21-15(20)12(16)10(4)19/h5-6,18-19H,1-4H3/t16-/m0/s1.
What are the key properties of (2S)-7-bromo-3'-(1-hydroxyethylidene)-5,6,6'-trimethylspiro[3H-1,3-benzoxazole-2,4'-pyran]-2'-one?
(2S)-7-bromo-3'-(1-hydroxyethylidene)-5,6,6'-trimethylspiro[3H-1,3-benzoxazole-2,4'-pyran]-2'-one has a molecular weight of 366.21 g/mol, XLogP of 3.86, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-7-bromo-3'-(1-hydroxyethylidene)-5,6,6'-trimethylspiro[3H-1,3-benzoxazole-2,4'-pyran]-2'-one is sourced from PubChem (CID 98115918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).