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Chemistry

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Also known as: Pyrenocine c, 94474-69-8, Pyrenocin c putative, 5-[(e)-1-hydroxybut-2-enyl]-4-methoxy-6-methylpyran-2-one, 2h-pyran-2-one, 5-(1-hydroxy-2-butenyl)-4-methoxy-6-methyl-, (e)-(+)-
Molecular Formula
C11H14O4
Molecular Weight
210.23  g/mol
InChI Key
XQPQKPDEDMGAPV-SNAWJCMRSA-N

Pyrenocine C
5-[(2E)-1-hydroxybut-2-en-1-yl]-4-methoxy-6-methylpyran-2-one is a natural product found in Setophoma terrestris with data available.
1 2D Structure

Pyrenocine C

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 Weight 210.23 g/mol
Molecular Formula C11H14O4
XLogP30.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Exact Mass210.08920892 g/mol
Monoisotopic Mass210.08920892 g/mol
Topological Polar Surface Area55.8 Ų
Heavy Atom Count15
Formal Charge0
Complexity350
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

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