Xylaripyone A

C11H12O7 — CID 170989632

IUPAC3-(4-methoxy-3-methoxycarbonyl-6-oxopyran-2-yl)propanoic acid
SMILESCOC1=CC(=O)OC(=C1C(=O)OC)CCC(=O)O
InChIInChI=1S/C11H12O7/c1-16-7-5-9(14)18-6(3-4-8(12)13)10(7)11(15)17-2/h5H,3-4H2,1-2H3,(H,12,13)
InChIKeyVVOLQKOBDQMSKM-UHFFFAOYSA-N
MW256.21 g/mol
LogP-0.20
Rot. Bonds6

About Xylaripyone A

Xylaripyone A (PubChem CID 170989632) has the molecular formula C11H12O7 and a molecular weight of 256.21 g/mol. Its IUPAC name is 3-(4-methoxy-3-methoxycarbonyl-6-oxopyran-2-yl)propanoic acid.

Molecular Properties

Compound NameXylaripyone A
PubChem CID170989632
Molecular FormulaC11H12O7
Molecular Weight256.21 g/mol
Exact Mass256.06
IUPAC Name3-(4-methoxy-3-methoxycarbonyl-6-oxopyran-2-yl)propanoic acid
SMILESCOC1=CC(=O)OC(=C1C(=O)OC)CCC(=O)O
InChIInChI=1S/C11H12O7/c1-16-7-5-9(14)18-6(3-4-8(12)13)10(7)11(15)17-2/h5H,3-4H2,1-2H3,(H,12,13)
InChIKeyVVOLQKOBDQMSKM-UHFFFAOYSA-N
XLogP-0.20
TPSA99.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms18
Complexity444

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.21
LogP ≤ 5-0.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4,6-Dimethyl-5-formylpyran-2-one
CID 95775
2H-Pyran-2-one, 5-(hydroxymethyl)-4-methoxy-6-propyl-
CID 10352700
3-(4-methoxy-2-oxo-2H-pyran-6-yl)-propanoic acid
CID 24123426
5-Acetyl-4-hydroxy-2-methyl-6-oxopyran-3-carboxylic acid
CID 54726227
2H-Pyran-2-one, 5-acetyl-4-hydroxy-6-methyl-
CID 54723936
3-(4-Methoxy-6-oxopyran-2-yl)-2-oxopropanoic acid
CID 299996
Annularin K
CID 156581014
Citreo-g-pyrone
CID 10727819
5-(2-Hydroxyethyl)-4-methoxy-6-methyl-2H-pyran-2-one
CID 14077395
3-(2,6-Dimethyl-4-oxopyran-3-yl)-3-methoxyprop-2-enoic acid
CID 85247615
Pestalotiopyrone A
CID 139588079
Scirpyrone K
CID 139590687

Frequently Asked Questions

What is the IUPAC name of Xylaripyone A?
The IUPAC name of Xylaripyone A (CID 170989632) is 3-(4-methoxy-3-methoxycarbonyl-6-oxopyran-2-yl)propanoic acid.
What is the SMILES notation for Xylaripyone A?
The canonical SMILES for Xylaripyone A is COC1=CC(=O)OC(=C1C(=O)OC)CCC(=O)O.
What is the InChIKey of Xylaripyone A?
The InChIKey is VVOLQKOBDQMSKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O7/c1-16-7-5-9(14)18-6(3-4-8(12)13)10(7)11(15)17-2/h5H,3-4H2,1-2H3,(H,12,13).
What are the key properties of Xylaripyone A?
Xylaripyone A has a molecular weight of 256.21 g/mol, XLogP of -0.20, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for Xylaripyone A is sourced from PubChem (CID 170989632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).