Xylaripyone B

C12H14O7 — CID 170989633

IUPAC4-(4-methoxy-3-methoxycarbonyl-6-oxopyran-2-yl)butanoic acid
SMILESCOC1=CC(=O)OC(=C1C(=O)OC)CCCC(=O)O
InChIInChI=1S/C12H14O7/c1-17-8-6-10(15)19-7(4-3-5-9(13)14)11(8)12(16)18-2/h6H,3-5H2,1-2H3,(H,13,14)
InChIKeySAUGKEFMFKDDNF-UHFFFAOYSA-N
MW270.23 g/mol
LogP0.20
Rot. Bonds7

About Xylaripyone B

Xylaripyone B (PubChem CID 170989633) has the molecular formula C12H14O7 and a molecular weight of 270.23 g/mol. Its IUPAC name is 4-(4-methoxy-3-methoxycarbonyl-6-oxopyran-2-yl)butanoic acid.

Molecular Properties

Compound NameXylaripyone B
PubChem CID170989633
Molecular FormulaC12H14O7
Molecular Weight270.23 g/mol
Exact Mass270.07
IUPAC Name4-(4-methoxy-3-methoxycarbonyl-6-oxopyran-2-yl)butanoic acid
SMILESCOC1=CC(=O)OC(=C1C(=O)OC)CCCC(=O)O
InChIInChI=1S/C12H14O7/c1-17-8-6-10(15)19-7(4-3-5-9(13)14)11(8)12(16)18-2/h6H,3-5H2,1-2H3,(H,13,14)
InChIKeySAUGKEFMFKDDNF-UHFFFAOYSA-N
XLogP0.20
TPSA99.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms19
Complexity459

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.23
LogP ≤ 50.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3,3'-Methylenebis(4-hydroxy-6-methyl-2H-pyran-2-one)
CID 54686330
Csypyrone B2
CID 71519960
Lunatinin E
CID 156582562
Xylaripyone E
CID 170989623
Xylaripyone F
CID 170989624
Xylaripyone A
CID 170989632
Xylaripyone C
CID 170989634
Methyl 4-hydroxy-6-oxo-2-propylpyran-3-carboxylate
CID 134855401
Trichoharzianone
CID 170989477
3-(4-Hydroxy-2-oxopyran-3-yl)propanoic acid
CID 54749177
Methyl 2-ethyl-4-(2-methoxy-2-oxoethyl)-6-oxopyran-3-carboxylate
CID 13814106
2-(2-Ethyl-3-methoxycarbonyl-6-oxopyran-4-yl)acetic acid
CID 13814107

Frequently Asked Questions

What is the IUPAC name of Xylaripyone B?
The IUPAC name of Xylaripyone B (CID 170989633) is 4-(4-methoxy-3-methoxycarbonyl-6-oxopyran-2-yl)butanoic acid.
What is the SMILES notation for Xylaripyone B?
The canonical SMILES for Xylaripyone B is COC1=CC(=O)OC(=C1C(=O)OC)CCCC(=O)O.
What is the InChIKey of Xylaripyone B?
The InChIKey is SAUGKEFMFKDDNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O7/c1-17-8-6-10(15)19-7(4-3-5-9(13)14)11(8)12(16)18-2/h6H,3-5H2,1-2H3,(H,13,14).
What are the key properties of Xylaripyone B?
Xylaripyone B has a molecular weight of 270.23 g/mol, XLogP of 0.20, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for Xylaripyone B is sourced from PubChem (CID 170989633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).