1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

5-[(E)-1-hydroxybut-2-enyl]-4-methoxy-6-methylpyran-2-one

2.1.2 InChI

InChI=1S/C11H14O4/c1-4-5-8(12)11-7(2)15-10(13)6-9(11)14-3/h4-6,8,12H,1-3H3/b5-4+

2.1.3 InChI Key

XQPQKPDEDMGAPV-SNAWJCMRSA-N

2.1.4 Canonical SMILES

CC=CC(C1=C(OC(=O)C=C1OC)C)O

2.1.5 Isomeric SMILES

C/C=C/C(C1=C(OC(=O)C=C1OC)C)O

2.2 Synonyms

2.2.1 MeSH Synonyms

1. Pyrenocine C

2.2.2 Depositor-Supplied Synonyms

1. Pyrenocine C

2. 94474-69-8

3. Pyrenocin C Putative

4. 5-[(e)-1-hydroxybut-2-enyl]-4-methoxy-6-methylpyran-2-one

5. 2h-pyran-2-one, 5-(1-hydroxy-2-butenyl)-4-methoxy-6-methyl-, (e)-(+)-

2.3 Create Date

2006-04-28

3 Chemical and Physical Properties

Molecular Formula	C₁₁H₁₄O₄
Molecular Weight	210.23 g/mol
XLogP3	0.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Exact Mass	210.08920892 g/mol
Monoisotopic Mass	210.08920892 g/mol
Topological Polar Surface Area	55.8 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	350
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

Pyrenocine C